Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_n-hexane.com Output=isavuconazole_2113413_B3LYP_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69283.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= 69285. 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-hexane) ---------------------------------------------------------------------- 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=142,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 10 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73560716 A.U. after 19 cycles NFock= 19 Conv=0.79D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95580 -24.71174 -24.71139 -19.19876 -14.42808 Alpha occ. eigenvalues -- -14.37102 -14.36085 -14.34728 -14.32834 -10.30546 Alpha occ. eigenvalues -- -10.29230 -10.28230 -10.27673 -10.27123 -10.26529 Alpha occ. eigenvalues -- -10.25662 -10.25661 -10.25147 -10.24995 -10.24132 Alpha occ. eigenvalues -- -10.23913 -10.23466 -10.23335 -10.22988 -10.22807 Alpha occ. eigenvalues -- -10.22675 -10.22015 -10.21034 -10.20570 -10.19219 Alpha occ. eigenvalues -- -8.01590 -5.97961 -5.97602 -5.97352 -1.22300 Alpha occ. eigenvalues -- -1.21766 -1.08316 -1.07294 -1.00001 -0.91859 Alpha occ. eigenvalues -- -0.91089 -0.89171 -0.87661 -0.85108 -0.83785 Alpha occ. eigenvalues -- -0.83738 -0.81107 -0.78095 -0.77835 -0.75507 Alpha occ. eigenvalues -- -0.74763 -0.72376 -0.67642 -0.66678 -0.64103 Alpha occ. eigenvalues -- -0.63453 -0.62127 -0.61577 -0.60704 -0.59664 Alpha occ. eigenvalues -- -0.58271 -0.57498 -0.55533 -0.54866 -0.53951 Alpha occ. eigenvalues -- -0.53034 -0.52094 -0.50962 -0.50409 -0.49634 Alpha occ. eigenvalues -- -0.48466 -0.47349 -0.46897 -0.46615 -0.46091 Alpha occ. eigenvalues -- -0.45446 -0.45211 -0.44848 -0.44038 -0.43759 Alpha occ. eigenvalues -- -0.43274 -0.43014 -0.42464 -0.41939 -0.41418 Alpha occ. eigenvalues -- -0.41170 -0.39377 -0.39206 -0.38025 -0.37956 Alpha occ. eigenvalues -- -0.37093 -0.36948 -0.36563 -0.35387 -0.34158 Alpha occ. eigenvalues -- -0.33246 -0.32811 -0.32589 -0.31822 -0.31016 Alpha occ. eigenvalues -- -0.29300 -0.28550 -0.28081 -0.27105 -0.26447 Alpha occ. eigenvalues -- 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-0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000040 -0.000083 -0.000000 0.005042 2 F 0.000000 -0.000000 -0.000000 -0.000832 -0.000235 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018859 4 O 0.000000 0.000000 0.004547 0.008738 -0.000000 0.002907 5 H 0.000000 0.000000 -0.000165 0.001008 -0.000000 -0.000039 6 N 0.000000 -0.043635 -0.032571 0.000007 0.000000 -0.000000 7 N 0.000000 -0.050428 0.003584 -0.000044 -0.000000 -0.000006 8 N 0.000000 0.005732 -0.045020 0.000137 -0.000000 0.000022 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000201 10 N 0.884156 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398504 0.005520 -0.000007 0.000000 -0.000000 12 C 0.000000 0.006093 0.385793 0.000649 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.001841 -0.000658 0.000000 -0.001058 14 C 0.000000 0.000002 -0.000213 -0.010499 0.000010 -0.027423 15 C -0.000000 0.000003 0.000097 -0.047105 0.000523 -0.009398 16 C 0.000000 0.000004 0.000039 0.350858 0.005711 -0.000241 17 C 0.000000 0.000001 0.000000 -0.020146 -0.042314 0.000011 18 C -0.000000 0.000000 0.000000 0.006769 0.358945 -0.000017 19 C -0.000000 0.000000 0.000000 0.000002 -0.034008 0.000164 20 C 0.000000 -0.000000 -0.000004 0.004165 0.003066 0.000444 21 C -0.000000 -0.000000 0.000032 0.000565 0.000002 0.344331 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.028010 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000426 25 C 0.001132 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005324 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041714 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.215367 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041794 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004849 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.736568 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.559340 -0.000145 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000145 0.532565 0.000069 0.000000 -0.000001 34 H -0.000000 0.000000 0.000069 0.592975 -0.000147 -0.000029 35 H 0.000000 0.000000 0.000000 -0.000147 0.587918 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000029 0.000000 0.523086 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000229 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006482 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006694 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000196 -0.000000 -0.000000 0.000000 -0.000000 0.000092 42 H 0.000000 -0.000023 -0.000106 -0.000002 -0.000000 0.000722 43 H 0.000000 0.000006 0.001318 -0.000010 -0.000000 0.000072 37 38 39 40 41 42 1 S -0.029086 0.000007 -0.000000 -0.000000 0.000116 -0.000023 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013108 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002959 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000223 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000173 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.005097 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027017 9 N 0.004577 -0.000011 0.000001 -0.000003 0.017503 0.000004 10 N 0.000000 -0.000001 0.000584 0.000544 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000084 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004193 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364082 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027955 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006850 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000091 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001493 21 C -0.000092 0.000000 0.000000 -0.000000 -0.000045 -0.000500 22 C 0.002294 -0.000004 -0.000000 0.000000 -0.000347 0.000066 23 C 0.352612 0.005021 0.000006 0.000001 0.000595 0.000000 24 C -0.005723 -0.012696 -0.000182 -0.000178 -0.013004 -0.000000 25 C -0.006243 -0.036588 0.003017 0.003151 -0.039260 -0.000000 26 C 0.002677 0.363805 -0.031855 0.000594 0.005091 0.000000 27 C 0.000095 -0.034969 0.372459 0.004566 0.000506 -0.000000 28 C 0.000000 0.003714 -0.039645 -0.040953 0.003728 0.000000 29 C 0.000003 0.000565 0.004500 0.373659 -0.037057 0.000000 30 C -0.000240 0.005289 0.000630 -0.031482 0.370939 0.000000 31 C 0.000000 -0.000229 -0.006482 -0.006694 -0.000196 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000106 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000092 0.000722 37 H 0.507032 0.002472 -0.000002 0.000000 -0.000011 0.000000 38 H 0.002472 0.601750 -0.005230 0.000016 -0.000149 0.000000 39 H -0.000002 -0.005230 0.573686 -0.000151 0.000015 0.000000 40 H 0.000000 0.000016 -0.000151 0.571675 -0.004902 0.000000 41 H -0.000011 -0.000149 0.000015 -0.004902 0.562964 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528086 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.021204 43 1 S 0.001143 2 F -0.000000 3 F 0.000128 4 O -0.001626 5 H -0.000304 6 N 0.000110 7 N 0.002723 8 N -0.036805 9 N -0.000031 10 N 0.000000 11 C -0.000229 12 C -0.000851 13 C 0.375296 14 C -0.039808 15 C 0.005780 16 C 0.000014 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000015 21 C -0.002126 22 C 0.001289 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 0.001318 34 H -0.000010 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021204 43 H 0.566375 Mulliken charges: 1 1 S 0.323713 2 F -0.294908 3 F -0.304176 4 O -0.562796 5 H 0.330839 6 N -0.475946 7 N -0.279337 8 N -0.272463 9 N -0.491069 10 N -0.494645 11 C 0.217369 12 C 0.288433 13 C -0.024531 14 C 0.186845 15 C 0.023568 16 C -0.196989 17 C 0.353069 18 C -0.169962 19 C -0.125367 20 C 0.306974 21 C -0.085302 22 C 0.086525 23 C -0.320989 24 C 0.290464 25 C 0.095269 26 C -0.128756 27 C -0.089770 28 C 0.106340 29 C -0.084297 30 C -0.111320 31 C 0.249713 32 H 0.124693 33 H 0.142778 34 H 0.113640 35 H 0.120538 36 H 0.169825 37 H 0.169636 38 H 0.107238 39 H 0.128649 40 H 0.130155 41 H 0.133422 42 H 0.164199 43 H 0.148730 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323713 2 F -0.294908 3 F -0.304176 4 O -0.231958 6 N -0.475946 7 N -0.279337 8 N -0.272463 9 N -0.491069 10 N -0.494645 11 C 0.342062 12 C 0.431211 13 C 0.288398 14 C 0.186845 15 C 0.023568 16 C -0.083349 17 C 0.353069 18 C -0.049424 19 C -0.125367 20 C 0.306974 21 C 0.084524 22 C 0.086525 23 C -0.151353 24 C 0.290464 25 C 0.095269 26 C -0.021518 27 C 0.038878 28 C 0.106340 29 C 0.045858 30 C 0.022102 31 C 0.249713 Electronic spatial extent (au): = 102084.3588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2885 Y= -6.2801 Z= 3.1719 Tot= 7.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.7175 YY= -268.6105 ZZ= -210.5082 XY= -8.4993 XZ= 27.6084 YZ= -41.6813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.5612 YY= -47.3318 ZZ= 10.7706 XY= -8.4993 XZ= 27.6084 YZ= -41.6813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.9277 YYY= -5081.6920 ZZZ= -5317.3899 XYY= -498.0095 XXY= -1398.3588 XXZ= -1180.6859 XZZ= -39.8200 YZZ= -2366.1398 YYZ= -1956.1605 XYZ= 144.8315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7892.8163 YYYY= -74579.0540 ZZZZ= -110100.9497 XXXY= -8361.9762 XXXZ= -5546.9438 YYYX= -9711.9004 YYYZ= -36378.3919 ZZZX= -1982.7535 ZZZY= -51207.2299 XXYY= -12321.9459 XXZZ= -12694.9149 YYZZ= -35181.8079 XXYZ= -9148.5046 YYXZ= -1159.0475 ZZXY= -568.9068 N-N= 2.786758113427D+03 E-N=-9.679754805492D+03 KE= 1.741321924712D+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 -0.000583528 0.000817635 0.001772619 2 9 -0.000702235 -0.001013589 -0.001097175 3 9 0.001213552 0.000890199 0.001096419 4 8 -0.003091670 0.000739332 -0.000199833 5 1 0.003094966 -0.000020469 -0.000063973 6 7 0.000159513 0.000692954 -0.000933611 7 7 -0.000013197 -0.001034862 0.000120134 8 7 -0.000094282 -0.000877878 -0.001022139 9 7 -0.000122419 0.000221069 0.000645180 10 7 -0.000076832 0.000117357 0.000287469 11 6 0.000540083 0.000889301 -0.001972983 12 6 -0.000721745 -0.000078845 0.002715789 13 6 0.000516225 0.000349987 0.001806151 14 6 -0.000498811 -0.002107479 -0.000327786 15 6 0.000605627 0.000315875 0.000714475 16 6 0.000247832 -0.000758731 -0.000666407 17 6 0.000665106 0.001400860 0.001408247 18 6 -0.000603107 -0.001806816 -0.000196917 19 6 0.000959089 0.004173968 0.000725100 20 6 -0.002338187 -0.003018290 -0.002278501 21 6 0.000102693 0.000268377 0.000530870 22 6 0.000187488 -0.001095104 -0.000919712 23 6 0.000578926 -0.001378439 -0.001485641 24 6 0.000013371 0.001452470 -0.000322615 25 6 -0.000163840 0.000222242 0.000400556 26 6 0.000137446 -0.001000143 -0.000119177 27 6 -0.000133309 -0.000522569 0.000748400 28 6 0.000196934 -0.000336122 -0.000693149 29 6 -0.000111280 0.001141165 0.000077838 30 6 0.000010282 0.000256100 -0.000112641 31 6 0.000136968 -0.000168972 -0.000527290 32 1 -0.000047754 -0.000046234 0.000211644 33 1 0.000049544 0.000511499 0.000039082 34 1 -0.000146836 0.000342327 0.000445610 35 1 0.000239599 -0.000117572 0.000031259 36 1 0.000160778 -0.000067393 -0.000099265 37 1 0.000139181 0.000215110 -0.000364948 38 1 -0.000131309 0.000573456 0.000228905 39 1 0.000107615 0.000121042 -0.000497070 40 1 0.000100686 -0.000397841 -0.000256962 41 1 -0.000132099 -0.000031821 0.000477149 42 1 -0.000127479 -0.000317651 0.000142845 43 1 -0.000323587 0.000484494 -0.000467943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173968 RMS 0.000970125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042344 RMS 0.000518897 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-2.35409905D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02114142 RMS(Int)= 0.00018599 Iteration 2 RMS(Cart)= 0.00029006 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00068 0.00000 -0.00261 -0.00261 3.39205 R2 3.23247 -0.00182 0.00000 -0.00532 -0.00533 3.22715 R3 2.54876 0.00162 0.00000 0.00294 0.00294 2.55170 R4 2.58643 0.00186 0.00000 0.00363 0.00363 2.59007 R5 1.83702 -0.00304 0.00000 -0.00574 -0.00574 1.83128 R6 2.69158 -0.00069 0.00000 -0.00165 -0.00165 2.68993 R7 2.57972 0.00014 0.00000 0.00048 0.00048 2.58020 R8 2.49462 0.00198 0.00000 0.00327 0.00327 2.49789 R9 2.57790 0.00037 0.00000 0.00052 0.00052 2.57842 R10 2.50041 0.00026 0.00000 0.00046 0.00046 2.50087 R11 2.56245 -0.00141 0.00000 -0.00278 -0.00278 2.55967 R12 2.73351 0.00074 0.00000 0.00192 0.00192 2.73542 R13 2.53464 0.00046 0.00000 0.00085 0.00085 2.53549 R14 2.55185 -0.00060 0.00000 -0.00104 -0.00104 2.55081 R15 2.19851 0.00032 0.00000 0.00025 0.00025 2.19876 R16 2.04391 -0.00022 0.00000 -0.00060 -0.00060 2.04331 R17 2.04180 -0.00042 0.00000 -0.00117 -0.00117 2.04064 R18 2.94313 -0.00011 0.00000 -0.00041 -0.00041 2.94272 R19 2.05653 -0.00032 0.00000 -0.00091 -0.00091 2.05562 R20 2.06773 -0.00074 0.00000 -0.00216 -0.00216 2.06557 R21 2.98072 0.00000 0.00000 0.00001 0.00001 2.98073 R22 2.80193 -0.00017 0.00000 -0.00049 -0.00049 2.80144 R23 2.64879 -0.00043 0.00000 -0.00105 -0.00106 2.64773 R24 2.64386 -0.00001 0.00000 -0.00001 -0.00001 2.64385 R25 2.62879 -0.00019 0.00000 -0.00049 -0.00049 2.62830 R26 2.04673 -0.00036 0.00000 -0.00102 -0.00102 2.04571 R27 2.64931 0.00015 0.00000 0.00033 0.00033 2.64964 R28 2.59689 0.00158 0.00000 0.00324 0.00324 2.60013 R29 2.05678 -0.00023 0.00000 -0.00066 -0.00066 2.05613 R30 2.57961 0.00057 0.00000 0.00119 0.00119 2.58080 R31 2.62325 -0.00069 0.00000 -0.00144 -0.00144 2.62181 R32 2.04842 -0.00008 0.00000 -0.00022 -0.00022 2.04820 R33 2.64031 0.00104 0.00000 0.00224 0.00224 2.64255 R34 2.04286 -0.00040 0.00000 -0.00112 -0.00112 2.04174 R35 2.78982 0.00002 0.00000 0.00006 0.00006 2.78988 R36 2.65508 0.00017 0.00000 0.00038 0.00038 2.65546 R37 2.65602 0.00028 0.00000 0.00061 0.00061 2.65664 R38 2.62435 -0.00036 0.00000 -0.00075 -0.00075 2.62360 R39 2.05121 -0.00061 0.00000 -0.00172 -0.00172 2.04949 R40 2.65513 0.00017 0.00000 0.00039 0.00039 2.65552 R41 2.05031 -0.00047 0.00000 -0.00133 -0.00133 2.04898 R42 2.65548 0.00012 0.00000 0.00028 0.00028 2.65575 R43 2.70837 -0.00025 0.00000 -0.00062 -0.00062 2.70776 R44 2.62409 -0.00049 0.00000 -0.00103 -0.00103 2.62306 R45 2.05053 -0.00044 0.00000 -0.00124 -0.00124 2.04928 R46 2.04827 -0.00040 0.00000 -0.00114 -0.00114 2.04713 A1 1.54789 0.00022 0.00000 0.00065 0.00064 1.54853 A2 1.89215 0.00104 0.00000 0.00651 0.00651 1.89866 A3 1.78737 0.00055 0.00000 0.00323 0.00323 1.79060 A4 1.78223 0.00104 0.00000 0.00390 0.00390 1.78613 A5 1.90994 0.00000 0.00000 -0.00049 -0.00050 1.90944 A6 2.10594 0.00066 0.00000 0.00290 0.00290 2.10884 A7 2.26689 -0.00066 0.00000 -0.00238 -0.00238 2.26451 A8 1.96773 -0.00047 0.00000 -0.00163 -0.00163 1.96610 A9 2.01585 -0.00127 0.00000 -0.00515 -0.00515 2.01070 A10 2.14728 0.00069 0.00000 0.00290 0.00290 2.15019 A11 2.12003 0.00058 0.00000 0.00225 0.00225 2.12228 A12 1.92937 -0.00033 0.00000 -0.00148 -0.00148 1.92789 A13 2.21163 0.00046 0.00000 0.00260 0.00260 2.21423 A14 2.14218 -0.00013 0.00000 -0.00112 -0.00112 2.14106 A15 1.97658 -0.00067 0.00000 -0.00309 -0.00309 1.97350 A16 1.87219 0.00036 0.00000 0.00256 0.00256 1.87474 A17 1.90807 0.00014 0.00000 0.00009 0.00009 1.90815 A18 1.91521 0.00007 0.00000 0.00014 0.00014 1.91535 A19 1.87827 0.00024 0.00000 0.00075 0.00075 1.87901 A20 1.91326 -0.00014 0.00000 -0.00043 -0.00043 1.91283 A21 1.82967 0.00005 0.00000 0.00135 0.00136 1.83103 A22 1.94179 0.00005 0.00000 0.00290 0.00290 1.94470 A23 1.94953 0.00048 0.00000 0.00555 0.00556 1.95508 A24 1.93193 0.00005 0.00000 -0.00207 -0.00208 1.92985 A25 1.94615 -0.00055 0.00000 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2.03987 -0.00029 0.00000 -0.00155 -0.00155 2.03831 A45 2.00363 -0.00003 0.00000 0.00012 0.00012 2.00374 A46 1.95904 0.00021 0.00000 0.00084 0.00084 1.95988 A47 2.19114 0.00029 0.00000 0.00109 0.00108 2.19222 A48 2.13221 -0.00050 0.00000 -0.00210 -0.00210 2.13011 A49 1.94897 0.00010 0.00000 0.00031 0.00030 1.94927 A50 2.10114 -0.00024 0.00000 -0.00138 -0.00138 2.09976 A51 2.23305 0.00015 0.00000 0.00104 0.00104 2.23409 A52 2.00107 -0.00005 0.00000 -0.00014 -0.00014 2.00092 A53 2.08952 0.00044 0.00000 0.00172 0.00172 2.09125 A54 2.19255 -0.00038 0.00000 -0.00156 -0.00156 2.19098 A55 2.12657 -0.00057 0.00000 -0.00233 -0.00233 2.12424 A56 2.08385 0.00017 0.00000 0.00066 0.00066 2.08451 A57 2.07276 0.00040 0.00000 0.00167 0.00167 2.07443 A58 2.10976 -0.00026 0.00000 -0.00105 -0.00105 2.10871 A59 2.10300 0.00030 0.00000 0.00159 0.00159 2.10460 A60 2.07041 -0.00004 0.00000 -0.00054 -0.00054 2.06987 A61 2.09361 -0.00031 0.00000 -0.00126 -0.00126 2.09235 A62 2.10078 -0.00008 0.00000 -0.00083 -0.00083 2.09995 A63 2.08880 0.00039 0.00000 0.00209 0.00209 2.09088 A64 2.08706 0.00068 0.00000 0.00283 0.00283 2.08990 A65 2.09619 -0.00028 0.00000 -0.00117 -0.00117 2.09502 A66 2.09993 -0.00040 0.00000 -0.00166 -0.00166 2.09827 A67 2.09535 -0.00047 0.00000 -0.00205 -0.00205 2.09329 A68 2.08790 0.00044 0.00000 0.00232 0.00232 2.09022 A69 2.09994 0.00003 0.00000 -0.00027 -0.00027 2.09967 A70 2.10783 -0.00005 0.00000 -0.00015 -0.00015 2.10769 A71 2.07426 0.00032 0.00000 0.00191 0.00191 2.07617 A72 2.10110 -0.00027 0.00000 -0.00176 -0.00176 2.09933 A73 3.14000 0.00002 0.00000 0.00103 0.00103 3.14103 A74 3.14136 0.00000 0.00000 0.00023 0.00023 3.14159 D1 -0.00398 -0.00006 0.00000 -0.00507 -0.00507 -0.00905 D2 3.09522 -0.00015 0.00000 -0.00964 -0.00965 3.08557 D3 -0.00325 0.00008 0.00000 0.00610 0.00609 0.00284 D4 3.13117 0.00003 0.00000 0.00217 0.00217 3.13334 D5 -2.92712 -0.00013 0.00000 0.00148 0.00148 -2.92564 D6 -0.83825 -0.00002 0.00000 0.00135 0.00135 -0.83690 D7 1.24596 0.00025 0.00000 0.00446 0.00446 1.25042 D8 0.00315 -0.00003 0.00000 -0.00123 -0.00123 0.00192 D9 3.13732 -0.00001 0.00000 -0.00031 -0.00031 3.13701 D10 -0.00523 0.00002 0.00000 0.00090 0.00090 -0.00433 D11 3.13253 0.00005 0.00000 0.00205 0.00205 3.13458 D12 -0.00348 -0.00001 0.00000 -0.00038 -0.00038 -0.00386 D13 -3.11721 -0.00001 0.00000 -0.00111 -0.00112 -3.11833 D14 0.00019 0.00003 0.00000 0.00101 0.00101 0.00120 D15 -3.13411 0.00000 0.00000 0.00010 0.00010 -3.13400 D16 0.00579 -0.00001 0.00000 -0.00037 -0.00037 0.00542 D17 -3.13214 -0.00004 0.00000 -0.00148 -0.00148 -3.13362 D18 3.11616 0.00002 0.00000 0.00057 0.00057 3.11672 D19 -0.02178 -0.00001 0.00000 -0.00054 -0.00054 -0.02232 D20 1.79749 0.00000 0.00000 0.00139 0.00139 1.79888 D21 -0.31827 0.00008 0.00000 0.00137 0.00138 -0.31690 D22 -2.39162 -0.00004 0.00000 0.00038 0.00038 -2.39124 D23 -1.30986 -0.00001 0.00000 0.00043 0.00043 -1.30943 D24 2.85756 0.00006 0.00000 0.00041 0.00041 2.85797 D25 0.78421 -0.00006 0.00000 -0.00058 -0.00058 0.78363 D26 0.01041 0.00003 0.00000 0.00258 0.00257 0.01298 D27 -3.09044 0.00009 0.00000 0.00688 0.00688 -3.08356 D28 -0.01327 0.00004 0.00000 0.00222 0.00222 -0.01106 D29 3.13833 0.00002 0.00000 0.00024 0.00024 3.13857 D30 1.12870 -0.00013 0.00000 -0.00788 -0.00788 1.12082 D31 -0.96676 -0.00025 0.00000 -0.01105 -0.01105 -0.97781 D32 -3.04216 0.00017 0.00000 -0.00345 -0.00345 -3.04561 D33 -3.06315 -0.00006 0.00000 -0.00656 -0.00656 -3.06971 D34 1.12458 -0.00018 0.00000 -0.00973 -0.00973 1.11485 D35 -0.95081 0.00024 0.00000 -0.00213 -0.00214 -0.95295 D36 -0.98230 -0.00005 0.00000 -0.00656 -0.00656 -0.98886 D37 -3.07776 -0.00016 0.00000 -0.00973 -0.00973 -3.08749 D38 1.13003 0.00026 0.00000 -0.00214 -0.00214 1.12789 D39 -0.06061 0.00024 0.00000 0.03821 0.03821 -0.02240 D40 3.13974 0.00025 0.00000 0.03945 0.03944 -3.10400 D41 1.96639 0.00036 0.00000 0.04038 0.04038 2.00677 D42 -1.11644 0.00037 0.00000 0.04161 0.04161 -1.07483 D43 -2.19372 -0.00034 0.00000 0.03094 0.03094 -2.16278 D44 1.00663 -0.00032 0.00000 0.03217 0.03218 1.03880 D45 0.13199 -0.00005 0.00000 0.00183 0.00182 0.13382 D46 -2.99970 -0.00014 0.00000 -0.00384 -0.00385 -3.00355 D47 -1.90886 -0.00006 0.00000 0.00023 0.00023 -1.90862 D48 1.24264 -0.00015 0.00000 -0.00544 -0.00543 1.23720 D49 2.26025 0.00025 0.00000 0.00744 0.00744 2.26769 D50 -0.87144 0.00017 0.00000 0.00177 0.00177 -0.86967 D51 -3.10567 -0.00002 0.00000 -0.00149 -0.00149 -3.10717 D52 -0.04007 0.00017 0.00000 0.00726 0.00726 -0.03281 D53 -0.02124 -0.00003 0.00000 -0.00266 -0.00266 -0.02389 D54 3.04436 0.00016 0.00000 0.00610 0.00610 3.05046 D55 0.05996 0.00001 0.00000 -0.00024 -0.00025 0.05971 D56 -3.13017 0.00002 0.00000 -0.00034 -0.00034 -3.13051 D57 -3.02382 0.00002 0.00000 0.00093 0.00093 -3.02289 D58 0.06924 0.00003 0.00000 0.00084 0.00083 0.07007 D59 -3.13339 -0.00008 0.00000 -0.00364 -0.00363 -3.13702 D60 -0.05839 0.00008 0.00000 0.00261 0.00261 -0.05578 D61 0.08142 -0.00025 0.00000 -0.01196 -0.01196 0.06946 D62 -3.12677 -0.00009 0.00000 -0.00571 -0.00571 -3.13249 D63 -3.12137 0.00016 0.00000 0.00624 0.00625 -3.11512 D64 0.09330 -0.00001 0.00000 -0.00033 -0.00033 0.09297 D65 0.08756 0.00002 0.00000 -0.00000 0.00000 0.08756 D66 -2.98096 -0.00014 0.00000 -0.00658 -0.00658 -2.98754 D67 -0.03866 -0.00005 0.00000 -0.00206 -0.00206 -0.04072 D68 3.02642 0.00012 0.00000 0.00483 0.00484 3.03125 D69 3.05255 0.00006 0.00000 0.00163 0.00163 3.05418 D70 -0.03932 0.00005 0.00000 0.00173 0.00172 -0.03759 D71 0.06472 0.00002 0.00000 0.00055 0.00054 0.06526 D72 -3.12323 -0.00006 0.00000 -0.00437 -0.00438 -3.12761 D73 -3.08660 0.00010 0.00000 0.00611 0.00611 -3.08049 D74 0.00863 0.00002 0.00000 0.00119 0.00119 0.00982 D75 0.01005 -0.00009 0.00000 -0.00617 -0.00617 0.00388 D76 3.14095 -0.00006 0.00000 -0.00404 -0.00404 3.13691 D77 -3.12370 -0.00003 0.00000 -0.00186 -0.00186 -3.12556 D78 0.00719 -0.00000 0.00000 0.00027 0.00027 0.00747 D79 -3.07853 0.00001 0.00000 0.00063 0.00063 -3.07790 D80 0.06261 0.00001 0.00000 0.00065 0.00065 0.06326 D81 0.07425 -0.00002 0.00000 -0.00159 -0.00159 0.07266 D82 -3.06779 -0.00002 0.00000 -0.00157 -0.00157 -3.06935 D83 -3.13895 -0.00000 0.00000 -0.00020 -0.00020 -3.13915 D84 0.00897 -0.00001 0.00000 -0.00062 -0.00062 0.00835 D85 0.00309 -0.00000 0.00000 -0.00022 -0.00022 0.00286 D86 -3.13218 -0.00001 0.00000 -0.00064 -0.00064 -3.13282 D87 3.13910 0.00001 0.00000 0.00036 0.00036 3.13946 D88 -0.00195 0.00001 0.00000 0.00047 0.00047 -0.00148 D89 -0.00292 0.00001 0.00000 0.00038 0.00038 -0.00254 D90 3.13921 0.00001 0.00000 0.00049 0.00049 3.13970 D91 -0.00106 -0.00000 0.00000 -0.00006 -0.00006 -0.00112 D92 -3.14047 -0.00000 0.00000 -0.00013 -0.00013 -3.14060 D93 3.13431 0.00001 0.00000 0.00036 0.00036 3.13468 D94 -0.00509 0.00001 0.00000 0.00029 0.00029 -0.00480 D95 -0.00117 0.00000 0.00000 0.00019 0.00019 -0.00098 D96 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D97 3.13826 0.00001 0.00000 0.00025 0.00025 3.13851 D98 -0.00218 0.00000 0.00000 0.00007 0.00007 -0.00211 D99 0.00133 -0.00000 0.00000 -0.00003 -0.00003 0.00129 D100 -3.14080 -0.00000 0.00000 -0.00012 -0.00012 -3.14092 D101 -3.14143 0.00000 0.00000 0.00015 0.00015 -3.14128 D102 -0.00037 0.00000 0.00000 0.00006 0.00006 -0.00031 D103 0.00074 -0.00001 0.00000 -0.00025 -0.00025 0.00049 D104 -3.14140 -0.00001 0.00000 -0.00036 -0.00036 3.14142 D105 -3.14031 -0.00000 0.00000 -0.00016 -0.00016 -3.14048 D106 0.00073 -0.00001 0.00000 -0.00027 -0.00027 0.00046 Item Value Threshold Converged? Maximum Force 0.003042 0.000002 NO RMS Force 0.000519 0.000001 NO Maximum Displacement 0.111389 0.000006 NO RMS Displacement 0.021186 0.000004 NO Predicted change in Energy=-1.188912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180369 5.318059 7.732485 2 9 0 -0.370841 7.447044 1.403218 3 9 0 2.964581 10.180728 4.763761 4 8 0 2.678882 5.922856 5.010088 5 1 0 1.727039 5.742045 4.989997 6 7 0 5.236769 6.063846 1.640978 7 7 0 4.969394 8.138330 2.523966 8 7 0 4.760178 7.181113 3.473527 9 7 0 1.855902 7.703845 8.758238 10 7 0 -0.069361 9.176462 15.989754 11 6 0 5.250933 7.415935 1.451455 12 6 0 4.921762 5.955404 2.920131 13 6 0 4.389422 7.545047 4.824605 14 6 0 2.876265 7.328135 5.121645 15 6 0 1.988948 8.118670 4.084482 16 6 0 1.165184 7.424136 3.188843 17 6 0 0.420765 8.135177 2.253598 18 6 0 0.420142 9.536981 2.223417 19 6 0 1.270656 10.182808 3.091012 20 6 0 2.055334 9.512657 3.985619 21 6 0 2.516660 7.834752 6.467642 22 6 0 2.176780 7.108130 7.599625 23 6 0 1.755346 5.477524 9.378778 24 6 0 1.627772 6.819157 9.751881 25 6 0 1.265847 7.304624 11.098326 26 6 0 1.093656 6.423725 12.179517 27 6 0 0.750361 6.900211 13.437541 28 6 0 0.572681 8.279497 13.639303 29 6 0 0.745016 9.169149 12.565120 30 6 0 1.087897 8.682824 11.311072 31 6 0 0.218359 8.774844 14.936316 32 1 0 5.479940 7.878164 0.501167 33 1 0 4.798304 5.041353 3.481705 34 1 0 1.134045 6.342443 3.159262 35 1 0 -0.283401 10.054386 1.574431 36 1 0 2.510636 8.910594 6.599086 37 1 0 1.608892 4.599799 9.991566 38 1 0 1.231950 5.356006 12.048816 39 1 0 0.620443 6.213264 14.266320 40 1 0 0.608584 10.233669 12.720629 41 1 0 1.221983 9.363540 10.479099 42 1 0 4.643931 8.593844 4.960740 43 1 0 4.956994 6.935223 5.532238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148487 0.000000 3 F 5.750988 5.467295 0.000000 4 O 2.832973 4.963211 4.274550 0.000000 5 H 2.811852 4.491448 4.613524 0.969072 0.000000 6 N 6.855964 5.780575 5.644762 4.232443 4.861861 7 N 6.546851 5.500187 3.634191 4.041729 4.726135 8 N 5.316494 5.539337 3.726468 2.876809 3.683821 9 N 2.617140 7.688995 4.829075 4.230584 4.250283 10 N 9.387814 14.691794 11.672030 11.776750 11.662629 11 C 7.299368 5.622067 4.882915 4.637737 5.266974 12 C 5.574961 5.704179 5.008283 3.065859 3.812627 13 C 4.277284 5.863071 2.996780 2.364711 3.219698 14 C 3.367664 4.938069 2.876312 1.423452 1.963093 15 C 4.603042 3.634399 2.380202 2.480798 2.556736 16 C 5.109877 2.355494 3.649246 2.803936 2.527700 17 C 6.407072 1.350301 4.117790 4.194246 3.862812 18 C 7.158738 2.380382 3.652660 5.092086 4.874780 19 C 6.785030 3.609372 2.380646 4.879872 4.851269 20 C 5.625770 4.101448 1.370604 3.784841 3.915874 21 C 2.836664 5.842634 2.933845 2.409591 2.680739 22 C 1.794998 6.708255 4.254834 2.891830 2.979700 23 C 1.707733 8.485825 6.699310 4.487392 4.396836 24 C 2.576163 8.607489 6.161863 4.938905 4.883191 25 C 4.013935 9.833318 7.161311 6.400983 6.321869 26 C 4.709516 10.923395 8.521084 7.359655 7.249487 27 C 6.090631 12.098803 9.534097 8.700366 8.582321 28 C 6.800388 12.300609 9.386752 9.189841 9.087447 29 C 6.343934 11.348958 8.173798 8.447293 8.372091 30 C 5.032039 10.090621 6.973732 7.060527 7.000905 31 C 8.227638 13.610839 10.630104 10.616873 10.507294 32 H 8.350645 5.935588 5.458804 5.656813 6.228714 33 H 4.999928 6.068568 5.605300 2.757708 3.492648 34 H 4.801929 2.562912 4.545075 2.447066 2.015864 35 H 8.150128 2.614421 4.553809 6.135830 5.856983 36 H 3.781531 6.118981 2.277658 3.388186 3.639079 37 H 2.438428 9.262066 7.766248 5.264074 5.131703 38 H 4.419463 10.966774 8.907973 7.208232 7.086682 39 H 6.776855 12.960102 10.560985 9.486798 9.353971 40 H 7.177417 11.696510 8.298511 9.073130 9.010455 41 H 4.982801 9.411783 6.030716 6.623514 6.595494 42 H 4.947977 6.254522 2.318883 3.316328 4.079445 43 H 3.894349 6.759925 3.885044 2.547022 3.485729 6 7 8 9 10 6 N 0.000000 7 N 2.270384 0.000000 8 N 2.198559 1.364441 0.000000 9 N 8.048307 6.982030 6.052788 0.000000 10 N 15.611879 14.415069 13.563252 7.626930 0.000000 11 C 1.365380 1.323404 2.093980 8.062146 15.580986 12 C 1.321826 2.219095 1.354518 6.822026 14.356238 13 C 3.612123 2.445668 1.447522 4.681603 12.132717 14 C 4.391521 3.433007 2.507397 3.795669 11.410908 15 C 4.554268 3.364321 2.988645 4.694015 12.128111 16 C 4.563340 3.927358 3.614427 5.619029 12.979140 17 C 5.278220 4.556657 4.607490 6.675029 13.784284 18 C 5.966724 4.768883 5.093997 6.937267 13.779754 19 C 5.899025 4.264046 4.618793 6.213310 13.007149 20 C 5.245299 3.537930 3.607564 5.107785 12.195353 21 C 5.816511 4.654100 3.798072 2.387585 9.957826 22 C 6.779346 5.884072 4.868671 1.341724 8.928461 23 C 8.505153 8.024863 6.841288 2.313372 7.792092 24 C 8.909663 8.071518 7.025718 1.349831 6.881003 25 C 10.331949 9.377151 8.388275 2.446130 5.404871 26 C 11.329418 10.544709 9.476882 3.731606 4.842321 27 C 12.648567 11.766022 10.744259 4.874825 3.516682 28 C 13.062260 11.954151 11.049189 5.079649 2.596418 29 C 12.212929 10.942245 10.135625 4.227711 3.520139 30 C 10.843565 9.621627 8.784526 2.839928 4.844894 31 C 14.467203 13.305784 12.432362 6.480527 1.163534 32 H 2.156398 2.102394 3.136696 9.019050 16.503838 33 H 2.150819 3.246198 2.140116 6.602151 14.044379 34 H 4.383508 4.282372 3.735100 5.807153 13.194748 35 H 6.811837 5.671397 6.107369 7.855491 14.443618 36 H 6.333926 4.821668 4.221453 2.558682 9.742265 37 H 9.221565 8.920719 7.686262 3.349212 7.729207 38 H 11.174198 10.603423 9.450661 4.090180 5.640947 39 H 13.443663 12.668944 11.599937 5.838422 3.496655 40 H 12.710869 11.286232 10.585969 4.863780 3.502067 41 H 10.252750 8.878534 8.146156 2.473419 5.663028 42 H 4.215824 2.500257 2.054538 4.794392 12.008069 43 H 3.997434 3.239956 2.082664 4.540333 11.817235 11 12 13 14 15 11 C 0.000000 12 C 2.097263 0.000000 13 C 3.483821 2.537197 0.000000 14 C 4.372305 3.303803 1.557219 0.000000 15 C 4.250555 3.825812 2.576646 1.577335 0.000000 16 C 4.439811 4.042432 3.617464 2.583164 1.401118 17 C 4.948865 5.045260 4.765351 3.860892 2.410727 18 C 5.332101 5.794626 5.146763 4.394458 2.817147 19 C 5.117259 5.588445 4.437323 3.853649 2.400748 20 C 4.585856 4.691026 3.165969 2.595500 1.399064 21 C 5.728332 4.679883 2.508135 1.482460 2.457345 22 C 6.880781 5.546292 3.575949 2.584195 3.662336 23 C 8.878007 7.208930 5.652742 4.775395 5.921131 24 C 9.076370 7.633429 5.694881 4.822538 5.825684 25 C 10.438170 9.059193 7.012424 6.189888 7.097855 26 C 11.548106 10.030451 8.137209 7.335476 8.318893 27 C 12.813561 11.353816 9.372366 8.593992 9.513067 28 C 13.083402 11.799007 9.633578 8.874801 9.660553 29 C 12.119843 10.990868 8.708328 7.958447 8.635514 30 C 10.777194 9.620043 7.366740 6.583498 7.304366 31 C 14.457347 13.208328 11.007128 10.270598 11.014892 32 H 1.081272 3.140057 4.471277 5.332024 5.008495 33 H 3.156806 1.079859 2.870374 3.407787 4.210191 34 H 4.584512 3.814942 3.849299 2.803188 2.177584 35 H 6.132325 6.760643 6.220587 5.477103 3.900118 36 H 6.020078 5.299187 2.922899 2.195608 2.687478 37 H 9.701988 7.925778 6.565312 5.724175 6.886257 38 H 11.519530 9.864425 8.182344 7.387744 8.463804 39 H 13.678765 12.136880 10.253041 9.484554 10.448599 40 H 12.509409 11.530690 9.158091 8.445654 8.997870 41 H 10.075909 9.079744 6.731485 5.965051 6.559654 42 H 3.751133 3.347035 1.087788 2.180036 2.835940 43 H 4.119498 2.790051 1.093053 2.156942 3.507968 16 17 18 19 20 16 C 0.000000 17 C 1.390835 0.000000 18 C 2.439518 1.402128 0.000000 19 C 2.762421 2.369888 1.375932 0.000000 20 C 2.406063 2.751211 2.404121 1.365702 0.000000 21 C 3.570101 4.716058 5.030548 4.297386 3.031275 22 C 4.536318 5.720002 6.155380 5.531934 4.342527 23 C 6.515588 7.720908 8.334335 7.868331 6.742289 24 C 6.607076 7.707984 8.094609 7.470532 6.378677 25 C 7.911026 8.923743 9.190355 8.508880 7.489279 26 C 9.046445 10.094837 10.453225 9.836817 8.809444 27 C 10.270462 11.256747 11.524676 10.867236 9.892758 28 C 10.502134 11.387634 11.485947 10.741332 9.844418 29 C 9.546528 10.368304 10.353341 9.542669 8.685780 30 C 8.219542 9.098506 9.152101 8.357795 7.435511 31 C 11.862715 12.700452 12.737321 11.975012 11.128190 32 H 5.103613 5.360254 5.596372 5.453142 5.151786 33 H 4.354651 5.499349 6.400177 6.247520 5.269760 34 H 1.082546 2.131407 3.404488 3.843401 3.403218 35 H 3.409244 2.154178 1.088055 2.175225 3.402496 36 H 3.955952 4.883861 4.889684 3.932259 2.720292 37 H 7.379079 8.589919 9.280788 8.882682 7.772187 38 H 9.098392 10.214114 10.708783 10.175548 9.108834 39 H 11.156768 12.167133 12.494748 11.877188 10.892095 40 H 9.952800 10.676970 10.521993 9.652485 8.883319 41 H 7.544027 8.355220 8.296343 7.433532 6.548435 42 H 4.075477 5.037273 5.120824 4.171291 2.914775 43 H 4.484234 5.724224 6.188737 5.485934 4.177897 21 22 23 24 25 21 C 0.000000 22 C 1.387401 0.000000 23 C 3.822412 2.449871 0.000000 24 C 3.550743 2.239893 1.398378 0.000000 25 C 4.825846 3.620679 2.556315 1.476341 0.000000 26 C 6.053218 4.755732 3.029401 2.516956 1.405208 27 C 7.250700 6.013249 4.416740 3.789526 2.429239 28 C 7.443760 6.357905 5.234675 4.284607 2.808455 29 C 6.488341 5.563623 4.980125 3.770416 2.428828 30 C 5.120488 4.176143 3.801736 2.489135 1.405831 31 C 8.825213 7.774342 6.642355 5.717475 4.241338 32 H 6.661963 7.867142 9.922079 10.076528 11.418726 33 H 4.682393 5.301058 6.650211 7.247618 8.695606 34 H 3.883811 4.624975 6.310030 6.628246 7.998243 35 H 6.058930 7.143940 9.274265 8.999443 10.033241 36 H 1.083858 2.088400 4.481420 3.885057 4.936780 37 H 4.868984 3.512208 1.080444 2.232344 2.942563 38 H 6.240526 4.874212 2.723566 2.751981 2.168339 39 H 8.188055 6.904188 5.071232 4.664974 3.412302 40 H 6.963864 6.201042 5.924858 4.638006 3.412208 41 H 4.483878 3.780197 4.073856 2.677199 2.150465 42 H 2.715191 3.906135 6.129799 5.933107 7.123447 43 H 2.763940 3.468944 5.212610 5.376112 6.688973 26 27 28 29 30 26 C 0.000000 27 C 1.388349 0.000000 28 C 2.417908 1.405243 0.000000 29 C 2.794208 2.430890 1.405365 0.000000 30 C 2.420281 2.795265 2.418425 1.388063 0.000000 31 C 3.727445 2.458374 1.432883 2.460775 3.729203 32 H 12.559409 13.808515 14.030427 13.024021 11.695793 33 H 9.554439 10.906872 11.468141 10.769228 9.398213 34 H 9.020712 10.300550 10.672327 9.829129 8.481245 35 H 11.293620 12.318719 12.224739 11.074138 9.927931 36 H 6.271648 7.341980 7.329298 6.227185 4.927360 37 H 2.894703 4.231278 5.283928 5.314925 4.322456 38 H 1.084542 2.131913 3.392799 3.878626 3.410679 39 H 2.150110 1.084275 2.159803 3.412750 3.879528 40 H 3.878630 3.412624 2.159639 1.084435 2.149817 41 H 3.398589 3.878504 3.403474 2.148667 1.083297 42 H 8.332144 9.480740 9.591212 8.564994 7.278737 43 H 7.705410 8.954931 9.314171 8.496624 7.170700 31 32 33 34 35 31 C 0.000000 32 H 15.390315 0.000000 33 H 12.888870 4.170819 0.000000 34 H 12.060433 5.320782 3.901743 0.000000 35 H 13.432384 6.253315 7.388635 4.277776 0.000000 36 H 8.647679 6.860561 5.470148 4.508081 5.861916 37 H 6.619300 10.761058 7.262617 7.067012 10.206932 38 H 4.588407 12.560052 9.285111 8.944652 11.579456 39 H 2.678108 14.692381 11.624794 11.119677 13.291170 40 H 2.681364 13.363899 11.396123 10.336222 11.183269 41 H 4.606583 10.949688 8.968551 7.919266 9.057403 42 H 10.914695 4.593354 3.851178 4.542403 6.154582 43 H 10.689974 5.145317 2.795820 4.538429 7.270155 36 37 38 39 40 36 H 0.000000 37 H 5.559229 0.000000 38 H 6.630965 2.224008 0.000000 39 H 8.344753 4.674808 2.454823 0.000000 40 H 6.545351 6.339471 4.963015 4.307315 0.000000 41 H 4.113428 4.804229 4.304003 4.962775 2.481500 42 H 2.708405 7.104440 8.506823 10.413907 8.898817 43 H 3.320380 6.045627 7.670441 9.778093 9.025596 41 42 43 41 H 0.000000 42 H 6.538688 0.000000 43 H 6.657212 1.782033 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3094005 0.0577168 0.0545900 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.8017479113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.027244 0.010401 -0.005981 Rot= 1.000000 -0.000144 -0.000039 0.000957 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 3.33D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2164 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2543 1383. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73567420 A.U. after 13 cycles NFock= 13 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 0.000149684 0.000601716 0.000490182 2 9 -0.000453333 -0.000316538 -0.000380057 3 9 0.000183394 0.000591824 0.001090818 4 8 -0.000269415 0.001076875 0.000540379 5 1 0.000383253 -0.000067413 0.000179137 6 7 0.000261088 -0.000523135 -0.000521483 7 7 -0.000013343 0.000675121 0.000589756 8 7 0.000225535 0.000177943 -0.001329521 9 7 -0.000198164 -0.000199332 0.000724404 10 7 -0.000010885 -0.000017162 0.000027186 11 6 -0.000353469 -0.000762619 0.001005941 12 6 -0.000045400 0.000378099 0.000041201 13 6 0.000475725 0.000050876 0.000593617 14 6 0.000007772 -0.001108185 -0.000840557 15 6 0.000512680 0.000009113 0.000619892 16 6 -0.000186717 0.000059065 -0.000122426 17 6 0.000525666 0.000818130 0.000323062 18 6 -0.000204724 -0.001474597 -0.000137555 19 6 0.000533959 0.001944106 0.000293630 20 6 -0.001398680 -0.001610564 -0.000933521 21 6 -0.000120706 0.000133882 -0.000175619 22 6 -0.000046961 -0.000530577 -0.000692945 23 6 -0.000154467 -0.000545976 -0.000821231 24 6 0.000217064 0.000950612 0.000026684 25 6 -0.000017495 0.000051681 0.000089054 26 6 0.000055877 -0.000089402 -0.000208464 27 6 -0.000067001 0.000157160 0.000230882 28 6 0.000052819 -0.000199645 -0.000166974 29 6 -0.000074231 0.000131767 0.000208158 30 6 0.000081559 -0.000280852 -0.000197965 31 6 -0.000011276 0.000094215 0.000074720 32 1 -0.000041224 -0.000018924 0.000101300 33 1 0.000011457 0.000007090 -0.000102796 34 1 -0.000187163 0.000080199 -0.000178530 35 1 -0.000047236 -0.000026578 -0.000010710 36 1 0.000176997 0.000257030 -0.000166061 37 1 -0.000002662 -0.000023636 -0.000022817 38 1 -0.000012842 0.000032432 0.000014535 39 1 -0.000000819 0.000026277 -0.000004455 40 1 0.000005250 -0.000039976 0.000002488 41 1 0.000002870 0.000026330 -0.000017411 42 1 -0.000009858 -0.000383408 -0.000085848 43 1 0.000065420 -0.000113022 -0.000150078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944106 RMS 0.000480568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117525 RMS 0.000298588 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.70D-05 DEPred=-1.19D-04 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0668D-01 Trust test= 5.64D-01 RLast= 1.02D-01 DXMaxT set to 3.07D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00493 0.00996 0.01076 0.01079 Eigenvalues --- 0.01319 0.01371 0.01460 0.01516 0.01606 Eigenvalues --- 0.01649 0.01651 0.01731 0.01759 0.01858 Eigenvalues --- 0.01954 0.01990 0.02021 0.02021 0.02086 Eigenvalues --- 0.02093 0.02119 0.02129 0.02130 0.02141 Eigenvalues --- 0.02145 0.02162 0.02166 0.02180 0.02208 Eigenvalues --- 0.02245 0.02251 0.02382 0.02408 0.02436 Eigenvalues --- 0.02458 0.02522 0.04217 0.05285 0.05503 Eigenvalues --- 0.06866 0.07652 0.09503 0.12750 0.13395 Eigenvalues --- 0.15973 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16071 Eigenvalues --- 0.16690 0.17534 0.19355 0.22003 0.22042 Eigenvalues --- 0.22150 0.22971 0.23472 0.23595 0.23650 Eigenvalues --- 0.23761 0.24108 0.24671 0.24957 0.24961 Eigenvalues --- 0.24982 0.24987 0.24993 0.24998 0.24999 Eigenvalues --- 0.25000 0.25451 0.26107 0.26636 0.27724 Eigenvalues --- 0.32930 0.34253 0.34372 0.34965 0.34996 Eigenvalues --- 0.35022 0.35318 0.35374 0.35396 0.35514 Eigenvalues --- 0.35587 0.35613 0.35793 0.35871 0.35923 Eigenvalues --- 0.38555 0.40535 0.41136 0.41397 0.41873 Eigenvalues --- 0.42321 0.43143 0.43859 0.44778 0.44808 Eigenvalues --- 0.45535 0.45636 0.46081 0.46275 0.47309 Eigenvalues --- 0.47672 0.48215 0.50102 0.50278 0.51073 Eigenvalues --- 0.52285 0.52728 0.53025 0.54858 0.55167 Eigenvalues --- 0.58052 0.61317 1.25581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.33421955D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.66207 1.66207 Iteration 1 RMS(Cart)= 0.05870000 RMS(Int)= 0.00183291 Iteration 2 RMS(Cart)= 0.00300666 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39205 -0.00055 0.00433 -0.01041 -0.00608 3.38598 R2 3.22715 -0.00055 0.00885 -0.01951 -0.01066 3.21649 R3 2.55170 0.00067 -0.00488 0.01098 0.00609 2.55779 R4 2.59007 0.00103 -0.00604 0.01394 0.00790 2.59796 R5 1.83128 -0.00037 0.00955 -0.02031 -0.01076 1.82052 R6 2.68993 -0.00107 0.00274 -0.00747 -0.00473 2.68521 R7 2.58020 -0.00008 -0.00079 0.00155 0.00076 2.58095 R8 2.49789 -0.00029 -0.00543 0.01096 0.00553 2.50342 R9 2.57842 -0.00076 -0.00086 0.00077 -0.00010 2.57832 R10 2.50087 0.00015 -0.00077 0.00177 0.00100 2.50187 R11 2.55967 0.00001 0.00462 -0.00959 -0.00497 2.55470 R12 2.73542 0.00023 -0.00318 0.00702 0.00384 2.73926 R13 2.53549 0.00054 -0.00142 0.00363 0.00221 2.53771 R14 2.55081 -0.00038 0.00173 -0.00407 -0.00234 2.54847 R15 2.19876 0.00002 -0.00042 0.00089 0.00047 2.19923 R16 2.04331 -0.00011 0.00100 -0.00229 -0.00128 2.04202 R17 2.04064 -0.00006 0.00194 -0.00414 -0.00220 2.03843 R18 2.94272 0.00046 0.00068 -0.00022 0.00046 2.94318 R19 2.05562 -0.00038 0.00151 -0.00390 -0.00239 2.05324 R20 2.06557 -0.00000 0.00359 -0.00744 -0.00386 2.06171 R21 2.98073 0.00007 -0.00002 0.00023 0.00021 2.98094 R22 2.80144 -0.00035 0.00081 -0.00239 -0.00158 2.79986 R23 2.64773 0.00025 0.00176 -0.00330 -0.00155 2.64618 R24 2.64385 -0.00010 0.00001 -0.00018 -0.00016 2.64369 R25 2.62830 -0.00013 0.00082 -0.00192 -0.00112 2.62718 R26 2.04571 -0.00007 0.00169 -0.00364 -0.00195 2.04376 R27 2.64964 -0.00054 -0.00054 0.00029 -0.00026 2.64938 R28 2.60013 0.00081 -0.00539 0.01235 0.00696 2.60710 R29 2.05613 0.00002 0.00109 -0.00222 -0.00113 2.05500 R30 2.58080 0.00034 -0.00198 0.00459 0.00262 2.58343 R31 2.62181 -0.00027 0.00240 -0.00537 -0.00297 2.61883 R32 2.04820 0.00023 0.00037 -0.00032 0.00006 2.04825 R33 2.64255 0.00055 -0.00372 0.00854 0.00482 2.64737 R34 2.04174 0.00001 0.00186 -0.00384 -0.00199 2.03976 R35 2.78988 0.00001 -0.00010 0.00022 0.00013 2.79001 R36 2.65546 0.00000 -0.00063 0.00131 0.00068 2.65614 R37 2.65664 -0.00017 -0.00102 0.00185 0.00083 2.65746 R38 2.62360 0.00022 0.00124 -0.00226 -0.00102 2.62258 R39 2.04949 -0.00004 0.00286 -0.00601 -0.00315 2.04634 R40 2.65552 -0.00013 -0.00065 0.00115 0.00050 2.65603 R41 2.04898 -0.00002 0.00221 -0.00462 -0.00241 2.04657 R42 2.65575 -0.00003 -0.00046 0.00090 0.00044 2.65620 R43 2.70776 0.00012 0.00102 -0.00191 -0.00089 2.70687 R44 2.62306 0.00020 0.00172 -0.00328 -0.00156 2.62150 R45 2.04928 -0.00004 0.00206 -0.00436 -0.00230 2.04699 R46 2.04713 0.00003 0.00189 -0.00386 -0.00197 2.04516 A1 1.54853 0.00014 -0.00106 0.00251 0.00146 1.54999 A2 1.89866 0.00023 -0.01083 0.02343 0.01261 1.91127 A3 1.79060 -0.00078 -0.00537 0.00893 0.00356 1.79416 A4 1.78613 -0.00080 -0.00648 0.01108 0.00460 1.79073 A5 1.90944 0.00047 0.00082 -0.00050 0.00033 1.90977 A6 2.10884 -0.00015 -0.00482 0.00964 0.00483 2.11367 A7 2.26451 -0.00033 0.00395 -0.00904 -0.00509 2.25942 A8 1.96610 -0.00005 0.00271 -0.00567 -0.00295 1.96314 A9 2.01070 0.00090 0.00856 -0.01498 -0.00642 2.00428 A10 2.15019 -0.00042 -0.00482 0.00874 0.00392 2.15410 A11 2.12228 -0.00048 -0.00375 0.00624 0.00250 2.12478 A12 1.92789 0.00021 0.00245 -0.00452 -0.00207 1.92583 A13 2.21423 -0.00019 -0.00432 0.00831 0.00399 2.21821 A14 2.14106 -0.00002 0.00186 -0.00378 -0.00192 2.13914 A15 1.97350 -0.00009 0.00513 -0.01104 -0.00591 1.96759 A16 1.87474 -0.00001 -0.00425 0.00880 0.00455 1.87929 A17 1.90815 -0.00010 -0.00014 -0.00090 -0.00104 1.90711 A18 1.91535 0.00012 -0.00024 0.00149 0.00126 1.91661 A19 1.87901 0.00008 -0.00124 0.00278 0.00154 1.88055 A20 1.91283 0.00001 0.00072 -0.00109 -0.00037 1.91246 A21 1.83103 -0.00052 -0.00227 0.00368 0.00142 1.83245 A22 1.94470 0.00035 -0.00482 0.01237 0.00755 1.95225 A23 1.95508 0.00017 -0.00923 0.01826 0.00904 1.96413 A24 1.92985 0.00077 0.00346 -0.00305 0.00036 1.93020 A25 1.94046 0.00018 0.00946 -0.01960 -0.01016 1.93030 A26 1.86427 -0.00089 0.00342 -0.01152 -0.00811 1.85616 A27 2.09742 0.00057 -0.00063 0.00309 0.00245 2.09987 A28 2.11664 -0.00021 -0.00053 0.00071 0.00017 2.11680 A29 2.06761 -0.00035 0.00126 -0.00343 -0.00218 2.06543 A30 2.08415 -0.00004 0.00420 -0.00903 -0.00485 2.07931 A31 2.12903 0.00028 -0.00002 0.00120 0.00119 2.13022 A32 2.06810 -0.00025 -0.00505 0.00933 0.00428 2.07238 A33 2.06772 -0.00008 0.00293 -0.00635 -0.00341 2.06431 A34 2.08941 -0.00015 -0.00049 0.00058 0.00009 2.08951 A35 2.12448 0.00023 -0.00301 0.00677 0.00374 2.12822 A36 2.04364 0.00044 -0.00690 0.01569 0.00880 2.05244 A37 2.08122 -0.00027 0.00327 -0.00786 -0.00458 2.07664 A38 2.15626 -0.00018 0.00291 -0.00673 -0.00381 2.15245 A39 2.13871 -0.00112 0.01686 -0.03791 -0.02102 2.11770 A40 2.06806 -0.00038 0.00656 -0.01451 -0.00800 2.06005 A41 2.11049 -0.00044 0.00588 -0.01326 -0.00743 2.10306 A42 2.10359 0.00085 -0.01244 0.02842 0.01598 2.11957 A43 2.24112 -0.00033 -0.00244 0.00401 0.00157 2.24270 A44 2.03831 -0.00008 0.00258 -0.00590 -0.00332 2.03499 A45 2.00374 0.00041 -0.00019 0.00195 0.00175 2.00549 A46 1.95988 0.00001 -0.00139 0.00295 0.00157 1.96144 A47 2.19222 -0.00037 -0.00180 0.00267 0.00086 2.19308 A48 2.13011 0.00036 0.00349 -0.00625 -0.00277 2.12734 A49 1.94927 0.00006 -0.00050 0.00114 0.00066 1.94993 A50 2.09976 -0.00006 0.00229 -0.00493 -0.00264 2.09712 A51 2.23409 0.00000 -0.00174 0.00370 0.00197 2.23606 A52 2.00092 -0.00016 0.00024 -0.00098 -0.00073 2.00019 A53 2.09125 0.00018 -0.00287 0.00644 0.00358 2.09482 A54 2.19098 -0.00002 0.00260 -0.00544 -0.00284 2.18814 A55 2.12424 0.00006 0.00388 -0.00787 -0.00400 2.12025 A56 2.08451 -0.00007 -0.00109 0.00209 0.00099 2.08550 A57 2.07443 0.00001 -0.00278 0.00578 0.00300 2.07743 A58 2.10871 -0.00001 0.00174 -0.00364 -0.00190 2.10681 A59 2.10460 0.00002 -0.00264 0.00555 0.00291 2.10750 A60 2.06987 -0.00001 0.00090 -0.00190 -0.00100 2.06886 A61 2.09235 -0.00002 0.00209 -0.00437 -0.00228 2.09007 A62 2.09995 0.00003 0.00138 -0.00277 -0.00139 2.09856 A63 2.09088 -0.00001 -0.00347 0.00714 0.00366 2.09455 A64 2.08990 0.00002 -0.00471 0.00984 0.00513 2.09503 A65 2.09502 0.00001 0.00195 -0.00401 -0.00207 2.09296 A66 2.09827 -0.00003 0.00276 -0.00583 -0.00306 2.09520 A67 2.09329 -0.00002 0.00341 -0.00714 -0.00373 2.08957 A68 2.09022 0.00000 -0.00386 0.00800 0.00414 2.09436 A69 2.09967 0.00002 0.00045 -0.00086 -0.00042 2.09926 A70 2.10769 0.00002 0.00025 -0.00047 -0.00023 2.10746 A71 2.07617 0.00000 -0.00318 0.00661 0.00343 2.07960 A72 2.09933 -0.00002 0.00293 -0.00614 -0.00321 2.09612 A73 3.14103 -0.00006 -0.00171 0.00117 -0.00054 3.14049 A74 3.14159 -0.00001 -0.00038 0.00028 -0.00010 3.14148 D1 -0.00905 0.00015 0.00843 -0.01006 -0.00163 -0.01067 D2 3.08557 0.00015 0.01603 -0.02523 -0.00920 3.07637 D3 0.00284 -0.00017 -0.01013 0.01266 0.00253 0.00537 D4 3.13334 -0.00004 -0.00361 0.00530 0.00169 3.13504 D5 -2.92564 -0.00038 -0.00247 -0.00250 -0.00497 -2.93061 D6 -0.83690 0.00042 -0.00224 0.00262 0.00036 -0.83654 D7 1.25042 -0.00036 -0.00742 0.00887 0.00147 1.25189 D8 0.00192 0.00007 0.00204 -0.00227 -0.00022 0.00170 D9 3.13701 0.00001 0.00052 -0.00071 -0.00020 3.13681 D10 -0.00433 -0.00004 -0.00149 0.00208 0.00058 -0.00375 D11 3.13458 -0.00002 -0.00341 0.00643 0.00302 3.13760 D12 -0.00386 0.00004 0.00063 -0.00007 0.00057 -0.00329 D13 -3.11833 0.00002 0.00185 -0.00348 -0.00163 -3.11996 D14 0.00120 -0.00006 -0.00168 0.00146 -0.00022 0.00098 D15 -3.13400 -0.00001 -0.00017 -0.00008 -0.00025 -3.13426 D16 0.00542 0.00001 0.00062 -0.00139 -0.00078 0.00465 D17 -3.13362 -0.00001 0.00246 -0.00556 -0.00310 -3.13671 D18 3.11672 0.00003 -0.00094 0.00282 0.00188 3.11860 D19 -0.02232 0.00001 0.00090 -0.00134 -0.00044 -0.02276 D20 1.79888 0.00006 -0.00231 0.00657 0.00426 1.80314 D21 -0.31690 -0.00002 -0.00229 0.00554 0.00326 -0.31364 D22 -2.39124 0.00004 -0.00064 0.00230 0.00167 -2.38958 D23 -1.30943 0.00003 -0.00071 0.00214 0.00143 -1.30801 D24 2.85797 -0.00005 -0.00069 0.00111 0.00043 2.85840 D25 0.78363 0.00000 0.00096 -0.00213 -0.00117 0.78247 D26 0.01298 -0.00008 -0.00428 0.00447 0.00020 0.01317 D27 -3.08356 -0.00006 -0.01143 0.01876 0.00734 -3.07622 D28 -0.01106 -0.00005 -0.00368 0.00550 0.00182 -0.00924 D29 3.13857 0.00001 -0.00040 0.00175 0.00135 3.13992 D30 1.12082 0.00016 0.01310 -0.01782 -0.00473 1.11609 D31 -0.97781 -0.00037 0.01836 -0.03312 -0.01476 -0.99257 D32 -3.04561 0.00013 0.00574 -0.00429 0.00146 -3.04416 D33 -3.06971 0.00016 0.01091 -0.01287 -0.00197 -3.07167 D34 1.11485 -0.00036 0.01617 -0.02816 -0.01200 1.10285 D35 -0.95295 0.00014 0.00355 0.00066 0.00422 -0.94873 D36 -0.98886 0.00028 0.01091 -0.01170 -0.00079 -0.98965 D37 -3.08749 -0.00024 0.01617 -0.02699 -0.01083 -3.09832 D38 1.12789 0.00026 0.00356 0.00183 0.00539 1.13329 D39 -0.02240 -0.00052 -0.06351 -0.02376 -0.08728 -0.10968 D40 -3.10400 -0.00074 -0.06556 -0.03098 -0.09656 3.08263 D41 2.00677 -0.00046 -0.06712 -0.01354 -0.08065 1.92613 D42 -1.07483 -0.00068 -0.06916 -0.02076 -0.08992 -1.16475 D43 -2.16278 -0.00035 -0.05143 -0.04628 -0.09770 -2.26048 D44 1.03880 -0.00057 -0.05348 -0.05350 -0.10697 0.93183 D45 0.13382 -0.00024 -0.00303 -0.00202 -0.00505 0.12877 D46 -3.00355 -0.00021 0.00639 -0.01934 -0.01294 -3.01649 D47 -1.90862 0.00019 -0.00039 -0.00558 -0.00594 -1.91456 D48 1.23720 0.00022 0.00903 -0.02290 -0.01384 1.22337 D49 2.26769 -0.00030 -0.01236 0.01681 0.00442 2.27210 D50 -0.86967 -0.00026 -0.00294 -0.00051 -0.00348 -0.87315 D51 -3.10717 0.00001 0.00248 -0.00709 -0.00463 -3.11180 D52 -0.03281 -0.00008 -0.01207 0.01975 0.00766 -0.02515 D53 -0.02389 0.00023 0.00441 0.00006 0.00444 -0.01945 D54 3.05046 0.00014 -0.01014 0.02690 0.01674 3.06720 D55 0.05971 -0.00044 0.00041 -0.01207 -0.01168 0.04803 D56 -3.13051 0.00008 0.00056 0.00264 0.00318 -3.12733 D57 -3.02289 -0.00068 -0.00154 -0.01939 -0.02093 -3.04382 D58 0.07007 -0.00017 -0.00139 -0.00467 -0.00607 0.06401 D59 -3.13702 -0.00002 0.00604 -0.01393 -0.00789 3.13827 D60 -0.05578 -0.00008 -0.00434 0.00514 0.00078 -0.05500 D61 0.06946 0.00004 0.01988 -0.03954 -0.01968 0.04978 D62 -3.13249 -0.00002 0.00950 -0.02048 -0.01100 3.13970 D63 -3.11512 -0.00013 -0.01039 0.01596 0.00556 -3.10956 D64 0.09297 -0.00001 0.00055 -0.00169 -0.00114 0.09182 D65 0.08756 -0.00007 -0.00001 -0.00311 -0.00312 0.08444 D66 -2.98754 0.00004 0.01093 -0.02076 -0.00983 -2.99736 D67 -0.04072 0.00012 0.00342 -0.00212 0.00130 -0.03942 D68 3.03125 -0.00000 -0.00804 0.01636 0.00832 3.03957 D69 3.05418 0.00052 -0.00270 0.02137 0.01865 3.07282 D70 -0.03759 -0.00001 -0.00287 0.00628 0.00341 -0.03418 D71 0.06526 0.00003 -0.00090 0.00274 0.00183 0.06710 D72 -3.12761 0.00002 0.00727 -0.01356 -0.00629 -3.13390 D73 -3.08049 -0.00001 -0.01015 0.01976 0.00961 -3.07088 D74 0.00982 -0.00002 -0.00198 0.00345 0.00148 0.01130 D75 0.00388 0.00017 0.01025 -0.01330 -0.00305 0.00083 D76 3.13691 0.00011 0.00671 -0.00923 -0.00252 3.13439 D77 -3.12556 0.00002 0.00309 -0.00518 -0.00209 -3.12765 D78 0.00747 -0.00004 -0.00045 -0.00111 -0.00156 0.00591 D79 -3.07790 -0.00004 -0.00105 0.00013 -0.00092 -3.07882 D80 0.06326 -0.00004 -0.00109 0.00038 -0.00070 0.06256 D81 0.07266 0.00003 0.00264 -0.00410 -0.00146 0.07121 D82 -3.06935 0.00003 0.00260 -0.00384 -0.00124 -3.07059 D83 -3.13915 0.00000 0.00033 -0.00057 -0.00024 -3.13939 D84 0.00835 0.00000 0.00103 -0.00207 -0.00104 0.00731 D85 0.00286 -0.00000 0.00037 -0.00082 -0.00045 0.00241 D86 -3.13282 -0.00000 0.00107 -0.00232 -0.00125 -3.13407 D87 3.13946 -0.00001 -0.00059 0.00102 0.00042 3.13988 D88 -0.00148 -0.00000 -0.00077 0.00145 0.00068 -0.00080 D89 -0.00254 -0.00000 -0.00063 0.00126 0.00063 -0.00191 D90 3.13970 0.00000 -0.00081 0.00170 0.00089 3.14059 D91 -0.00112 0.00000 0.00010 -0.00012 -0.00002 -0.00114 D92 -3.14060 0.00000 0.00021 -0.00041 -0.00020 -3.14080 D93 3.13468 0.00000 -0.00060 0.00138 0.00077 3.13545 D94 -0.00480 0.00000 -0.00049 0.00109 0.00060 -0.00420 D95 -0.00098 -0.00000 -0.00031 0.00064 0.00033 -0.00065 D96 3.14159 -0.00000 -0.00001 0.00002 0.00001 -3.14159 D97 3.13851 0.00000 -0.00042 0.00092 0.00050 3.13901 D98 -0.00211 0.00000 -0.00012 0.00029 0.00018 -0.00193 D99 0.00129 -0.00000 0.00006 -0.00021 -0.00015 0.00114 D100 -3.14092 0.00000 0.00021 -0.00042 -0.00021 -3.14114 D101 -3.14128 -0.00000 -0.00025 0.00042 0.00017 -3.14111 D102 -0.00031 0.00000 -0.00010 0.00021 0.00011 -0.00020 D103 0.00049 0.00000 0.00042 -0.00076 -0.00033 0.00015 D104 3.14142 0.00000 0.00060 -0.00119 -0.00059 3.14083 D105 -3.14048 0.00000 0.00027 -0.00054 -0.00027 -3.14075 D106 0.00046 -0.00000 0.00045 -0.00098 -0.00053 -0.00007 Item Value Threshold Converged? Maximum Force 0.001118 0.000002 NO RMS Force 0.000299 0.000001 NO Maximum Displacement 0.361956 0.000006 NO RMS Displacement 0.059582 0.000004 NO Predicted change in Energy=-2.290595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.159720 5.315141 7.737120 2 9 0 -0.220125 7.482720 1.258734 3 9 0 2.778428 10.170265 4.955300 4 8 0 2.669788 5.904617 4.999009 5 1 0 1.726776 5.708919 4.976096 6 7 0 5.234638 6.043332 1.653075 7 7 0 4.962441 8.118612 2.522733 8 7 0 4.749731 7.167507 3.477572 9 7 0 1.847898 7.707455 8.750002 10 7 0 -0.034057 9.185979 15.991102 11 6 0 5.249411 7.394206 1.452367 12 6 0 4.914319 5.940527 2.934400 13 6 0 4.374589 7.533870 4.828959 14 6 0 2.860494 7.307882 5.115542 15 6 0 1.975099 8.108477 4.084298 16 6 0 1.232113 7.427326 3.112269 17 6 0 0.488417 8.158675 2.193125 18 6 0 0.407657 9.557205 2.249473 19 6 0 1.177782 10.204301 3.193676 20 6 0 1.956451 9.507301 4.075038 21 6 0 2.502127 7.820044 6.458845 22 6 0 2.159963 7.101128 7.593130 23 6 0 1.749567 5.483219 9.380482 24 6 0 1.624537 6.829105 9.748661 25 6 0 1.270378 7.317149 11.096312 26 6 0 1.104189 6.433601 12.176753 27 6 0 0.768607 6.909600 13.436447 28 6 0 0.593840 8.289734 13.636804 29 6 0 0.759556 9.182930 12.564217 30 6 0 1.094468 8.696044 11.309146 31 6 0 0.247458 8.784892 14.935514 32 1 0 5.481441 7.852138 0.501505 33 1 0 4.791393 5.032424 3.503450 34 1 0 1.256996 6.349925 3.021404 35 1 0 -0.291975 10.071408 1.594741 36 1 0 2.507477 8.896544 6.585061 37 1 0 1.608156 4.608094 9.996314 38 1 0 1.239713 5.367243 12.045864 39 1 0 0.643170 6.222017 14.263719 40 1 0 0.625130 10.246512 12.719422 41 1 0 1.222860 9.378252 10.478856 42 1 0 4.623152 8.582463 4.967548 43 1 0 4.941224 6.927215 5.536914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.234054 0.000000 3 F 5.629703 5.466152 0.000000 4 O 2.846911 4.983137 4.267256 0.000000 5 H 2.822367 4.555828 4.583669 0.963377 0.000000 6 N 6.855726 5.655243 5.828313 4.218171 4.843490 7 N 6.550154 5.372248 3.859608 4.036084 4.721773 8 N 5.318192 5.451795 3.884105 2.869813 3.675774 9 N 2.616548 7.774723 4.618559 4.242131 4.272140 10 N 9.376795 14.831669 11.431004 11.785765 11.684214 11 C 7.305259 5.473678 5.107132 4.631630 5.259830 12 C 5.571807 5.616826 5.151383 3.049888 3.792439 13 C 4.276190 5.818979 3.084521 2.364261 3.219164 14 C 3.366715 4.939205 2.868040 1.420950 1.965056 15 C 4.602164 3.632409 2.378014 2.485214 2.571935 16 C 5.168271 2.355346 3.648503 2.818747 2.582918 17 C 6.450955 1.353526 4.113424 4.208579 3.908934 18 C 7.153956 2.383099 3.649370 5.100841 4.897331 19 C 6.746181 3.620103 2.380451 4.896181 4.866916 20 C 5.570131 4.094873 1.374783 3.787071 3.910545 21 C 2.832978 5.879252 2.803664 2.414145 2.693801 22 C 1.791781 6.777537 4.093929 2.901900 2.995791 23 C 1.702091 8.593048 6.527572 4.496853 4.410224 24 C 2.573870 8.712569 5.955765 4.950397 4.903330 25 C 4.010379 9.951229 6.937329 6.413323 6.344427 26 C 4.698451 11.047968 8.301514 7.365524 7.263762 27 C 6.079459 12.231220 9.305975 8.707172 8.598678 28 C 6.790174 12.431027 9.147532 9.198362 9.107800 29 C 6.342012 11.474512 7.933870 8.463374 8.401420 30 C 5.032359 10.208384 6.736499 7.077537 7.030666 31 C 8.216617 13.746585 10.388925 10.625338 10.528058 32 H 8.356094 5.763481 5.702305 5.650290 6.221966 33 H 4.992955 6.013153 5.705901 2.738362 3.466729 34 H 4.911584 2.563613 4.544195 2.470870 2.110072 35 H 8.146269 2.611393 4.553076 6.141924 5.877094 36 H 3.778177 6.148859 2.086121 3.390212 3.655027 37 H 2.430658 9.378240 7.597310 5.270778 5.140864 38 H 4.406178 11.089118 8.701309 7.210552 7.094758 39 H 6.761571 13.094437 10.334150 9.489087 9.364689 40 H 7.176121 11.819491 8.057549 9.090515 9.042260 41 H 4.990360 9.522914 5.792819 6.647440 6.633122 42 H 4.941094 6.198554 2.433982 3.314737 4.079991 43 H 3.895696 6.726881 3.941235 2.548425 3.483021 6 7 8 9 10 6 N 0.000000 7 N 2.266536 0.000000 8 N 2.197201 1.364391 0.000000 9 N 8.037766 6.974833 6.042408 0.000000 10 N 15.595333 14.404903 13.547964 7.626358 0.000000 11 C 1.365783 1.323934 2.098220 8.057536 15.572422 12 C 1.324752 2.217170 1.351889 6.807804 14.335162 13 C 3.612150 2.450749 1.449552 4.667856 12.114416 14 C 4.384555 3.434839 2.504370 3.793983 11.409798 15 C 4.560731 3.370875 2.992010 4.684633 12.123106 16 C 4.479385 3.839372 3.546066 5.678177 13.059878 17 C 5.224264 4.486328 4.559716 6.711514 13.846029 18 C 6.000228 4.784379 5.106122 6.910336 13.753738 19 C 6.012087 4.373089 4.696971 6.128300 12.894947 20 C 5.348972 3.657059 3.692427 5.010640 12.085444 21 C 5.806785 4.651372 3.790187 2.385391 9.958009 22 C 6.771766 5.882013 4.863037 1.342896 8.926717 23 C 8.495426 8.018514 6.832434 2.313957 7.784090 24 C 8.898808 8.063403 7.014836 1.348595 6.875599 25 C 10.320499 9.369094 8.376963 2.447660 5.399356 26 C 11.311973 10.532116 9.460674 3.730741 4.839468 27 C 12.631061 11.754110 10.728237 4.874854 3.514604 28 C 13.045808 11.943053 11.033623 5.078636 2.596196 29 C 12.203953 10.937477 10.126724 4.231992 3.517581 30 C 10.835941 9.617468 8.776727 2.845028 4.840901 31 C 14.450305 13.294816 12.416555 6.479417 1.163782 32 H 2.158426 2.103743 3.140238 9.014504 16.496287 33 H 2.154597 3.242779 2.135646 6.583788 14.017078 34 H 4.217578 4.136091 3.616038 5.916831 13.338782 35 H 6.839024 5.681855 6.115267 7.833587 14.425870 36 H 6.316860 4.809837 4.204018 2.556550 9.747655 37 H 9.209828 8.912316 7.675552 3.349150 7.719546 38 H 11.154667 10.588615 9.432752 4.087687 5.636501 39 H 13.421693 12.653217 11.580102 5.836006 3.496793 40 H 12.703477 11.283292 10.578487 4.868087 3.501878 41 H 10.252339 8.880937 8.145194 2.484184 5.657002 42 H 4.219815 2.511453 2.058678 4.772277 11.982177 43 H 3.993940 3.241167 2.082139 4.527844 11.795994 11 12 13 14 15 11 C 0.000000 12 C 2.102830 0.000000 13 C 3.490873 2.533654 0.000000 14 C 4.374154 3.293210 1.557461 0.000000 15 C 4.261263 3.829006 2.577255 1.577447 0.000000 16 C 4.346843 3.975028 3.582392 2.584375 1.400299 17 C 4.878544 5.005824 4.737123 3.858901 2.406092 18 C 5.362511 5.818890 5.146279 4.392063 2.814653 19 C 5.244707 5.675271 4.474922 3.861908 2.412758 20 C 4.710325 4.771993 3.210953 2.595648 1.398979 21 C 5.726581 4.666151 2.498907 1.481621 2.449372 22 C 6.880374 5.535091 3.568260 2.583009 3.655246 23 C 8.874445 7.195606 5.640237 4.770038 5.915438 24 C 9.071248 7.618818 5.680049 4.818985 5.817619 25 C 10.432848 9.043793 6.997343 6.188552 7.091627 26 C 11.537681 10.009061 8.117647 7.328689 8.309724 27 C 12.803539 11.332211 9.353163 8.589067 9.505557 28 C 13.074281 11.778232 9.614756 8.872072 9.653554 29 C 12.117406 10.977641 8.696095 7.963197 8.633714 30 C 10.775640 9.608356 7.355452 6.588367 7.301998 31 C 14.448141 13.186991 10.988208 10.268465 11.008686 32 H 1.080592 3.145611 4.478089 5.334315 5.019617 33 H 3.161445 1.078693 2.861457 3.391890 4.210819 34 H 4.414949 3.681194 3.793201 2.806118 2.176677 35 H 6.155862 6.779702 6.219010 5.474594 3.897514 36 H 6.009973 5.278092 2.902910 2.192706 2.675498 37 H 9.696401 7.910545 6.550945 5.716567 6.880353 38 H 11.506886 9.841248 8.161216 7.377153 8.452319 39 H 13.664634 12.110962 10.230305 9.475483 10.438073 40 H 12.508643 11.518910 9.147473 8.452892 8.997720 41 H 10.081024 9.075441 6.727293 5.977743 6.562664 42 H 3.763064 3.346386 1.086525 2.180235 2.831426 43 H 4.122692 2.783407 1.091011 2.156826 3.507616 16 17 18 19 20 16 C 0.000000 17 C 1.390245 0.000000 18 C 2.441420 1.401992 0.000000 19 C 2.778699 2.379267 1.379618 0.000000 20 C 2.403724 2.741444 2.394565 1.367090 0.000000 21 C 3.600936 4.729278 5.012320 4.254398 2.971049 22 C 4.587530 5.750872 6.136576 5.472619 4.267090 23 C 6.583145 7.772172 8.321620 7.803340 6.662114 24 C 6.674846 7.755298 8.072245 7.386431 6.282746 25 C 7.984896 8.976992 9.166717 8.414029 7.386864 26 C 9.119689 10.150265 10.430386 9.742652 8.706995 27 C 10.347537 11.315961 11.501673 10.767397 9.787491 28 C 10.579083 11.444915 11.459165 10.633226 9.734811 29 C 9.625216 10.425074 10.327529 9.435314 8.579273 30 C 8.295625 9.151935 9.126390 8.254856 7.330312 31 C 11.941594 12.760043 12.710538 11.863852 11.017825 32 H 5.005331 5.280704 5.630802 5.594813 5.285382 33 H 4.307789 5.477773 6.423647 6.316839 5.328052 34 H 1.081511 2.132682 3.406449 3.859036 3.401236 35 H 3.408359 2.150726 1.087458 2.175876 3.394924 36 H 3.980633 4.889801 4.862411 3.870376 2.641376 37 H 7.448460 8.645820 9.270838 8.819220 7.693182 38 H 9.168049 10.268058 10.687253 10.087725 9.010431 39 H 11.231850 12.225949 12.470807 11.776682 10.785500 40 H 10.030635 10.732226 10.494869 9.541858 8.777483 41 H 7.620551 8.407147 8.271597 7.332001 6.446990 42 H 4.034296 4.997304 5.109643 4.200899 2.960269 43 H 4.459430 5.703061 6.186869 5.513035 4.207469 21 22 23 24 25 21 C 0.000000 22 C 1.385828 0.000000 23 C 3.816157 2.445543 0.000000 24 C 3.546126 2.237631 1.400928 0.000000 25 C 4.824543 3.620817 2.556755 1.476407 0.000000 26 C 6.047390 4.750774 3.023057 2.514521 1.405570 27 C 7.247132 6.009734 4.409954 3.786668 2.427776 28 C 7.442128 6.355433 5.227668 4.279419 2.803163 29 C 6.493811 5.568370 4.980377 3.770416 2.428338 30 C 5.125846 4.181844 3.804096 2.490291 1.406270 31 C 8.824306 7.771959 6.634438 5.711820 4.235576 32 H 6.660874 7.866853 9.918412 10.071356 11.413554 33 H 4.663253 5.284832 6.632905 7.229088 8.675776 34 H 3.940508 4.720205 6.436744 6.754309 8.132641 35 H 6.044432 7.128481 9.264833 8.981757 10.015326 36 H 1.083888 2.088179 4.476561 3.881012 4.937235 37 H 4.861018 3.506423 1.079394 2.234836 2.943309 38 H 6.230947 4.866216 2.716186 2.749959 2.169037 39 H 8.180798 6.897119 5.061219 4.660191 3.409570 40 H 6.971777 6.207094 5.924680 4.637122 3.410571 41 H 4.497224 3.793530 4.081069 2.681916 2.152128 42 H 2.702590 3.892985 6.110383 5.909737 7.099568 43 H 2.756137 3.463189 5.200462 5.361795 6.673385 26 27 28 29 30 26 C 0.000000 27 C 1.387810 0.000000 28 C 2.416078 1.405510 0.000000 29 C 2.797805 2.434933 1.405598 0.000000 30 C 2.423114 2.796958 2.415307 1.387237 0.000000 31 C 3.724690 2.456730 1.432414 2.458400 3.725032 32 H 12.549263 13.798982 14.021991 13.022144 11.694564 33 H 9.528115 10.879845 11.441783 10.750810 9.381805 34 H 9.157006 10.441497 10.811538 9.966877 8.614950 35 H 11.276608 12.302352 12.205340 11.055519 9.908760 36 H 6.269157 7.342554 7.331937 6.235988 4.934954 37 H 2.888040 4.223302 5.276029 5.314450 4.324204 38 H 1.082875 2.129442 3.389572 3.880556 3.412443 39 H 2.147727 1.082997 2.161228 3.415971 3.879945 40 H 3.881014 3.416093 2.161377 1.083219 2.147814 41 H 3.401162 3.879166 3.398996 2.145118 1.082254 42 H 8.305019 9.454006 9.564363 8.543846 7.258125 43 H 7.684656 8.933849 9.293246 8.482781 7.158557 31 32 33 34 35 31 C 0.000000 32 H 15.381978 0.000000 33 H 12.861589 4.175958 0.000000 34 H 12.202223 5.143197 3.802650 0.000000 35 H 13.413513 6.281135 7.407777 4.275992 0.000000 36 H 8.651602 6.851635 5.444633 4.555066 5.841278 37 H 6.610056 10.755351 7.243642 7.197684 10.200232 38 H 4.584209 12.547478 9.257396 9.077822 11.562924 39 H 2.678847 14.678716 11.593372 11.259786 13.273858 40 H 2.681424 13.363917 11.378866 10.470635 11.163793 41 H 4.600575 10.955002 8.959740 8.048945 9.038954 42 H 10.887976 4.606038 3.843783 4.483604 6.144205 43 H 10.668462 5.148074 2.783462 4.498288 7.267259 36 37 38 39 40 36 H 0.000000 37 H 5.553038 0.000000 38 H 6.624467 2.216464 0.000000 39 H 8.342093 4.663334 2.450588 0.000000 40 H 6.557135 6.338250 4.963734 4.310653 0.000000 41 H 4.128428 4.809959 4.306273 4.962161 2.476145 42 H 2.681618 7.083382 8.478671 10.384158 8.879458 43 H 3.301514 6.031078 7.648603 9.753342 9.013035 41 42 43 41 H 0.000000 42 H 6.524551 0.000000 43 H 6.652563 1.779099 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3127282 0.0578823 0.0545483 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0996653678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.002601 0.006882 -0.003698 Rot= 1.000000 -0.000305 0.000184 -0.000201 Ang= -0.05 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= 38277552. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 919 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 919 307. Error on total polarization charges = 0.00506 SCF Done: E(RB3LYP) = -1754.73504959 A.U. after 15 cycles NFock= 15 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 0.000791270 -0.000393119 -0.001659223 2 9 0.000078319 0.000922492 0.001143762 3 9 0.001924047 0.002115256 -0.001897604 4 8 0.005313332 0.001307996 0.000549311 5 1 -0.005579893 -0.000102812 -0.000444541 6 7 0.000063769 -0.001921257 0.000505051 7 7 -0.000242490 0.002992001 0.001101481 8 7 0.000817452 0.002176137 -0.000871984 9 7 -0.000335294 -0.000907870 0.001044454 10 7 0.000130089 -0.000183290 -0.000491468 11 6 -0.001368174 -0.002937198 0.005056438 12 6 0.001270631 0.000643060 -0.004226482 13 6 -0.000888989 -0.000455255 -0.002579267 14 6 -0.000840327 0.001963111 0.000016172 15 6 0.000134581 0.000538206 0.000362632 16 6 -0.000267283 0.000218003 0.000530410 17 6 -0.000165005 0.000323363 -0.001670736 18 6 0.000751529 -0.000880067 -0.000206468 19 6 -0.000694833 -0.001398629 -0.000097328 20 6 -0.000435899 -0.000701270 -0.000013138 21 6 -0.000388524 -0.001739942 0.002437206 22 6 0.000715236 0.000408538 -0.000960623 23 6 -0.000839911 0.000812912 0.000753554 24 6 0.000152301 0.000084718 0.000361580 25 6 0.000192676 -0.000302566 -0.000478614 26 6 -0.000120621 0.001589393 -0.000262597 27 6 0.000072442 0.001276442 -0.000810158 28 6 -0.000212820 0.000224378 0.000806201 29 6 0.000071256 -0.001745654 0.000316121 30 6 0.000176094 -0.001054004 -0.000253517 31 6 -0.000297125 0.000367324 0.001182780 32 1 0.000022983 0.000067856 -0.000217940 33 1 -0.000044837 -0.000929660 -0.000220600 34 1 0.000315241 -0.000782369 -0.000017116 35 1 -0.000396920 0.000208427 -0.000293819 36 1 -0.000588526 -0.001287933 0.000391511 37 1 -0.000237371 -0.000425166 0.000667523 38 1 0.000210590 -0.000969530 -0.000374643 39 1 -0.000182768 -0.000172227 0.000882049 40 1 -0.000169908 0.000630623 0.000455731 41 1 0.000218654 0.000127499 -0.000898665 42 1 0.000039325 0.001054686 -0.000293356 43 1 0.000835700 -0.000762601 0.000675921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579893 RMS 0.001288533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005889326 RMS 0.001231125 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= 6.25D-04 DEPred=-2.29D-04 R=-2.73D+00 Trust test=-2.73D+00 RLast= 2.42D-01 DXMaxT set to 1.53D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00900 0.01027 0.01077 0.01079 Eigenvalues --- 0.01361 0.01415 0.01463 0.01496 0.01604 Eigenvalues --- 0.01649 0.01650 0.01732 0.01760 0.01869 Eigenvalues --- 0.01963 0.02020 0.02021 0.02069 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02137 0.02140 Eigenvalues --- 0.02154 0.02162 0.02166 0.02176 0.02226 Eigenvalues --- 0.02245 0.02256 0.02386 0.02407 0.02449 Eigenvalues --- 0.02488 0.03286 0.04283 0.05493 0.06702 Eigenvalues --- 0.06821 0.07507 0.09445 0.12776 0.14526 Eigenvalues --- 0.15979 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16063 Eigenvalues --- 0.16728 0.18046 0.19798 0.22003 0.22091 Eigenvalues --- 0.22200 0.22972 0.23470 0.23593 0.23648 Eigenvalues --- 0.23751 0.24111 0.24668 0.24968 0.24981 Eigenvalues --- 0.24989 0.24992 0.24998 0.24999 0.25000 Eigenvalues --- 0.25444 0.25910 0.26278 0.27193 0.30479 Eigenvalues --- 0.33283 0.34350 0.34568 0.34995 0.35008 Eigenvalues --- 0.35088 0.35347 0.35383 0.35402 0.35539 Eigenvalues --- 0.35611 0.35792 0.35848 0.35918 0.36090 Eigenvalues --- 0.38569 0.40547 0.41100 0.41188 0.41893 Eigenvalues --- 0.42461 0.43207 0.43874 0.44777 0.44837 Eigenvalues --- 0.45517 0.45670 0.46079 0.46306 0.47323 Eigenvalues --- 0.47697 0.48148 0.50043 0.50308 0.51067 Eigenvalues --- 0.52428 0.52967 0.53758 0.54838 0.55290 Eigenvalues --- 0.58455 0.61721 1.25594 RFO step: Lambda=-1.06276619D-04 EMin= 2.30640934D-03 Quartic linear search produced a step of -0.77499. Iteration 1 RMS(Cart)= 0.04743909 RMS(Int)= 0.00102202 Iteration 2 RMS(Cart)= 0.00163325 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38598 0.00040 0.00471 -0.00178 0.00293 3.38891 R2 3.21649 0.00190 0.00826 -0.00139 0.00687 3.22336 R3 2.55779 -0.00129 -0.00472 0.00112 -0.00360 2.55419 R4 2.59796 0.00096 -0.00612 0.00281 -0.00331 2.59465 R5 1.82052 0.00549 0.00834 0.00024 0.00858 1.82910 R6 2.68521 -0.00116 0.00366 -0.00283 0.00084 2.68604 R7 2.58095 -0.00043 -0.00059 -0.00021 -0.00080 2.58015 R8 2.50342 -0.00368 -0.00429 -0.00074 -0.00503 2.49839 R9 2.57832 -0.00213 0.00007 -0.00172 -0.00164 2.57668 R10 2.50187 -0.00006 -0.00078 0.00025 -0.00052 2.50135 R11 2.55470 0.00245 0.00385 0.00030 0.00415 2.55885 R12 2.73926 -0.00094 -0.00297 0.00040 -0.00258 2.73668 R13 2.53771 0.00078 -0.00172 0.00122 -0.00050 2.53721 R14 2.54847 -0.00010 0.00181 -0.00080 0.00101 2.54949 R15 2.19923 -0.00054 -0.00036 -0.00001 -0.00038 2.19885 R16 2.04202 0.00023 0.00100 -0.00023 0.00076 2.04279 R17 2.03843 0.00067 0.00171 -0.00003 0.00168 2.04012 R18 2.94318 0.00068 -0.00036 0.00162 0.00126 2.94444 R19 2.05324 0.00099 0.00185 -0.00037 0.00148 2.05472 R20 2.06171 0.00130 0.00299 0.00024 0.00323 2.06494 R21 2.98094 0.00100 -0.00016 0.00107 0.00091 2.98185 R22 2.79986 0.00171 0.00123 0.00028 0.00151 2.80137 R23 2.64618 0.00078 0.00120 0.00046 0.00166 2.64785 R24 2.64369 0.00114 0.00012 0.00048 0.00060 2.64429 R25 2.62718 0.00030 0.00086 -0.00025 0.00062 2.62780 R26 2.04376 0.00079 0.00151 0.00008 0.00159 2.04535 R27 2.64938 -0.00178 0.00020 -0.00168 -0.00148 2.64790 R28 2.60710 -0.00059 -0.00540 0.00175 -0.00365 2.60345 R29 2.05500 0.00053 0.00088 0.00020 0.00108 2.05607 R30 2.58343 0.00023 -0.00203 0.00094 -0.00110 2.58233 R31 2.61883 0.00047 0.00230 -0.00057 0.00174 2.62057 R32 2.04825 -0.00124 -0.00004 -0.00040 -0.00044 2.04781 R33 2.64737 -0.00031 -0.00373 0.00127 -0.00247 2.64490 R34 2.03976 0.00076 0.00154 0.00017 0.00171 2.04147 R35 2.79001 -0.00002 -0.00010 0.00002 -0.00007 2.78993 R36 2.65614 -0.00031 -0.00053 -0.00004 -0.00057 2.65557 R37 2.65746 -0.00085 -0.00064 -0.00051 -0.00115 2.65631 R38 2.62258 0.00111 0.00079 0.00062 0.00141 2.62399 R39 2.04634 0.00103 0.00244 0.00010 0.00254 2.04887 R40 2.65603 -0.00058 -0.00039 -0.00037 -0.00076 2.65527 R41 2.04657 0.00080 0.00187 0.00010 0.00197 2.04853 R42 2.65620 -0.00028 -0.00034 -0.00012 -0.00046 2.65574 R43 2.70687 0.00073 0.00069 0.00044 0.00113 2.70800 R44 2.62150 0.00129 0.00121 0.00060 0.00181 2.62331 R45 2.04699 0.00071 0.00178 0.00002 0.00180 2.04879 R46 2.04516 0.00080 0.00153 0.00024 0.00177 2.04693 A1 1.54999 0.00008 -0.00113 0.00063 -0.00053 1.54946 A2 1.91127 -0.00183 -0.00977 0.00029 -0.00948 1.90179 A3 1.79416 -0.00225 -0.00276 -0.00365 -0.00641 1.78775 A4 1.79073 -0.00318 -0.00357 -0.00407 -0.00764 1.78309 A5 1.90977 0.00097 -0.00025 0.00206 0.00180 1.91157 A6 2.11367 -0.00160 -0.00374 -0.00101 -0.00475 2.10892 A7 2.25942 0.00063 0.00395 -0.00100 0.00295 2.26237 A8 1.96314 0.00092 0.00229 0.00031 0.00258 1.96572 A9 2.00428 0.00370 0.00497 0.00477 0.00974 2.01402 A10 2.15410 -0.00188 -0.00304 -0.00221 -0.00525 2.14886 A11 2.12478 -0.00182 -0.00194 -0.00257 -0.00451 2.12028 A12 1.92583 0.00077 0.00160 0.00090 0.00250 1.92833 A13 2.21821 -0.00107 -0.00309 -0.00123 -0.00432 2.21389 A14 2.13914 0.00030 0.00149 0.00033 0.00182 2.14096 A15 1.96759 0.00180 0.00458 0.00059 0.00517 1.97276 A16 1.87929 -0.00078 -0.00353 -0.00079 -0.00432 1.87498 A17 1.90711 -0.00057 0.00081 -0.00129 -0.00048 1.90663 A18 1.91661 -0.00061 -0.00098 -0.00001 -0.00099 1.91562 A19 1.88055 -0.00020 -0.00119 0.00098 -0.00021 1.88034 A20 1.91246 0.00035 0.00029 0.00052 0.00081 1.91326 A21 1.83245 0.00193 -0.00110 -0.00050 -0.00157 1.83088 A22 1.95225 -0.00172 -0.00585 -0.00155 -0.00739 1.94486 A23 1.96413 -0.00293 -0.00701 -0.00525 -0.01225 1.95188 A24 1.93020 -0.00183 -0.00028 0.00309 0.00279 1.93300 A25 1.93030 0.00033 0.00787 0.00125 0.00908 1.93938 A26 1.85616 0.00403 0.00628 0.00301 0.00925 1.86542 A27 2.09987 -0.00491 -0.00190 -0.00280 -0.00470 2.09518 A28 2.11680 0.00589 -0.00013 0.00477 0.00464 2.12144 A29 2.06543 -0.00101 0.00169 -0.00190 -0.00020 2.06523 A30 2.07931 0.00111 0.00375 0.00014 0.00392 2.08323 A31 2.13022 -0.00077 -0.00092 0.00038 -0.00054 2.12968 A32 2.07238 -0.00032 -0.00332 -0.00041 -0.00372 2.06866 A33 2.06431 0.00056 0.00264 -0.00018 0.00245 2.06676 A34 2.08951 -0.00033 -0.00007 -0.00056 -0.00065 2.08886 A35 2.12822 -0.00025 -0.00290 0.00057 -0.00232 2.12590 A36 2.05244 -0.00041 -0.00682 0.00192 -0.00490 2.04753 A37 2.07664 0.00017 0.00355 -0.00126 0.00229 2.07893 A38 2.15245 0.00024 0.00295 -0.00071 0.00224 2.15469 A39 2.11770 0.00177 0.01629 -0.00417 0.01211 2.12981 A40 2.06005 0.00306 0.00620 0.00041 0.00660 2.06665 A41 2.10306 -0.00189 0.00576 -0.00409 0.00167 2.10473 A42 2.11957 -0.00123 -0.01238 0.00356 -0.00884 2.11073 A43 2.24270 -0.00239 -0.00122 -0.00303 -0.00425 2.23844 A44 2.03499 0.00189 0.00257 0.00122 0.00379 2.03878 A45 2.00549 0.00050 -0.00136 0.00182 0.00046 2.00595 A46 1.96144 -0.00070 -0.00121 -0.00026 -0.00149 1.95996 A47 2.19308 -0.00049 -0.00067 -0.00115 -0.00182 2.19126 A48 2.12734 0.00121 0.00214 0.00150 0.00365 2.13099 A49 1.94993 -0.00011 -0.00051 0.00011 -0.00043 1.94951 A50 2.09712 0.00039 0.00204 -0.00003 0.00201 2.09913 A51 2.23606 -0.00027 -0.00152 0.00001 -0.00151 2.23455 A52 2.00019 -0.00019 0.00057 -0.00070 -0.00015 2.00004 A53 2.09482 -0.00043 -0.00277 0.00060 -0.00216 2.09266 A54 2.18814 0.00062 0.00220 0.00007 0.00227 2.19042 A55 2.12025 0.00115 0.00310 0.00055 0.00365 2.12390 A56 2.08550 -0.00049 -0.00077 -0.00042 -0.00119 2.08432 A57 2.07743 -0.00066 -0.00233 -0.00014 -0.00246 2.07497 A58 2.10681 0.00042 0.00147 0.00006 0.00153 2.10834 A59 2.10750 -0.00048 -0.00225 -0.00005 -0.00230 2.10520 A60 2.06886 0.00006 0.00078 -0.00001 0.00077 2.06963 A61 2.09007 0.00050 0.00177 0.00007 0.00184 2.09191 A62 2.09856 0.00020 0.00107 0.00025 0.00133 2.09989 A63 2.09455 -0.00070 -0.00284 -0.00033 -0.00317 2.09138 A64 2.09503 -0.00114 -0.00397 -0.00019 -0.00417 2.09086 A65 2.09296 0.00048 0.00160 0.00014 0.00174 2.09470 A66 2.09520 0.00067 0.00237 0.00005 0.00243 2.09763 A67 2.08957 0.00079 0.00289 0.00013 0.00301 2.09258 A68 2.09436 -0.00077 -0.00321 -0.00025 -0.00346 2.09090 A69 2.09926 -0.00002 0.00032 0.00013 0.00045 2.09970 A70 2.10746 0.00010 0.00018 0.00007 0.00024 2.10770 A71 2.07960 -0.00055 -0.00266 -0.00016 -0.00282 2.07678 A72 2.09612 0.00045 0.00249 0.00009 0.00258 2.09870 A73 3.14049 0.00001 0.00042 -0.00191 -0.00150 3.13899 A74 3.14148 -0.00000 0.00008 -0.00047 -0.00039 3.14109 D1 -0.01067 0.00024 0.00126 0.00952 0.01077 0.00010 D2 3.07637 0.00052 0.00713 0.01139 0.01850 3.09488 D3 0.00537 -0.00028 -0.00196 -0.01062 -0.01259 -0.00721 D4 3.13504 -0.00009 -0.00131 -0.00276 -0.00406 3.13097 D5 -2.93061 0.00088 0.00385 -0.00233 0.00153 -2.92908 D6 -0.83654 -0.00107 -0.00028 0.00026 -0.00004 -0.83658 D7 1.25189 0.00086 -0.00114 -0.00062 -0.00175 1.25014 D8 0.00170 0.00008 0.00017 0.00229 0.00247 0.00416 D9 3.13681 0.00003 0.00015 0.00044 0.00059 3.13740 D10 -0.00375 -0.00004 -0.00045 -0.00098 -0.00142 -0.00517 D11 3.13760 -0.00009 -0.00234 -0.00064 -0.00298 3.13462 D12 -0.00329 0.00006 -0.00044 0.00178 0.00134 -0.00195 D13 -3.11996 0.00002 0.00126 0.00010 0.00137 -3.11859 D14 0.00098 -0.00009 0.00017 -0.00255 -0.00239 -0.00141 D15 -3.13426 -0.00003 0.00020 -0.00074 -0.00054 -3.13480 D16 0.00465 -0.00000 0.00060 -0.00049 0.00011 0.00476 D17 -3.13671 0.00005 0.00240 -0.00081 0.00159 -3.13512 D18 3.11860 0.00000 -0.00145 0.00138 -0.00007 3.11852 D19 -0.02276 0.00005 0.00034 0.00106 0.00141 -0.02135 D20 1.80314 -0.00024 -0.00330 0.00114 -0.00216 1.80097 D21 -0.31364 -0.00007 -0.00252 0.00132 -0.00120 -0.31484 D22 -2.38958 0.00028 -0.00129 0.00187 0.00058 -2.38900 D23 -1.30801 -0.00028 -0.00111 -0.00097 -0.00207 -1.31008 D24 2.85840 -0.00011 -0.00033 -0.00078 -0.00111 2.85729 D25 0.78247 0.00024 0.00090 -0.00023 0.00067 0.78314 D26 0.01317 -0.00011 -0.00015 -0.00565 -0.00581 0.00736 D27 -3.07622 -0.00032 -0.00569 -0.00735 -0.01305 -3.08927 D28 -0.00924 -0.00011 -0.00141 -0.00263 -0.00404 -0.01328 D29 3.13992 -0.00002 -0.00105 0.00127 0.00021 3.14014 D30 1.11609 0.00030 0.00366 0.00732 0.01098 1.12707 D31 -0.99257 0.00218 0.01144 0.00781 0.01926 -0.97332 D32 -3.04416 -0.00187 -0.00113 0.00140 0.00027 -3.04389 D33 -3.07167 0.00007 0.00152 0.00670 0.00822 -3.06345 D34 1.10285 0.00195 0.00930 0.00719 0.01649 1.11934 D35 -0.94873 -0.00209 -0.00327 0.00078 -0.00250 -0.95123 D36 -0.98965 0.00003 0.00061 0.00789 0.00851 -0.98115 D37 -3.09832 0.00191 0.00839 0.00839 0.01678 -3.08154 D38 1.13329 -0.00214 -0.00418 0.00198 -0.00221 1.13108 D39 -0.10968 0.00080 0.06764 -0.01435 0.05329 -0.05639 D40 3.08263 0.00145 0.07483 -0.01586 0.05898 -3.14158 D41 1.92613 0.00097 0.06250 -0.01396 0.04852 1.97465 D42 -1.16475 0.00162 0.06969 -0.01547 0.05421 -1.11054 D43 -2.26048 0.00278 0.07572 -0.00892 0.06681 -2.19367 D44 0.93183 0.00343 0.08290 -0.01042 0.07250 1.00433 D45 0.12877 0.00065 0.00391 -0.00668 -0.00277 0.12600 D46 -3.01649 0.00082 0.01003 -0.00436 0.00567 -3.01082 D47 -1.91456 -0.00013 0.00460 -0.00355 0.00106 -1.91350 D48 1.22337 0.00004 0.01072 -0.00123 0.00950 1.23287 D49 2.27210 -0.00055 -0.00342 -0.00979 -0.01323 2.25888 D50 -0.87315 -0.00037 0.00270 -0.00747 -0.00479 -0.87794 D51 -3.11180 -0.00000 0.00359 0.00031 0.00390 -3.10789 D52 -0.02515 0.00020 -0.00594 0.00271 -0.00323 -0.02838 D53 -0.01945 -0.00043 -0.00344 0.00196 -0.00146 -0.02091 D54 3.06720 -0.00023 -0.01297 0.00436 -0.00860 3.05861 D55 0.04803 0.00165 0.00905 0.00354 0.01261 0.06064 D56 -3.12733 -0.00044 -0.00246 -0.00067 -0.00313 -3.13046 D57 -3.04382 0.00240 0.01622 0.00210 0.01833 -3.02549 D58 0.06401 0.00032 0.00470 -0.00212 0.00259 0.06660 D59 3.13827 0.00054 0.00612 0.00327 0.00939 -3.13553 D60 -0.05500 0.00013 -0.00060 -0.00049 -0.00109 -0.05609 D61 0.04978 0.00036 0.01525 0.00093 0.01619 0.06597 D62 3.13970 -0.00005 0.00853 -0.00283 0.00571 -3.13778 D63 -3.10956 -0.00021 -0.00431 -0.00446 -0.00877 -3.11832 D64 0.09182 -0.00026 0.00089 -0.00336 -0.00247 0.08936 D65 0.08444 0.00019 0.00242 -0.00066 0.00175 0.08619 D66 -2.99736 0.00014 0.00761 0.00044 0.00805 -2.98931 D67 -0.03942 -0.00028 -0.00101 0.00050 -0.00050 -0.03992 D68 3.03957 -0.00023 -0.00645 -0.00067 -0.00712 3.03246 D69 3.07282 -0.00206 -0.01445 -0.00337 -0.01779 3.05503 D70 -0.03418 -0.00002 -0.00265 0.00086 -0.00179 -0.03598 D71 0.06710 -0.00008 -0.00142 0.00019 -0.00124 0.06586 D72 -3.13390 0.00017 0.00488 0.00216 0.00704 -3.12686 D73 -3.07088 -0.00025 -0.00745 -0.00210 -0.00955 -3.08043 D74 0.01130 -0.00001 -0.00115 -0.00012 -0.00127 0.01003 D75 0.00083 0.00029 0.00237 0.01009 0.01245 0.01328 D76 3.13439 0.00019 0.00195 0.00595 0.00790 -3.14090 D77 -3.12765 0.00007 0.00162 0.00145 0.00308 -3.12457 D78 0.00591 -0.00003 0.00121 -0.00268 -0.00148 0.00443 D79 -3.07882 -0.00005 0.00071 -0.00276 -0.00205 -3.08087 D80 0.06256 -0.00005 0.00054 -0.00260 -0.00206 0.06050 D81 0.07121 0.00005 0.00113 0.00159 0.00272 0.07392 D82 -3.07059 0.00005 0.00096 0.00174 0.00270 -3.06789 D83 -3.13939 0.00000 0.00018 0.00006 0.00024 -3.13914 D84 0.00731 0.00001 0.00080 -0.00002 0.00078 0.00809 D85 0.00241 0.00001 0.00035 -0.00009 0.00026 0.00267 D86 -3.13407 0.00002 0.00097 -0.00018 0.00079 -3.13328 D87 3.13988 -0.00001 -0.00033 -0.00019 -0.00052 3.13936 D88 -0.00080 -0.00001 -0.00053 -0.00007 -0.00059 -0.00140 D89 -0.00191 -0.00001 -0.00049 -0.00004 -0.00053 -0.00244 D90 3.14059 -0.00001 -0.00069 0.00008 -0.00061 3.13998 D91 -0.00114 0.00001 0.00002 0.00012 0.00013 -0.00101 D92 -3.14080 0.00001 0.00015 0.00004 0.00019 -3.14060 D93 3.13545 -0.00001 -0.00060 0.00020 -0.00040 3.13505 D94 -0.00420 -0.00001 -0.00046 0.00012 -0.00034 -0.00454 D95 -0.00065 -0.00001 -0.00025 -0.00000 -0.00026 -0.00091 D96 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14158 D97 3.13901 -0.00001 -0.00038 0.00007 -0.00031 3.13869 D98 -0.00193 0.00000 -0.00014 0.00009 -0.00005 -0.00198 D99 0.00114 -0.00000 0.00012 -0.00013 -0.00001 0.00113 D100 -3.14114 0.00000 0.00016 0.00000 0.00017 -3.14097 D101 -3.14111 -0.00001 -0.00013 -0.00015 -0.00028 -3.14139 D102 -0.00020 -0.00000 -0.00008 -0.00001 -0.00010 -0.00030 D103 0.00015 0.00001 0.00026 0.00015 0.00041 0.00057 D104 3.14083 0.00001 0.00046 0.00003 0.00049 3.14131 D105 -3.14075 0.00001 0.00021 0.00002 0.00023 -3.14052 D106 -0.00007 0.00001 0.00041 -0.00011 0.00030 0.00023 Item Value Threshold Converged? Maximum Force 0.005889 0.000002 NO RMS Force 0.001231 0.000001 NO Maximum Displacement 0.284955 0.000006 NO RMS Displacement 0.047640 0.000004 NO Predicted change in Energy=-1.509743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175798 5.329162 7.728363 2 9 0 -0.327205 7.429392 1.371087 3 9 0 2.903370 10.198014 4.804508 4 8 0 2.680153 5.929782 5.020934 5 1 0 1.729629 5.747687 5.006419 6 7 0 5.228354 6.056203 1.638698 7 7 0 4.971255 8.135362 2.520394 8 7 0 4.759467 7.179715 3.469645 9 7 0 1.867081 7.713161 8.761336 10 7 0 -0.062603 9.165930 15.996536 11 6 0 5.245955 7.408206 1.449015 12 6 0 4.914962 5.952496 2.918915 13 6 0 4.394084 7.545400 4.822427 14 6 0 2.880084 7.333308 5.123408 15 6 0 1.988290 8.119983 4.086249 16 6 0 1.190461 7.418340 3.172755 17 6 0 0.441187 8.125093 2.238526 18 6 0 0.408489 9.525856 2.225238 19 6 0 1.231972 10.185876 3.110823 20 6 0 2.019244 9.516579 4.005021 21 6 0 2.526503 7.843767 6.469508 22 6 0 2.183289 7.117891 7.600161 23 6 0 1.738782 5.485116 9.369767 24 6 0 1.627811 6.827398 9.750438 25 6 0 1.267142 7.309248 11.098549 26 6 0 1.080494 6.423689 12.173596 27 6 0 0.738599 6.896944 13.433449 28 6 0 0.577124 8.277044 13.642196 29 6 0 0.763728 9.171418 12.574349 30 6 0 1.105165 8.688095 11.318599 31 6 0 0.224337 8.769188 14.940986 32 1 0 5.474438 7.868278 0.497866 33 1 0 4.789388 5.040532 3.482875 34 1 0 1.180162 6.336797 3.132176 35 1 0 -0.299109 10.032686 1.572375 36 1 0 2.528399 8.919485 6.600408 37 1 0 1.580685 4.605822 9.977130 38 1 0 1.205834 5.355410 12.037219 39 1 0 0.597421 6.206836 14.257438 40 1 0 0.639714 10.236349 12.735513 41 1 0 1.250111 9.372320 10.491480 42 1 0 4.652501 8.592856 4.957705 43 1 0 4.962454 6.933284 5.526916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.147793 0.000000 3 F 5.725732 5.467198 0.000000 4 O 2.818739 4.961291 4.279540 0.000000 5 H 2.789840 4.502702 4.606934 0.967918 0.000000 6 N 6.850598 5.729005 5.708108 4.236606 4.865984 7 N 6.543109 5.467447 3.707811 4.045544 4.731749 8 N 5.313809 5.508222 3.786435 2.879649 3.686774 9 N 2.616446 7.714350 4.785903 4.222811 4.240446 10 N 9.385836 14.730558 11.624271 11.766869 11.648140 11 C 7.292359 5.573745 4.952784 4.639794 5.270389 12 C 5.569772 5.661917 5.062251 3.068122 3.813918 13 C 4.275156 5.849425 3.042846 2.363722 3.219463 14 C 3.361310 4.937190 2.882495 1.421393 1.962506 15 C 4.592258 3.634630 2.381487 2.479776 2.557617 16 C 5.107750 2.355725 3.650104 2.801919 2.538524 17 C 6.400344 1.351620 4.116261 4.192153 3.869543 18 C 7.142828 2.380332 3.650871 5.090001 4.873903 19 C 6.767581 3.613298 2.379555 4.884679 4.851646 20 C 5.605554 4.098754 1.373029 3.786025 3.910399 21 C 2.833893 5.857410 2.908046 2.405268 2.677535 22 C 1.793332 6.723167 4.221534 2.882860 2.968293 23 C 1.705729 8.486895 6.664027 4.471717 4.371251 24 C 2.575614 8.625428 6.119667 4.927611 4.866402 25 C 4.013048 9.857986 7.115979 6.390378 6.306062 26 C 4.707205 10.940167 8.477728 7.345980 7.228194 27 C 6.088636 12.121057 9.489042 8.687660 8.562580 28 C 6.798470 12.333549 9.338430 9.179244 9.072076 29 C 6.343536 11.390253 8.124185 8.440081 8.362324 30 C 5.031748 10.128623 6.924361 7.053330 6.991393 31 C 8.225808 13.647029 10.581443 10.606634 10.492426 32 H 8.343154 5.883383 5.530391 5.658970 6.232780 33 H 4.993829 6.028750 5.648310 2.757765 3.490470 34 H 4.809527 2.562685 4.546992 2.446025 2.040037 35 H 8.132926 2.611216 4.553009 6.132078 5.854029 36 H 3.779818 6.141713 2.236179 3.384684 3.638562 37 H 2.436049 9.256164 7.731632 5.246483 5.102354 38 H 4.416760 10.973513 8.868177 7.192481 7.061190 39 H 6.774246 12.977196 10.516881 9.472462 9.331349 40 H 7.177158 11.745813 8.247815 9.067780 9.004160 41 H 4.983858 9.457508 5.979689 6.619891 6.591950 42 H 4.945937 6.246195 2.378962 3.314531 4.079282 43 H 3.896797 6.745186 3.926852 2.544000 3.482487 6 7 8 9 10 6 N 0.000000 7 N 2.272969 0.000000 8 N 2.198749 1.363522 0.000000 9 N 8.048331 6.983087 6.054127 0.000000 10 N 15.614485 14.422489 13.569098 7.627735 0.000000 11 C 1.365358 1.323657 2.090891 8.061007 15.585274 12 C 1.322091 2.219660 1.354085 6.820807 14.357106 13 C 3.612457 2.445514 1.448189 4.682829 12.138735 14 C 4.391876 3.433943 2.508108 3.795389 11.412398 15 C 4.554965 3.369008 2.990606 4.694319 12.130751 16 C 4.529164 3.903088 3.589274 5.637107 13.002831 17 C 5.249482 4.538840 4.588783 6.689537 13.806519 18 C 5.967715 4.779061 5.097444 6.937862 13.784053 19 C 5.932320 4.305282 4.648546 6.200482 12.990682 20 C 5.279401 3.581375 3.640932 5.089008 12.175938 21 C 5.816538 4.653745 3.798194 2.388382 9.960715 22 C 6.777804 5.883199 4.868437 1.342633 8.929592 23 C 8.501334 8.024126 6.841612 2.313187 7.791498 24 C 8.908365 8.072356 7.027074 1.349130 6.880405 25 C 10.331994 9.380173 8.391263 2.446556 5.404236 26 C 11.328012 10.547613 9.479725 3.731619 4.841635 27 C 12.648355 11.770464 10.748244 4.875277 3.515627 28 C 13.063309 11.959220 11.053367 5.079838 2.596591 29 C 12.215805 10.948000 10.140437 4.228826 3.520543 30 C 10.845645 9.626036 8.788357 2.840882 4.845111 31 C 14.468978 13.311877 12.437263 6.480886 1.163583 32 H 2.155382 2.101225 3.133173 9.017872 16.509134 33 H 2.150644 3.246139 2.139433 6.598862 14.041098 34 H 4.324011 4.240460 3.692671 5.835553 13.230277 35 H 6.809528 5.681137 6.109687 7.858355 14.452115 36 H 6.332985 4.819637 4.219733 2.561673 9.749936 37 H 9.216211 8.919447 7.686153 3.348991 7.728404 38 H 11.171438 10.605493 9.453028 4.089945 5.639608 39 H 13.442501 12.673115 11.603690 5.838510 3.495187 40 H 12.714894 11.292699 10.591114 4.864873 3.503329 41 H 10.256451 8.883422 8.150415 2.475249 5.663167 42 H 4.216874 2.500278 2.054930 4.795835 12.017338 43 H 3.994773 3.237938 2.081898 4.544339 11.825771 11 12 13 14 15 11 C 0.000000 12 C 2.095055 0.000000 13 C 3.482014 2.536142 0.000000 14 C 4.370826 3.302599 1.558129 0.000000 15 C 4.251354 3.824405 2.580687 1.577927 0.000000 16 C 4.406633 4.010616 3.605657 2.582074 1.401179 17 C 4.921691 5.019738 4.757938 3.859752 2.409903 18 C 5.337419 5.792960 5.152918 4.394933 2.817022 19 C 5.156463 5.614513 4.461015 3.860559 2.406530 20 C 4.624939 4.718845 3.192736 2.599713 1.399299 21 C 5.726298 4.678500 2.507939 1.482421 2.458840 22 C 6.877558 5.543848 3.575777 2.581904 3.659206 23 C 8.873379 7.205558 5.654529 4.769690 5.909344 24 C 9.074246 7.631548 5.696761 4.820118 5.820976 25 C 10.438116 9.058354 7.015927 6.189060 7.095752 26 C 11.547164 10.028674 8.141117 7.332877 8.313044 27 C 12.814223 11.352948 9.377247 8.592622 9.509349 28 C 13.085356 11.798692 9.638091 8.874909 9.660859 29 C 12.123215 10.991889 8.712962 7.960787 8.640192 30 C 10.779284 9.620434 7.370413 6.585300 7.308184 31 C 14.460367 13.208555 11.012251 10.271299 11.016275 32 H 1.080997 3.137628 4.469144 5.330338 5.009299 33 H 3.154509 1.079583 2.867931 3.404940 4.206332 34 H 4.528976 3.760572 3.827135 2.801388 2.177861 35 H 6.136029 6.756305 6.226997 5.477568 3.900025 36 H 6.017136 5.296423 2.920634 2.195716 2.692938 37 H 9.696201 7.921449 6.567137 5.717188 6.871532 38 H 11.517232 9.861928 8.186221 7.383494 8.454173 39 H 13.678738 12.135401 10.257964 9.482088 10.442593 40 H 12.514028 11.532335 9.162610 8.449322 9.005967 41 H 10.079221 9.081304 6.735010 5.969135 6.568124 42 H 3.750533 3.346200 1.087311 2.180683 2.842721 43 H 4.115241 2.786731 1.092719 2.158495 3.511329 16 17 18 19 20 16 C 0.000000 17 C 1.390573 0.000000 18 C 2.439445 1.401207 0.000000 19 C 2.768540 2.373410 1.377684 0.000000 20 C 2.404611 2.747181 2.400468 1.366508 0.000000 21 C 3.582538 4.725345 5.032815 4.294420 3.021474 22 C 4.547296 5.726823 6.151260 5.520117 4.325002 23 C 6.514673 7.714131 8.315139 7.844002 6.716536 24 C 6.618641 7.714980 8.086845 7.451212 6.355685 25 C 7.926915 8.935760 9.186200 8.489993 7.467001 26 C 9.056300 10.099955 10.442454 9.813809 8.784807 27 C 10.283865 11.266015 11.517124 10.845142 9.869032 28 C 10.522488 11.405492 11.486292 10.722979 9.822999 29 C 9.573158 10.393654 10.361269 9.529254 8.667689 30 C 8.244655 9.121708 9.158406 8.344280 7.416896 31 C 11.884841 12.720627 12.739572 11.957219 11.107458 32 H 5.070497 5.331929 5.603144 5.495209 5.191859 33 H 4.324630 5.474466 6.394690 6.266435 5.289739 34 H 1.082353 2.131360 3.404131 3.849487 3.402489 35 H 3.408055 2.151908 1.088027 2.175891 3.399838 36 H 3.973955 4.900359 4.899368 3.932133 2.711419 37 H 7.373063 8.577279 9.255950 8.854647 7.744286 38 H 9.101354 10.211279 10.691274 10.149613 9.082575 39 H 11.166451 12.172032 12.483005 11.852529 10.866832 40 H 9.984530 10.709041 10.536800 9.643027 8.868070 41 H 7.575311 8.385772 8.310394 7.425382 6.533493 42 H 4.068323 5.034670 5.133079 4.201036 2.948713 43 H 4.472727 5.716272 6.193634 5.507573 4.201436 21 22 23 24 25 21 C 0.000000 22 C 1.386747 0.000000 23 C 3.820372 2.448478 0.000000 24 C 3.550374 2.239785 1.399623 0.000000 25 C 4.826978 3.621417 2.557066 1.476369 0.000000 26 C 6.053444 4.755458 3.029145 2.516790 1.405269 27 C 7.251865 6.013585 4.416689 3.789473 2.429221 28 C 7.445486 6.358427 5.234306 4.283830 2.807649 29 C 6.491464 5.565490 4.980853 3.770351 2.428804 30 C 5.123161 4.177880 3.802432 2.488872 1.405659 31 C 8.827361 7.775088 6.642074 5.716824 4.240659 32 H 6.659687 7.863672 9.916916 10.074228 11.418771 33 H 4.679611 5.297095 6.645250 7.243674 8.692053 34 H 3.901459 4.645348 6.320202 6.651502 8.025978 35 H 6.062785 7.140906 9.253795 8.992642 10.030865 36 H 1.083654 2.089102 4.481934 3.887233 4.941347 37 H 4.866444 3.510499 1.080298 2.233609 2.943536 38 H 6.239832 4.873320 2.723263 2.752123 2.168489 39 H 8.188575 6.903937 5.070790 4.664745 3.412099 40 H 6.967585 6.203165 5.925404 4.637667 3.411926 41 H 4.487974 3.783253 4.075217 2.677393 2.150602 42 H 2.714139 3.905778 6.133033 5.935982 7.128693 43 H 2.766102 3.472201 5.220800 5.382304 6.696251 26 27 28 29 30 26 C 0.000000 27 C 1.388558 0.000000 28 C 2.417663 1.405107 0.000000 29 C 2.794810 2.431444 1.405356 0.000000 30 C 2.420571 2.795565 2.418035 1.388196 0.000000 31 C 3.727307 2.458135 1.433011 2.460428 3.728823 32 H 12.558513 13.809453 14.032968 13.028062 11.698330 33 H 9.549746 10.902710 11.464292 10.766850 9.395573 34 H 9.042387 10.325937 10.704613 9.867275 8.517732 35 H 11.283353 12.312384 12.228273 11.086696 9.938249 36 H 6.275815 7.347415 7.335325 6.234221 4.933606 37 H 2.894701 4.231370 5.283722 5.315791 4.323264 38 H 1.084218 2.131688 3.392222 3.878903 3.410768 39 H 2.150066 1.084038 2.159791 3.413092 3.879591 40 H 3.878971 3.412992 2.159830 1.084172 2.149739 41 H 3.398928 3.878700 3.402874 2.148318 1.083189 42 H 8.338681 9.488571 9.598376 8.571496 7.283792 43 H 7.714120 8.964125 9.321726 8.503226 7.176464 31 32 33 34 35 31 C 0.000000 32 H 15.394120 0.000000 33 H 12.885297 4.168420 0.000000 34 H 12.094549 5.265533 3.850949 0.000000 35 H 13.438385 6.258841 7.380002 4.275608 0.000000 36 H 8.654279 6.857492 5.466019 4.529531 5.874958 37 H 6.619151 10.754598 7.256728 7.071781 10.179607 38 H 4.587927 12.557554 9.279968 8.958994 11.560914 39 H 2.678073 14.692567 11.619985 11.141272 13.279749 40 H 2.681270 13.369455 11.394193 10.378953 11.204398 41 H 4.605875 10.953511 8.967241 7.961071 9.076707 42 H 10.922711 4.592468 3.848749 4.525428 6.168632 43 H 10.697898 5.140787 2.791159 4.516228 7.275214 36 37 38 39 40 36 H 0.000000 37 H 5.559506 0.000000 38 H 6.634058 2.224042 0.000000 39 H 8.349686 4.674515 2.454478 0.000000 40 H 6.552922 6.340105 4.963030 4.307553 0.000000 41 H 4.120622 4.805553 4.304282 4.962735 2.480890 42 H 2.704989 7.108243 8.513524 10.422178 8.904933 43 H 3.319940 6.054573 7.680230 9.787914 9.031068 41 42 43 41 H 0.000000 42 H 6.542666 0.000000 43 H 6.661628 1.781643 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3108099 0.0577075 0.0545770 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0351101687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.024864 -0.009050 0.004893 Rot= 1.000000 0.000111 -0.000044 -0.000982 Ang= 0.11 deg. B after Tr= 0.021298 -0.015583 0.008510 Rot= 1.000000 0.000416 -0.000219 -0.000739 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3023 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2151 407. Error on total polarization charges = 0.00507 SCF Done: E(RB3LYP) = -1754.73574404 A.U. after 12 cycles NFock= 12 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 -0.000410479 -0.000084525 -0.000014590 2 9 0.000027265 0.000116914 0.000078745 3 9 0.000267489 -0.000330567 0.000407840 4 8 0.000948086 -0.000091946 -0.000272583 5 1 -0.000869508 -0.000039246 -0.000175340 6 7 -0.000193913 0.000360005 0.000153724 7 7 -0.000195861 -0.000333884 -0.000140942 8 7 -0.000022960 0.000179949 0.000518800 9 7 -0.000159615 -0.000177371 0.000316165 10 7 0.000040816 0.000010428 -0.000119630 11 6 0.000305493 0.000026321 -0.000346923 12 6 0.000083674 -0.000019496 -0.000028510 13 6 -0.000235348 -0.000013848 -0.000266381 14 6 -0.000107183 0.000110923 -0.000233576 15 6 0.000316311 0.000276053 0.000428674 16 6 -0.000218904 -0.000049746 0.000121299 17 6 -0.000063898 0.000118620 -0.000112169 18 6 0.000037164 -0.000281524 -0.000030814 19 6 -0.000093471 -0.000009898 0.000020799 20 6 0.000084068 -0.000440328 -0.000271100 21 6 0.000052748 0.000249148 0.000179042 22 6 0.000375025 0.000035193 -0.000155579 23 6 0.000435554 -0.000007782 0.000166654 24 6 -0.000320563 0.000237190 -0.000144779 25 6 0.000006576 -0.000090906 -0.000068158 26 6 -0.000015801 0.000256527 -0.000013329 27 6 0.000024021 0.000166548 -0.000169143 28 6 -0.000021259 0.000104108 0.000085112 29 6 0.000035382 -0.000285272 0.000003470 30 6 0.000016710 -0.000091712 0.000000695 31 6 -0.000076258 -0.000040999 0.000235064 32 1 0.000039824 0.000050040 -0.000145345 33 1 -0.000036546 -0.000151813 0.000040182 34 1 0.000057129 -0.000073471 -0.000137840 35 1 -0.000054332 0.000044239 -0.000061290 36 1 -0.000050998 0.000202472 -0.000103636 37 1 -0.000009432 -0.000058491 0.000144534 38 1 0.000040132 -0.000163337 -0.000056572 39 1 -0.000026809 -0.000039133 0.000132642 40 1 -0.000027026 0.000108478 0.000066540 41 1 0.000028706 0.000021373 -0.000127608 42 1 -0.000030061 0.000295076 -0.000075842 43 1 0.000018053 -0.000094311 0.000171695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948086 RMS 0.000211153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086370 RMS 0.000211095 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= -6.98D-05 DEPred=-1.51D-04 R= 4.63D-01 Trust test= 4.63D-01 RLast= 9.35D-02 DXMaxT set to 1.53D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00885 0.01021 0.01077 0.01079 Eigenvalues --- 0.01352 0.01430 0.01489 0.01578 0.01609 Eigenvalues --- 0.01649 0.01671 0.01732 0.01760 0.01892 Eigenvalues --- 0.01968 0.02020 0.02021 0.02071 0.02085 Eigenvalues --- 0.02093 0.02129 0.02130 0.02138 0.02156 Eigenvalues --- 0.02162 0.02166 0.02169 0.02181 0.02235 Eigenvalues --- 0.02245 0.02263 0.02399 0.02411 0.02449 Eigenvalues --- 0.02492 0.03284 0.04274 0.05473 0.06490 Eigenvalues --- 0.07186 0.07730 0.09513 0.12743 0.13864 Eigenvalues --- 0.15974 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16146 Eigenvalues --- 0.16488 0.17457 0.19674 0.22003 0.22173 Eigenvalues --- 0.22330 0.22981 0.23473 0.23609 0.23655 Eigenvalues --- 0.23845 0.24097 0.24696 0.24958 0.24972 Eigenvalues --- 0.24991 0.24998 0.24999 0.25000 0.25234 Eigenvalues --- 0.25725 0.26072 0.26509 0.27325 0.33219 Eigenvalues --- 0.34339 0.34506 0.34750 0.34998 0.35010 Eigenvalues --- 0.35279 0.35365 0.35393 0.35465 0.35570 Eigenvalues --- 0.35657 0.35812 0.35898 0.35990 0.36985 Eigenvalues --- 0.38587 0.40555 0.40895 0.41144 0.41876 Eigenvalues --- 0.43182 0.43509 0.43949 0.44777 0.44831 Eigenvalues --- 0.45412 0.46081 0.46123 0.46595 0.47689 Eigenvalues --- 0.47862 0.48186 0.50206 0.50505 0.51092 Eigenvalues --- 0.52438 0.52980 0.54226 0.54706 0.55610 Eigenvalues --- 0.58514 0.62074 1.25616 RFO step: Lambda=-2.64162582D-05 EMin= 2.31962790D-03 Quartic linear search produced a step of -0.22694. Iteration 1 RMS(Cart)= 0.00848945 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38891 0.00017 0.00071 -0.00075 -0.00003 3.38887 R2 3.22336 0.00020 0.00086 -0.00086 0.00000 3.22336 R3 2.55419 -0.00013 -0.00057 0.00072 0.00015 2.55434 R4 2.59465 0.00025 -0.00104 0.00202 0.00098 2.59563 R5 1.82910 0.00086 0.00049 0.00055 0.00105 1.83015 R6 2.68604 0.00015 0.00088 -0.00133 -0.00044 2.68560 R7 2.58015 -0.00016 0.00001 -0.00027 -0.00026 2.57989 R8 2.49839 0.00012 -0.00011 0.00011 -0.00001 2.49838 R9 2.57668 0.00021 0.00039 -0.00052 -0.00012 2.57656 R10 2.50135 0.00006 -0.00011 0.00024 0.00013 2.50148 R11 2.55885 0.00006 0.00019 -0.00007 0.00011 2.55896 R12 2.73668 -0.00008 -0.00029 0.00027 -0.00002 2.73667 R13 2.53721 0.00022 -0.00039 0.00094 0.00055 2.53776 R14 2.54949 -0.00021 0.00030 -0.00077 -0.00047 2.54902 R15 2.19885 -0.00011 -0.00002 -0.00004 -0.00006 2.19879 R16 2.04279 0.00016 0.00012 0.00011 0.00023 2.04302 R17 2.04012 0.00015 0.00012 0.00015 0.00026 2.04038 R18 2.94444 -0.00019 -0.00039 0.00030 -0.00009 2.94435 R19 2.05472 0.00027 0.00020 0.00016 0.00037 2.05509 R20 2.06494 0.00017 0.00014 0.00022 0.00037 2.06531 R21 2.98185 -0.00081 -0.00025 -0.00169 -0.00194 2.97991 R22 2.80137 0.00046 0.00002 0.00087 0.00088 2.80225 R23 2.64785 0.00016 -0.00003 0.00037 0.00034 2.64819 R24 2.64429 -0.00089 -0.00010 -0.00118 -0.00128 2.64302 R25 2.62780 0.00010 0.00011 -0.00000 0.00011 2.62791 R26 2.04535 0.00008 0.00008 0.00006 0.00014 2.04549 R27 2.64790 -0.00013 0.00039 -0.00093 -0.00053 2.64737 R28 2.60345 0.00012 -0.00075 0.00136 0.00061 2.60405 R29 2.05607 0.00009 0.00001 0.00020 0.00021 2.05629 R30 2.58233 0.00005 -0.00035 0.00060 0.00025 2.58258 R31 2.62057 0.00030 0.00028 -0.00001 0.00027 2.62084 R32 2.04781 0.00019 0.00009 0.00025 0.00033 2.04814 R33 2.64490 0.00001 -0.00053 0.00086 0.00033 2.64523 R34 2.04147 0.00013 0.00006 0.00020 0.00027 2.04173 R35 2.78993 -0.00005 -0.00001 -0.00007 -0.00008 2.78985 R36 2.65557 -0.00007 -0.00003 -0.00009 -0.00011 2.65546 R37 2.65631 -0.00008 0.00007 -0.00031 -0.00023 2.65608 R38 2.62399 0.00010 -0.00009 0.00036 0.00027 2.62427 R39 2.04887 0.00017 0.00014 0.00019 0.00033 2.04920 R40 2.65527 -0.00006 0.00006 -0.00024 -0.00018 2.65509 R41 2.04853 0.00013 0.00010 0.00015 0.00025 2.04878 R42 2.65574 -0.00004 0.00000 -0.00009 -0.00008 2.65566 R43 2.70800 0.00010 -0.00005 0.00032 0.00027 2.70826 R44 2.62331 0.00013 -0.00006 0.00038 0.00032 2.62363 R45 2.04879 0.00012 0.00011 0.00010 0.00021 2.04900 R46 2.04693 0.00012 0.00005 0.00021 0.00026 2.04719 A1 1.54946 0.00009 -0.00021 0.00067 0.00045 1.54991 A2 1.90179 -0.00021 -0.00071 0.00003 -0.00068 1.90110 A3 1.78775 0.00033 0.00065 -0.00062 0.00003 1.78778 A4 1.78309 0.00035 0.00069 -0.00059 0.00009 1.78318 A5 1.91157 -0.00025 -0.00048 0.00034 -0.00014 1.91143 A6 2.10892 0.00013 -0.00002 0.00013 0.00011 2.10903 A7 2.26237 0.00012 0.00049 -0.00046 0.00002 2.26239 A8 1.96572 0.00025 0.00008 0.00060 0.00068 1.96640 A9 2.01402 -0.00036 -0.00075 0.00072 -0.00003 2.01399 A10 2.14886 0.00016 0.00030 -0.00031 -0.00001 2.14884 A11 2.12028 0.00020 0.00046 -0.00039 0.00006 2.12034 A12 1.92833 -0.00006 -0.00010 0.00015 0.00005 1.92838 A13 2.21389 -0.00001 0.00008 -0.00044 -0.00036 2.21353 A14 2.14096 0.00007 0.00002 0.00029 0.00031 2.14127 A15 1.97276 0.00012 0.00017 0.00016 0.00033 1.97309 A16 1.87498 -0.00007 -0.00005 -0.00068 -0.00073 1.87425 A17 1.90663 0.00004 0.00035 -0.00001 0.00034 1.90696 A18 1.91562 -0.00008 -0.00006 -0.00055 -0.00061 1.91501 A19 1.88034 -0.00007 -0.00030 0.00042 0.00012 1.88046 A20 1.91326 0.00007 -0.00010 0.00068 0.00058 1.91385 A21 1.83088 0.00004 0.00004 0.00094 0.00097 1.83185 A22 1.94486 0.00001 -0.00004 0.00041 0.00038 1.94524 A23 1.95188 0.00041 0.00073 0.00203 0.00275 1.95463 A24 1.93300 -0.00014 -0.00071 -0.00059 -0.00130 1.93169 A25 1.93938 -0.00010 0.00024 -0.00102 -0.00078 1.93860 A26 1.86542 -0.00021 -0.00026 -0.00173 -0.00199 1.86342 A27 2.09518 0.00084 0.00051 0.00146 0.00197 2.09715 A28 2.12144 -0.00109 -0.00109 -0.00104 -0.00214 2.11931 A29 2.06523 0.00025 0.00054 -0.00038 0.00016 2.06539 A30 2.08323 -0.00022 0.00021 -0.00087 -0.00066 2.08257 A31 2.12968 0.00018 -0.00015 0.00089 0.00074 2.13042 A32 2.06866 0.00004 -0.00013 -0.00006 -0.00019 2.06847 A33 2.06676 0.00008 0.00022 -0.00013 0.00009 2.06685 A34 2.08886 -0.00007 0.00013 -0.00052 -0.00039 2.08847 A35 2.12590 -0.00001 -0.00032 0.00058 0.00026 2.12615 A36 2.04753 0.00002 -0.00088 0.00154 0.00065 2.04819 A37 2.07893 -0.00001 0.00052 -0.00094 -0.00042 2.07851 A38 2.15469 -0.00001 0.00036 -0.00064 -0.00029 2.15441 A39 2.12981 -0.00012 0.00202 -0.00351 -0.00149 2.12832 A40 2.06665 -0.00073 0.00032 -0.00226 -0.00194 2.06471 A41 2.10473 0.00064 0.00131 -0.00033 0.00097 2.10570 A42 2.11073 0.00009 -0.00162 0.00272 0.00110 2.11183 A43 2.23844 0.00082 0.00061 0.00127 0.00188 2.24033 A44 2.03878 -0.00052 -0.00011 -0.00147 -0.00158 2.03720 A45 2.00595 -0.00030 -0.00050 0.00019 -0.00031 2.00564 A46 1.95996 -0.00028 -0.00002 -0.00074 -0.00076 1.95920 A47 2.19126 0.00060 0.00022 0.00114 0.00136 2.19262 A48 2.13099 -0.00032 -0.00020 -0.00029 -0.00049 2.13050 A49 1.94951 -0.00007 -0.00005 -0.00012 -0.00018 1.94933 A50 2.09913 0.00012 0.00014 0.00026 0.00040 2.09953 A51 2.23455 -0.00005 -0.00010 -0.00015 -0.00026 2.23429 A52 2.00004 0.00000 0.00020 -0.00037 -0.00018 1.99987 A53 2.09266 -0.00006 -0.00032 0.00036 0.00004 2.09269 A54 2.19042 0.00006 0.00013 0.00004 0.00017 2.19059 A55 2.12390 0.00013 0.00008 0.00037 0.00045 2.12434 A56 2.08432 -0.00006 0.00004 -0.00028 -0.00023 2.08408 A57 2.07497 -0.00007 -0.00012 -0.00009 -0.00021 2.07476 A58 2.10834 0.00005 0.00008 0.00004 0.00012 2.10846 A59 2.10520 -0.00006 -0.00014 -0.00008 -0.00022 2.10498 A60 2.06963 0.00002 0.00005 0.00004 0.00010 2.06973 A61 2.09191 0.00007 0.00010 0.00011 0.00021 2.09212 A62 2.09989 0.00002 0.00001 0.00018 0.00019 2.10008 A63 2.09138 -0.00010 -0.00011 -0.00028 -0.00040 2.09098 A64 2.09086 -0.00015 -0.00022 -0.00022 -0.00043 2.09042 A65 2.09470 0.00004 0.00007 0.00007 0.00014 2.09484 A66 2.09763 0.00011 0.00014 0.00015 0.00030 2.09792 A67 2.09258 0.00010 0.00016 0.00015 0.00031 2.09289 A68 2.09090 -0.00010 -0.00015 -0.00025 -0.00041 2.09049 A69 2.09970 0.00000 -0.00001 0.00010 0.00009 2.09980 A70 2.10770 -0.00000 -0.00000 0.00001 0.00000 2.10770 A71 2.07678 -0.00007 -0.00014 -0.00015 -0.00029 2.07649 A72 2.09870 0.00007 0.00014 0.00015 0.00029 2.09899 A73 3.13899 0.00012 0.00046 0.00373 0.00419 3.14318 A74 3.14109 0.00002 0.00011 0.00061 0.00072 3.14181 D1 0.00010 -0.00022 -0.00208 -0.00555 -0.00762 -0.00752 D2 3.09488 -0.00015 -0.00211 -0.00291 -0.00502 3.08986 D3 -0.00721 0.00024 0.00228 0.00586 0.00814 0.00093 D4 3.13097 0.00007 0.00054 0.00205 0.00259 3.13356 D5 -2.92908 0.00019 0.00078 0.00406 0.00484 -2.92424 D6 -0.83658 0.00005 -0.00007 0.00414 0.00407 -0.83251 D7 1.25014 0.00006 0.00007 0.00360 0.00366 1.25380 D8 0.00416 -0.00010 -0.00051 -0.00178 -0.00228 0.00188 D9 3.13740 -0.00000 -0.00009 0.00029 0.00020 3.13760 D10 -0.00517 0.00005 0.00019 0.00074 0.00093 -0.00424 D11 3.13462 0.00002 -0.00001 0.00024 0.00023 3.13485 D12 -0.00195 -0.00007 -0.00043 -0.00141 -0.00184 -0.00380 D13 -3.11859 -0.00005 0.00006 -0.00148 -0.00142 -3.12001 D14 -0.00141 0.00011 0.00059 0.00200 0.00259 0.00118 D15 -3.13480 0.00001 0.00018 -0.00002 0.00016 -3.13464 D16 0.00476 0.00001 0.00015 0.00043 0.00058 0.00534 D17 -3.13512 0.00004 0.00034 0.00090 0.00124 -3.13388 D18 3.11852 -0.00001 -0.00041 0.00052 0.00011 3.11864 D19 -0.02135 0.00002 -0.00022 0.00099 0.00077 -0.02058 D20 1.80097 -0.00005 -0.00048 -0.00084 -0.00131 1.79966 D21 -0.31484 0.00002 -0.00047 0.00022 -0.00025 -0.31509 D22 -2.38900 -0.00004 -0.00051 -0.00021 -0.00071 -2.38971 D23 -1.31008 -0.00003 0.00015 -0.00094 -0.00080 -1.31087 D24 2.85729 0.00005 0.00015 0.00011 0.00027 2.85756 D25 0.78314 -0.00001 0.00011 -0.00031 -0.00020 0.78294 D26 0.00736 0.00014 0.00127 0.00366 0.00494 0.01230 D27 -3.08927 0.00004 0.00130 0.00108 0.00238 -3.08689 D28 -0.01328 0.00005 0.00050 0.00090 0.00140 -0.01188 D29 3.14014 -0.00003 -0.00036 -0.00117 -0.00152 3.13862 D30 1.12707 -0.00014 -0.00142 -0.00213 -0.00355 1.12353 D31 -0.97332 -0.00009 -0.00102 -0.00287 -0.00388 -0.97720 D32 -3.04389 0.00032 -0.00039 0.00033 -0.00006 -3.04395 D33 -3.06345 -0.00020 -0.00142 -0.00326 -0.00468 -3.06814 D34 1.11934 -0.00016 -0.00102 -0.00400 -0.00502 1.11432 D35 -0.95123 0.00026 -0.00039 -0.00081 -0.00120 -0.95243 D36 -0.98115 -0.00021 -0.00175 -0.00250 -0.00426 -0.98540 D37 -3.08154 -0.00017 -0.00135 -0.00325 -0.00460 -3.08613 D38 1.13108 0.00025 -0.00072 -0.00005 -0.00077 1.13030 D39 -0.05639 0.00017 0.00772 -0.00092 0.00680 -0.04959 D40 -3.14158 0.00019 0.00853 -0.00165 0.00688 -3.13470 D41 1.97465 0.00013 0.00729 0.00013 0.00742 1.98207 D42 -1.11054 0.00015 0.00810 -0.00060 0.00750 -1.10303 D43 -2.19367 -0.00020 0.00701 -0.00253 0.00448 -2.18919 D44 1.00433 -0.00018 0.00782 -0.00326 0.00456 1.00889 D45 0.12600 0.00008 0.00177 -0.00022 0.00156 0.12756 D46 -3.01082 0.00010 0.00165 0.00141 0.00306 -3.00776 D47 -1.91350 -0.00017 0.00111 -0.00202 -0.00091 -1.91441 D48 1.23287 -0.00015 0.00098 -0.00039 0.00059 1.23346 D49 2.25888 0.00020 0.00200 0.00038 0.00238 2.26126 D50 -0.87794 0.00022 0.00188 0.00201 0.00389 -0.87406 D51 -3.10789 0.00005 0.00017 0.00071 0.00088 -3.10702 D52 -0.02838 -0.00002 -0.00101 -0.00009 -0.00110 -0.02948 D53 -0.02091 -0.00001 -0.00068 0.00140 0.00072 -0.02019 D54 3.05861 -0.00008 -0.00185 0.00059 -0.00126 3.05735 D55 0.06064 -0.00007 -0.00021 -0.00291 -0.00312 0.05751 D56 -3.13046 0.00003 -0.00001 -0.00003 -0.00004 -3.13050 D57 -3.02549 -0.00007 0.00059 -0.00369 -0.00310 -3.02859 D58 0.06660 0.00003 0.00079 -0.00081 -0.00002 0.06658 D59 -3.13553 0.00000 -0.00034 0.00086 0.00052 -3.13501 D60 -0.05609 0.00000 0.00007 -0.00052 -0.00044 -0.05654 D61 0.06597 0.00007 0.00079 0.00160 0.00240 0.06836 D62 -3.13778 0.00007 0.00120 0.00023 0.00143 -3.13635 D63 -3.11832 -0.00000 0.00073 -0.00216 -0.00143 -3.11975 D64 0.08936 -0.00000 0.00082 -0.00143 -0.00061 0.08875 D65 0.08619 -0.00001 0.00031 -0.00078 -0.00047 0.08572 D66 -2.98931 -0.00000 0.00040 -0.00005 0.00035 -2.98896 D67 -0.03992 0.00002 -0.00018 0.00136 0.00118 -0.03874 D68 3.03246 0.00001 -0.00027 0.00059 0.00032 3.03278 D69 3.05503 0.00003 -0.00019 0.00230 0.00211 3.05714 D70 -0.03598 -0.00003 -0.00037 -0.00059 -0.00096 -0.03693 D71 0.06586 -0.00001 -0.00014 0.00001 -0.00012 0.06574 D72 -3.12686 0.00007 -0.00017 0.00289 0.00272 -3.12414 D73 -3.08043 -0.00003 -0.00001 -0.00159 -0.00161 -3.08204 D74 0.01003 0.00005 -0.00005 0.00128 0.00124 0.01127 D75 0.01328 -0.00022 -0.00213 -0.00525 -0.00739 0.00590 D76 -3.14090 -0.00014 -0.00122 -0.00305 -0.00428 3.13801 D77 -3.12457 -0.00003 -0.00022 -0.00108 -0.00130 -3.12587 D78 0.00443 0.00005 0.00069 0.00112 0.00181 0.00624 D79 -3.08087 0.00005 0.00067 0.00110 0.00178 -3.07910 D80 0.06050 0.00004 0.00063 0.00088 0.00151 0.06200 D81 0.07392 -0.00004 -0.00029 -0.00120 -0.00148 0.07244 D82 -3.06789 -0.00005 -0.00033 -0.00142 -0.00176 -3.06965 D83 -3.13914 -0.00000 -0.00000 -0.00006 -0.00007 -3.13921 D84 0.00809 0.00000 0.00006 -0.00005 0.00001 0.00810 D85 0.00267 0.00001 0.00004 0.00016 0.00021 0.00287 D86 -3.13328 0.00001 0.00010 0.00017 0.00028 -3.13300 D87 3.13936 0.00000 0.00002 0.00007 0.00009 3.13946 D88 -0.00140 0.00000 -0.00002 0.00016 0.00014 -0.00125 D89 -0.00244 -0.00000 -0.00002 -0.00015 -0.00017 -0.00261 D90 3.13998 -0.00000 -0.00006 -0.00006 -0.00012 3.13986 D91 -0.00101 -0.00000 -0.00003 -0.00006 -0.00008 -0.00109 D92 -3.14060 -0.00000 0.00000 -0.00003 -0.00002 -3.14063 D93 3.13505 -0.00001 -0.00008 -0.00007 -0.00015 3.13490 D94 -0.00454 -0.00000 -0.00006 -0.00004 -0.00010 -0.00464 D95 -0.00091 -0.00000 -0.00002 -0.00006 -0.00008 -0.00099 D96 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D97 3.13869 -0.00000 -0.00004 -0.00009 -0.00014 3.13856 D98 -0.00198 -0.00000 -0.00003 -0.00003 -0.00006 -0.00203 D99 0.00113 0.00000 0.00004 0.00008 0.00011 0.00124 D100 -3.14097 0.00000 0.00001 0.00003 0.00004 -3.14092 D101 -3.14139 0.00000 0.00003 0.00001 0.00003 -3.14135 D102 -0.00030 -0.00000 -0.00000 -0.00003 -0.00004 -0.00033 D103 0.00057 -0.00000 -0.00002 0.00003 0.00001 0.00058 D104 3.14131 -0.00000 0.00002 -0.00006 -0.00004 3.14128 D105 -3.14052 0.00000 0.00001 0.00007 0.00008 -3.14044 D106 0.00023 0.00000 0.00005 -0.00002 0.00004 0.00026 Item Value Threshold Converged? Maximum Force 0.001086 0.000002 NO RMS Force 0.000211 0.000001 NO Maximum Displacement 0.027866 0.000006 NO RMS Displacement 0.008487 0.000004 NO Predicted change in Energy=-1.947688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175990 5.321628 7.731714 2 9 0 -0.338501 7.444138 1.377241 3 9 0 2.914422 10.185813 4.811354 4 8 0 2.680816 5.923517 5.013124 5 1 0 1.729829 5.741348 4.993728 6 7 0 5.233797 6.058892 1.636558 7 7 0 4.968235 8.136423 2.519373 8 7 0 4.759985 7.179555 3.468083 9 7 0 1.862857 7.706801 8.759523 10 7 0 -0.066269 9.179577 15.990200 11 6 0 5.247987 7.410963 1.448065 12 6 0 4.920081 5.953232 2.916532 13 6 0 4.392720 7.543014 4.820948 14 6 0 2.879243 7.326596 5.121237 15 6 0 1.987981 8.116470 4.087621 16 6 0 1.183949 7.420465 3.174979 17 6 0 0.436670 8.133492 2.243840 18 6 0 0.411710 9.534155 2.233311 19 6 0 1.240224 10.188836 3.118667 20 6 0 2.025963 9.512366 4.009013 21 6 0 2.524834 7.835395 6.468262 22 6 0 2.182491 7.110065 7.599703 23 6 0 1.747431 5.480210 9.375097 24 6 0 1.627830 6.823207 9.751244 25 6 0 1.266300 7.307576 11.098172 26 6 0 1.085862 6.425143 12.176766 27 6 0 0.743067 6.901214 13.435474 28 6 0 0.574452 8.281044 13.639674 29 6 0 0.755032 9.172232 12.568191 30 6 0 1.097393 8.686204 11.313551 31 6 0 0.220717 8.775994 14.937294 32 1 0 5.475577 7.872478 0.497263 33 1 0 4.796874 5.040120 3.479423 34 1 0 1.168336 6.339039 3.131127 35 1 0 -0.294929 10.045805 1.582984 36 1 0 2.524124 8.911411 6.598175 37 1 0 1.594966 4.602040 9.985769 38 1 0 1.216907 5.356917 12.044024 39 1 0 0.606648 6.213454 14.262395 40 1 0 0.625533 10.237150 12.725852 41 1 0 1.237702 9.368086 10.483524 42 1 0 4.647426 8.591577 4.956247 43 1 0 4.962736 6.932353 5.525671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155909 0.000000 3 F 5.721370 5.467305 0.000000 4 O 2.829814 4.964697 4.273459 0.000000 5 H 2.805671 4.500718 4.603236 0.968472 0.000000 6 N 6.858911 5.747753 5.700027 4.235238 4.863046 7 N 6.548908 5.472218 3.697475 4.043270 4.727164 8 N 5.320476 5.516900 3.774661 2.878841 3.684817 9 N 2.616007 7.707987 4.779051 4.229026 4.249931 10 N 9.386910 14.718166 11.613079 11.774743 11.660607 11 C 7.299776 5.587036 4.945405 4.638158 5.266571 12 C 5.578076 5.678460 5.052500 3.067718 3.812787 13 C 4.280305 5.852636 3.028175 2.364385 3.219758 14 C 3.365865 4.938137 2.876176 1.421158 1.962248 15 C 4.596292 3.634654 2.379971 2.479036 2.555166 16 C 5.114009 2.355902 3.649577 2.803612 2.534811 17 C 6.406916 1.351700 4.116237 4.193938 3.867363 18 C 7.147762 2.379883 3.651649 5.090473 4.872651 19 C 6.770936 3.613628 2.380785 4.884386 4.851362 20 C 5.607432 4.098108 1.373550 3.783769 3.908700 21 C 2.834965 5.854081 2.901997 2.407702 2.681662 22 C 1.793314 6.722056 4.215547 2.889051 2.978153 23 C 1.705731 8.495518 6.658251 4.482693 4.389179 24 C 2.575601 8.624148 6.112687 4.936395 4.880039 25 C 4.013050 9.853453 7.108068 6.398772 6.319190 26 C 4.707931 10.940608 8.469685 7.356172 7.244191 27 C 6.089436 12.118809 9.480444 8.697513 8.577998 28 C 6.799048 12.324819 9.329675 9.187604 9.085006 29 C 6.343326 11.376268 8.115345 8.446409 8.372196 30 C 5.031232 10.116065 6.915850 7.059394 7.000879 31 C 8.226550 13.636774 10.572525 10.614982 10.505284 32 H 8.350532 5.895875 5.524710 5.657043 6.228205 33 H 5.003025 6.047359 5.638779 2.758683 3.491648 34 H 4.818287 2.562795 4.546389 2.449932 2.035139 35 H 8.138192 2.610153 4.554329 6.133040 5.853304 36 H 3.780562 6.132346 2.229161 3.385919 3.640667 37 H 2.436424 9.269443 7.726193 5.258571 5.122176 38 H 4.417817 10.979802 8.860661 7.204000 7.079375 39 H 6.775543 12.978255 10.508455 9.483420 9.348401 40 H 7.176885 11.726945 8.238988 9.072915 9.012072 41 H 4.982636 9.439829 5.971061 6.623662 6.597975 42 H 4.950130 6.243827 2.359213 3.315017 4.078919 43 H 3.902180 6.750889 3.910350 2.547079 3.486135 6 7 8 9 10 6 N 0.000000 7 N 2.272888 0.000000 8 N 2.198833 1.363457 0.000000 9 N 8.050805 6.983367 6.055632 0.000000 10 N 15.615902 14.418653 13.568206 7.627141 0.000000 11 C 1.365220 1.323727 2.090973 8.062508 15.583420 12 C 1.322087 2.219544 1.354145 6.823648 14.359449 13 C 3.612529 2.445526 1.448181 4.683952 12.137261 14 C 4.392492 3.433570 2.508332 3.796672 11.412446 15 C 4.558142 3.367745 2.990926 4.691498 12.125243 16 C 4.541133 3.906819 3.596106 5.632942 12.995668 17 C 5.261671 4.539934 4.593453 6.683577 13.795276 18 C 5.973784 4.774663 5.096695 6.930837 13.769756 19 C 5.933103 4.297629 4.643983 6.194145 12.976975 20 C 5.276858 3.573403 3.634486 5.084684 12.167046 21 C 5.817199 4.653445 3.798302 2.388436 9.959314 22 C 6.780452 5.884176 4.870173 1.342923 8.929738 23 C 8.507326 8.026829 6.845149 2.312998 7.793228 24 C 8.912648 8.073586 7.029615 1.348883 6.880917 25 C 10.335491 9.380144 8.392883 2.446332 5.404818 26 C 11.332938 10.548295 9.482061 3.731477 4.843199 27 C 12.652690 11.770261 10.749976 4.875184 3.517469 28 C 13.066072 11.957731 11.054104 5.079923 2.596701 29 C 12.216907 10.945443 10.140136 4.228559 3.519195 30 C 10.846971 9.624096 8.788397 2.840462 4.844437 31 C 14.471461 13.309874 12.437699 6.481100 1.163551 32 H 2.155352 2.101426 3.133366 9.019098 16.506109 33 H 2.150570 3.246252 2.139784 6.602961 14.046522 34 H 4.340529 4.247830 3.704045 5.833693 13.226816 35 H 6.816536 5.676571 6.109103 7.850458 14.435044 36 H 6.332206 4.817770 4.218516 2.561208 9.746393 37 H 9.223494 8.922885 7.690329 3.348878 7.730894 38 H 11.177814 10.607408 9.456330 4.089884 5.641947 39 H 13.447905 12.673587 11.606064 5.838643 3.498001 40 H 12.714809 11.289124 10.590036 4.864710 3.500431 41 H 10.256137 8.880403 8.149390 2.474443 5.662098 42 H 4.216475 2.499688 2.054533 4.795995 12.013025 43 H 3.995198 3.238463 2.082279 4.546077 11.825703 11 12 13 14 15 11 C 0.000000 12 C 2.094969 0.000000 13 C 3.482134 2.536201 0.000000 14 C 4.371528 3.303312 1.558084 0.000000 15 C 4.253544 3.827304 2.578641 1.576899 0.000000 16 C 4.415737 4.022220 3.608386 2.582780 1.401359 17 C 4.929916 5.030608 4.758202 3.859619 2.409644 18 C 5.339863 5.797863 5.148685 4.393423 2.816546 19 C 5.154576 5.614494 4.453804 3.858639 2.406806 20 C 4.621232 4.715599 3.184200 2.596675 1.398624 21 C 5.726961 4.679159 2.507614 1.482888 2.456555 22 C 6.879713 5.546598 3.576876 2.583630 3.658607 23 C 8.878037 7.211277 5.656234 4.773412 5.913132 24 C 9.077101 7.636037 5.698294 4.822489 5.820555 25 C 10.439784 9.062207 7.016657 6.190775 7.093868 26 C 11.549898 10.033737 8.142052 7.335484 8.313163 27 C 12.816088 11.357564 9.377736 8.594808 9.508365 28 C 13.085652 11.802075 9.638142 8.876193 9.657477 29 C 12.122125 10.993821 8.712457 7.960890 8.634515 30 C 10.778751 9.622474 7.370207 6.585459 7.302862 31 C 14.460154 13.211765 11.012098 10.272463 11.012429 32 H 1.081119 3.137665 4.469382 5.331048 5.011340 33 H 3.154492 1.079723 2.868363 3.406000 4.209954 34 H 4.541505 3.777630 3.834280 2.804106 2.178523 35 H 6.138772 6.761940 6.222735 5.476194 3.899644 36 H 6.016179 5.295841 2.919367 2.195244 2.687427 37 H 9.701907 7.928192 6.569029 5.721559 6.877051 38 H 11.521418 9.868141 8.187652 7.387014 8.456598 39 H 13.681488 12.140924 10.258801 9.484964 10.442968 40 H 12.511710 11.533337 9.161745 8.448710 8.998477 41 H 10.077313 9.081878 6.734226 5.967953 6.560262 42 H 3.749915 3.345989 1.087505 2.180338 2.837761 43 H 4.115496 2.787132 1.092913 2.158688 3.509883 16 17 18 19 20 16 C 0.000000 17 C 1.390630 0.000000 18 C 2.439422 1.400925 0.000000 19 C 2.769516 2.373913 1.378006 0.000000 20 C 2.404299 2.746449 2.399877 1.366643 0.000000 21 C 3.579923 4.721761 5.028508 4.290536 3.018114 22 C 4.546605 5.725432 6.148988 5.517824 4.323032 23 C 6.521009 7.720934 8.320080 7.846741 6.717940 24 C 6.618233 7.713418 8.083781 7.447736 6.353212 25 C 7.924425 8.931384 9.180074 8.483799 7.462866 26 C 9.057177 10.099650 10.439959 9.810116 8.782194 27 C 10.283081 11.263439 11.512195 10.839379 9.865197 28 C 10.517696 11.397622 11.476145 10.713287 9.816958 29 C 9.564783 10.381356 10.346913 9.516428 8.659704 30 C 8.236864 9.110527 9.145488 8.332732 7.409525 31 C 11.879281 12.711539 12.728020 11.946358 11.100832 32 H 5.078637 5.339404 5.605157 5.493222 5.188589 33 H 4.337275 5.486984 6.401470 6.268108 5.287665 34 H 1.082427 2.131355 3.404016 3.850489 3.402384 35 H 3.407923 2.151490 1.088140 2.176115 3.399517 36 H 3.967022 4.891100 4.888982 3.922651 2.704269 37 H 7.382365 8.587798 9.264258 8.859753 7.747172 38 H 9.106002 10.215760 10.693352 10.149384 9.082056 39 H 11.167853 12.172145 12.480543 11.848535 10.864121 40 H 9.973200 10.692690 10.518239 9.626951 8.858318 41 H 7.563792 8.370082 8.293121 7.410449 6.523914 42 H 4.066952 5.029658 5.122903 4.187716 2.935502 43 H 4.476967 5.718253 6.190384 5.500495 4.193012 21 22 23 24 25 21 C 0.000000 22 C 1.386889 0.000000 23 C 3.821118 2.449026 0.000000 24 C 3.550649 2.240327 1.399797 0.000000 25 C 4.826859 3.621837 2.557292 1.476324 0.000000 26 C 6.053633 4.756177 3.029839 2.517011 1.405209 27 C 7.251857 6.014298 4.417540 3.789781 2.429379 28 C 7.445250 6.359106 5.235185 4.284248 2.808117 29 C 6.490644 5.565612 4.981137 3.770263 2.428845 30 C 5.122332 4.177836 3.802440 2.488558 1.405536 31 C 8.827128 7.775867 6.643123 5.717382 4.241267 32 H 6.660412 7.865770 9.921590 10.076819 11.420000 33 H 4.680693 5.300602 6.652199 7.249688 8.697796 34 H 3.900723 4.646630 6.329305 6.653683 8.026299 35 H 6.058293 7.138423 9.259207 8.989027 10.023679 36 H 1.083831 2.089167 4.481929 3.886616 4.940079 37 H 4.867453 3.511223 1.080439 2.233756 2.943703 38 H 6.240405 4.874205 2.723937 2.752400 2.168444 39 H 8.188934 6.904974 5.071954 4.665308 3.412412 40 H 6.966578 6.203239 5.925765 4.637661 3.412085 41 H 4.486444 3.782553 4.074802 2.676722 2.150421 42 H 2.713559 3.906231 6.133255 5.936084 7.127687 43 H 2.765380 3.473176 5.221588 5.384141 6.697552 26 27 28 29 30 26 C 0.000000 27 C 1.388703 0.000000 28 C 2.417851 1.405012 0.000000 29 C 2.794487 2.431018 1.405312 0.000000 30 C 2.420262 2.795406 2.418362 1.388365 0.000000 31 C 3.727665 2.458275 1.433151 2.460721 3.729362 32 H 12.560859 13.810768 14.032495 13.026135 11.697124 33 H 9.556865 10.909627 11.470097 10.771097 9.399662 34 H 9.046425 10.328430 10.702974 9.861845 8.512713 35 H 11.280248 12.306397 12.216136 11.069792 9.923255 36 H 6.274616 7.345864 7.333573 6.232078 4.931637 37 H 2.895403 4.232303 5.284651 5.316112 4.323306 38 H 1.084390 2.132020 3.392545 3.878751 3.410576 39 H 2.150420 1.084169 2.159571 3.412729 3.879563 40 H 3.878761 3.412601 2.159637 1.084286 2.150042 41 H 3.398682 3.878677 3.403358 2.148759 1.083326 42 H 8.337510 9.486761 9.596221 8.569106 7.281964 43 H 7.715211 8.965019 9.322717 8.504053 7.177494 31 32 33 34 35 31 C 0.000000 32 H 15.392998 0.000000 33 H 12.891112 4.168473 0.000000 34 H 12.092242 5.276457 3.869727 0.000000 35 H 13.424452 6.261061 7.387816 4.275278 0.000000 36 H 8.652452 6.856500 5.466160 4.525007 5.863962 37 H 6.620275 10.760421 7.264755 7.084158 10.188870 38 H 4.588408 12.561529 9.288106 8.966976 11.563074 39 H 2.677880 14.694819 11.627863 11.146139 13.276567 40 H 2.681292 13.366114 11.397616 10.370567 11.182458 41 H 4.606615 10.950883 8.969750 7.952212 9.056924 42 H 10.920214 4.591892 3.849181 4.528693 6.157967 43 H 10.698804 5.141179 2.791986 4.525851 7.271960 36 37 38 39 40 36 H 0.000000 37 H 5.559659 0.000000 38 H 6.633289 2.224676 0.000000 39 H 8.348411 4.675784 2.455044 0.000000 40 H 6.550622 6.340529 4.962991 4.307139 0.000000 41 H 4.118175 4.805267 4.304076 4.962842 2.481544 42 H 2.703079 7.108447 8.512819 10.420545 8.902264 43 H 3.318699 6.055139 7.681287 9.788905 9.031922 41 42 43 41 H 0.000000 42 H 6.540640 0.000000 43 H 6.662505 1.782327 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102049 0.0577404 0.0545851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.9207330819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.012036 0.004978 -0.001845 Rot= 1.000000 -0.000082 0.000037 0.000452 Ang= -0.05 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2868 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2891. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2623 1228. Error on total polarization charges = 0.00507 SCF Done: E(RB3LYP) = -1754.73576107 A.U. after 11 cycles NFock= 11 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 0.000234839 -0.000078356 -0.000142226 2 9 0.000096787 0.000093858 0.000089043 3 9 0.000063114 0.000007955 0.000072612 4 8 0.000305866 -0.000146832 0.000158957 5 1 -0.000292227 -0.000005911 -0.000025886 6 7 0.000034132 0.000283539 0.000225419 7 7 0.000169969 -0.000279981 -0.000129418 8 7 -0.000189129 -0.000036375 0.000448479 9 7 0.000059126 -0.000003501 0.000118880 10 7 0.000000654 -0.000118623 -0.000014443 11 6 -0.000061886 0.000167080 -0.000464649 12 6 0.000007309 -0.000109701 0.000017602 13 6 -0.000025745 -0.000001811 -0.000132997 14 6 0.000092637 0.000166662 -0.000236994 15 6 0.000036553 -0.000076651 0.000162316 16 6 -0.000025798 0.000026305 0.000077016 17 6 -0.000132015 -0.000091840 -0.000051691 18 6 0.000048772 0.000065073 0.000043512 19 6 0.000001691 -0.000131299 -0.000033941 20 6 -0.000093529 0.000041148 -0.000129741 21 6 -0.000111442 0.000036462 0.000180738 22 6 -0.000202433 0.000038780 -0.000068534 23 6 -0.000187999 0.000029284 0.000030398 24 6 0.000140847 0.000044525 -0.000124997 25 6 0.000024304 -0.000083631 -0.000005629 26 6 -0.000031700 0.000090178 0.000058477 27 6 0.000039950 -0.000001014 -0.000159395 28 6 -0.000029792 -0.000061031 0.000115278 29 6 0.000019941 -0.000097963 -0.000065815 30 6 -0.000031404 0.000079337 0.000073681 31 6 0.000015053 0.000224679 -0.000033568 32 1 0.000023708 0.000026181 -0.000062961 33 1 -0.000018184 -0.000045845 0.000023148 34 1 0.000028670 -0.000043283 -0.000097703 35 1 -0.000002154 0.000023668 -0.000018012 36 1 0.000016042 0.000010873 0.000001527 37 1 -0.000023873 -0.000005612 0.000037072 38 1 0.000008750 -0.000059727 -0.000018572 39 1 -0.000005092 -0.000025946 0.000033777 40 1 -0.000007781 0.000044615 0.000017051 41 1 0.000010164 0.000001400 -0.000019916 42 1 -0.000002876 0.000044999 0.000009836 43 1 -0.000003821 -0.000041667 0.000042267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464649 RMS 0.000115287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358872 RMS 0.000073719 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= -1.70D-05 DEPred=-1.95D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 2.5788D-01 8.9070D-02 Trust test= 8.74D-01 RLast= 2.97D-02 DXMaxT set to 1.53D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00865 0.01020 0.01077 0.01079 Eigenvalues --- 0.01324 0.01417 0.01487 0.01553 0.01608 Eigenvalues --- 0.01649 0.01731 0.01756 0.01766 0.01958 Eigenvalues --- 0.02020 0.02021 0.02039 0.02086 0.02093 Eigenvalues --- 0.02098 0.02129 0.02130 0.02133 0.02159 Eigenvalues --- 0.02162 0.02166 0.02174 0.02226 0.02237 Eigenvalues --- 0.02251 0.02298 0.02408 0.02437 0.02449 Eigenvalues --- 0.02623 0.03279 0.04280 0.05464 0.06473 Eigenvalues --- 0.07229 0.08059 0.09509 0.12758 0.13846 Eigenvalues --- 0.15971 0.15974 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16026 Eigenvalues --- 0.16476 0.17140 0.19616 0.22001 0.22103 Eigenvalues --- 0.22954 0.22977 0.23500 0.23618 0.23672 Eigenvalues --- 0.23830 0.23970 0.24837 0.24952 0.24969 Eigenvalues --- 0.24986 0.24995 0.24999 0.25000 0.25354 Eigenvalues --- 0.26012 0.26472 0.26968 0.27899 0.33303 Eigenvalues --- 0.33549 0.34370 0.34440 0.34993 0.35003 Eigenvalues --- 0.35145 0.35346 0.35385 0.35402 0.35543 Eigenvalues --- 0.35616 0.35800 0.35877 0.35932 0.36075 Eigenvalues --- 0.38608 0.40550 0.41044 0.41143 0.41876 Eigenvalues --- 0.43152 0.43244 0.43755 0.44777 0.44836 Eigenvalues --- 0.45290 0.45762 0.46082 0.46173 0.47638 Eigenvalues --- 0.47841 0.48524 0.50201 0.50350 0.51141 Eigenvalues --- 0.52459 0.52887 0.53137 0.54597 0.55210 Eigenvalues --- 0.58343 0.61765 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.20403787D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92605 0.07395 Iteration 1 RMS(Cart)= 0.00275562 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38887 0.00004 0.00000 0.00008 0.00008 3.38895 R2 3.22336 0.00010 -0.00000 0.00016 0.00016 3.22352 R3 2.55434 -0.00016 -0.00001 -0.00013 -0.00014 2.55420 R4 2.59563 0.00009 -0.00007 0.00055 0.00048 2.59611 R5 1.83015 0.00029 -0.00008 0.00073 0.00065 1.83080 R6 2.68560 0.00014 0.00003 0.00005 0.00008 2.68568 R7 2.57989 -0.00005 0.00002 -0.00017 -0.00015 2.57974 R8 2.49838 0.00012 0.00000 0.00017 0.00017 2.49855 R9 2.57656 0.00026 0.00001 0.00033 0.00034 2.57690 R10 2.50148 -0.00001 -0.00001 0.00004 0.00003 2.50152 R11 2.55896 0.00000 -0.00001 0.00002 0.00001 2.55898 R12 2.73667 -0.00006 0.00000 -0.00011 -0.00011 2.73655 R13 2.53776 -0.00004 -0.00004 0.00016 0.00012 2.53787 R14 2.54902 -0.00014 0.00003 -0.00039 -0.00036 2.54866 R15 2.19879 -0.00005 0.00000 -0.00005 -0.00005 2.19874 R16 2.04302 0.00007 -0.00002 0.00023 0.00021 2.04323 R17 2.04038 0.00005 -0.00002 0.00019 0.00017 2.04055 R18 2.94435 -0.00006 0.00001 -0.00017 -0.00016 2.94419 R19 2.05509 0.00004 -0.00003 0.00021 0.00018 2.05527 R20 2.06531 0.00005 -0.00003 0.00022 0.00019 2.06550 R21 2.97991 -0.00013 0.00014 -0.00103 -0.00089 2.97902 R22 2.80225 0.00005 -0.00007 0.00041 0.00035 2.80260 R23 2.64819 0.00004 -0.00003 0.00018 0.00016 2.64834 R24 2.64302 -0.00001 0.00009 -0.00042 -0.00033 2.64269 R25 2.62791 0.00003 -0.00001 0.00009 0.00008 2.62799 R26 2.04549 0.00005 -0.00001 0.00014 0.00013 2.04562 R27 2.64737 0.00002 0.00004 -0.00018 -0.00014 2.64723 R28 2.60405 -0.00011 -0.00004 0.00008 0.00004 2.60409 R29 2.05629 0.00002 -0.00002 0.00012 0.00010 2.05639 R30 2.58258 -0.00008 -0.00002 -0.00002 -0.00004 2.58254 R31 2.62084 -0.00016 -0.00002 -0.00020 -0.00022 2.62062 R32 2.04814 0.00001 -0.00002 0.00012 0.00010 2.04824 R33 2.64523 -0.00000 -0.00002 0.00014 0.00012 2.64535 R34 2.04173 0.00003 -0.00002 0.00014 0.00013 2.04186 R35 2.78985 -0.00002 0.00001 -0.00008 -0.00007 2.78978 R36 2.65546 -0.00004 0.00001 -0.00010 -0.00009 2.65536 R37 2.65608 0.00005 0.00002 0.00001 0.00003 2.65611 R38 2.62427 -0.00006 -0.00002 -0.00002 -0.00004 2.62423 R39 2.04920 0.00006 -0.00002 0.00023 0.00021 2.04941 R40 2.65509 0.00004 0.00001 0.00000 0.00001 2.65510 R41 2.04878 0.00004 -0.00002 0.00017 0.00015 2.04893 R42 2.65566 -0.00001 0.00001 -0.00004 -0.00004 2.65562 R43 2.70826 -0.00001 -0.00002 0.00007 0.00005 2.70831 R44 2.62363 -0.00005 -0.00002 0.00002 -0.00000 2.62362 R45 2.04900 0.00005 -0.00002 0.00017 0.00015 2.04916 R46 2.04719 0.00002 -0.00002 0.00012 0.00010 2.04729 A1 1.54991 -0.00010 -0.00003 -0.00010 -0.00014 1.54977 A2 1.90110 -0.00009 0.00005 -0.00059 -0.00054 1.90056 A3 1.78778 0.00032 -0.00000 0.00100 0.00100 1.78878 A4 1.78318 0.00032 -0.00001 0.00110 0.00109 1.78428 A5 1.91143 -0.00020 0.00001 -0.00060 -0.00059 1.91084 A6 2.10903 0.00009 -0.00001 0.00032 0.00031 2.10934 A7 2.26239 0.00011 -0.00000 0.00028 0.00028 2.26267 A8 1.96640 -0.00007 -0.00005 -0.00004 -0.00009 1.96631 A9 2.01399 -0.00036 0.00000 -0.00126 -0.00126 2.01273 A10 2.14884 0.00017 0.00000 0.00059 0.00059 2.14943 A11 2.12034 0.00018 -0.00000 0.00066 0.00065 2.12099 A12 1.92838 -0.00008 -0.00000 -0.00025 -0.00025 1.92813 A13 2.21353 0.00004 0.00003 0.00001 0.00003 2.21357 A14 2.14127 0.00004 -0.00002 0.00024 0.00022 2.14149 A15 1.97309 -0.00003 -0.00002 -0.00003 -0.00006 1.97303 A16 1.87425 0.00002 0.00005 -0.00009 -0.00003 1.87421 A17 1.90696 0.00002 -0.00002 0.00018 0.00015 1.90712 A18 1.91501 0.00000 0.00005 -0.00021 -0.00016 1.91485 A19 1.88046 -0.00002 -0.00001 -0.00015 -0.00016 1.88030 A20 1.91385 0.00001 -0.00004 0.00032 0.00027 1.91412 A21 1.83185 -0.00000 -0.00007 0.00045 0.00038 1.83223 A22 1.94524 0.00008 -0.00003 0.00060 0.00057 1.94580 A23 1.95463 -0.00009 -0.00020 0.00007 -0.00014 1.95450 A24 1.93169 -0.00003 0.00010 -0.00028 -0.00018 1.93151 A25 1.93860 0.00009 0.00006 0.00008 0.00014 1.93874 A26 1.86342 -0.00004 0.00015 -0.00088 -0.00074 1.86269 A27 2.09715 0.00013 -0.00015 0.00100 0.00085 2.09800 A28 2.11931 -0.00011 0.00016 -0.00097 -0.00081 2.11850 A29 2.06539 -0.00003 -0.00001 -0.00006 -0.00008 2.06531 A30 2.08257 -0.00003 0.00005 -0.00032 -0.00027 2.08230 A31 2.13042 0.00007 -0.00005 0.00053 0.00048 2.13089 A32 2.06847 -0.00004 0.00001 -0.00031 -0.00030 2.06818 A33 2.06685 0.00001 -0.00001 0.00004 0.00004 2.06689 A34 2.08847 -0.00002 0.00003 -0.00021 -0.00018 2.08829 A35 2.12615 0.00002 -0.00002 0.00021 0.00020 2.12635 A36 2.04819 -0.00002 -0.00005 0.00020 0.00015 2.04834 A37 2.07851 0.00003 0.00003 -0.00004 -0.00001 2.07850 A38 2.15441 -0.00000 0.00002 -0.00013 -0.00011 2.15430 A39 2.12832 0.00004 0.00011 -0.00058 -0.00047 2.12785 A40 2.06471 -0.00007 0.00014 -0.00088 -0.00073 2.06398 A41 2.10570 0.00004 -0.00007 0.00033 0.00026 2.10596 A42 2.11183 0.00003 -0.00008 0.00058 0.00050 2.11233 A43 2.24033 -0.00025 -0.00014 -0.00033 -0.00047 2.23985 A44 2.03720 0.00012 0.00012 -0.00008 0.00004 2.03724 A45 2.00564 0.00013 0.00002 0.00041 0.00043 2.00607 A46 1.95920 0.00010 0.00006 0.00008 0.00014 1.95933 A47 2.19262 -0.00015 -0.00010 -0.00008 -0.00018 2.19244 A48 2.13050 0.00004 0.00004 -0.00005 -0.00001 2.13049 A49 1.94933 -0.00000 0.00001 -0.00004 -0.00003 1.94930 A50 2.09953 0.00003 -0.00003 0.00028 0.00025 2.09978 A51 2.23429 -0.00003 0.00002 -0.00023 -0.00021 2.23408 A52 1.99987 0.00007 0.00001 0.00012 0.00014 2.00000 A53 2.09269 -0.00005 -0.00000 -0.00011 -0.00011 2.09259 A54 2.19059 -0.00002 -0.00001 -0.00002 -0.00004 2.19055 A55 2.12434 0.00001 -0.00003 0.00017 0.00013 2.12448 A56 2.08408 -0.00000 0.00002 -0.00009 -0.00007 2.08401 A57 2.07476 -0.00001 0.00002 -0.00008 -0.00006 2.07470 A58 2.10846 -0.00000 -0.00001 0.00002 0.00001 2.10847 A59 2.10498 -0.00001 0.00002 -0.00011 -0.00009 2.10489 A60 2.06973 0.00001 -0.00001 0.00009 0.00008 2.06981 A61 2.09212 0.00003 -0.00002 0.00016 0.00015 2.09227 A62 2.10008 -0.00001 -0.00001 0.00002 0.00000 2.10008 A63 2.09098 -0.00002 0.00003 -0.00018 -0.00015 2.09083 A64 2.09042 -0.00004 0.00003 -0.00025 -0.00022 2.09021 A65 2.09484 0.00006 -0.00001 0.00024 0.00023 2.09507 A66 2.09792 -0.00002 -0.00002 0.00001 -0.00002 2.09791 A67 2.09289 0.00002 -0.00002 0.00016 0.00013 2.09303 A68 2.09049 -0.00002 0.00003 -0.00020 -0.00017 2.09032 A69 2.09980 0.00000 -0.00001 0.00005 0.00004 2.09984 A70 2.10770 -0.00000 -0.00000 -0.00001 -0.00001 2.10769 A71 2.07649 -0.00001 0.00002 -0.00014 -0.00012 2.07637 A72 2.09899 0.00002 -0.00002 0.00015 0.00013 2.09912 A73 3.14318 -0.00023 -0.00031 -0.00991 -0.01022 3.13296 A74 3.14181 -0.00002 -0.00005 -0.00094 -0.00099 3.14082 D1 -0.00752 0.00011 0.00056 0.00319 0.00375 -0.00377 D2 3.08986 0.00005 0.00037 0.00196 0.00233 3.09219 D3 0.00093 -0.00011 -0.00060 -0.00306 -0.00366 -0.00273 D4 3.13356 -0.00003 -0.00019 -0.00108 -0.00127 3.13229 D5 -2.92424 0.00003 -0.00036 0.00225 0.00189 -2.92235 D6 -0.83251 0.00004 -0.00030 0.00250 0.00220 -0.83031 D7 1.25380 -0.00002 -0.00027 0.00183 0.00156 1.25536 D8 0.00188 0.00007 0.00017 0.00151 0.00168 0.00356 D9 3.13760 -0.00001 -0.00001 -0.00036 -0.00038 3.13722 D10 -0.00424 -0.00003 -0.00007 -0.00066 -0.00073 -0.00497 D11 3.13485 -0.00003 -0.00002 -0.00089 -0.00091 3.13394 D12 -0.00380 0.00005 0.00014 0.00115 0.00129 -0.00250 D13 -3.12001 0.00004 0.00011 0.00084 0.00095 -3.11906 D14 0.00118 -0.00007 -0.00019 -0.00168 -0.00187 -0.00068 D15 -3.13464 0.00001 -0.00001 0.00017 0.00016 -3.13449 D16 0.00534 -0.00001 -0.00004 -0.00032 -0.00036 0.00498 D17 -3.13388 -0.00001 -0.00009 -0.00009 -0.00018 -3.13406 D18 3.11864 0.00000 -0.00001 0.00003 0.00002 3.11866 D19 -0.02058 0.00000 -0.00006 0.00026 0.00020 -0.02038 D20 1.79966 0.00001 0.00010 -0.00008 0.00001 1.79967 D21 -0.31509 0.00001 0.00002 0.00025 0.00027 -0.31482 D22 -2.38971 -0.00002 0.00005 -0.00017 -0.00012 -2.38983 D23 -1.31087 0.00000 0.00006 -0.00045 -0.00039 -1.31127 D24 2.85756 0.00001 -0.00002 -0.00012 -0.00014 2.85743 D25 0.78294 -0.00002 0.00001 -0.00054 -0.00053 0.78241 D26 0.01230 -0.00008 -0.00036 -0.00243 -0.00279 0.00950 D27 -3.08689 -0.00002 -0.00018 -0.00125 -0.00143 -3.08832 D28 -0.01188 -0.00000 -0.00010 0.00006 -0.00004 -0.01191 D29 3.13862 0.00002 0.00011 0.00084 0.00095 3.13957 D30 1.12353 0.00005 0.00026 -0.00064 -0.00038 1.12315 D31 -0.97720 -0.00003 0.00029 -0.00147 -0.00118 -0.97838 D32 -3.04395 -0.00002 0.00000 -0.00024 -0.00023 -3.04418 D33 -3.06814 0.00005 0.00035 -0.00091 -0.00057 -3.06870 D34 1.11432 -0.00003 0.00037 -0.00175 -0.00137 1.11295 D35 -0.95243 -0.00002 0.00009 -0.00051 -0.00042 -0.95285 D36 -0.98540 0.00005 0.00031 -0.00074 -0.00043 -0.98583 D37 -3.08613 -0.00003 0.00034 -0.00157 -0.00123 -3.08736 D38 1.13030 -0.00002 0.00006 -0.00034 -0.00028 1.13002 D39 -0.04959 -0.00005 -0.00050 0.00113 0.00063 -0.04897 D40 -3.13470 -0.00004 -0.00051 0.00191 0.00140 -3.13330 D41 1.98207 -0.00002 -0.00055 0.00188 0.00133 1.98340 D42 -1.10303 -0.00001 -0.00055 0.00266 0.00211 -1.10093 D43 -2.18919 0.00004 -0.00033 0.00127 0.00094 -2.18826 D44 1.00889 0.00006 -0.00034 0.00205 0.00171 1.01060 D45 0.12756 -0.00002 -0.00012 -0.00077 -0.00089 0.12667 D46 -3.00776 -0.00002 -0.00023 -0.00020 -0.00043 -3.00819 D47 -1.91441 -0.00002 0.00007 -0.00143 -0.00137 -1.91578 D48 1.23346 -0.00001 -0.00004 -0.00087 -0.00091 1.23255 D49 2.26126 -0.00001 -0.00018 -0.00058 -0.00076 2.26050 D50 -0.87406 -0.00001 -0.00029 -0.00002 -0.00030 -0.87436 D51 -3.10702 0.00001 -0.00006 0.00049 0.00042 -3.10659 D52 -0.02948 -0.00003 0.00008 -0.00136 -0.00128 -0.03076 D53 -0.02019 -0.00001 -0.00005 -0.00030 -0.00035 -0.02054 D54 3.05735 -0.00005 0.00009 -0.00215 -0.00205 3.05530 D55 0.05751 -0.00001 0.00023 -0.00147 -0.00124 0.05627 D56 -3.13050 -0.00001 0.00000 -0.00069 -0.00069 -3.13119 D57 -3.02859 -0.00000 0.00023 -0.00074 -0.00051 -3.02910 D58 0.06658 -0.00000 0.00000 0.00004 0.00004 0.06662 D59 -3.13501 -0.00001 -0.00004 -0.00033 -0.00037 -3.13537 D60 -0.05654 0.00002 0.00003 0.00052 0.00055 -0.05599 D61 0.06836 0.00002 -0.00018 0.00142 0.00124 0.06960 D62 -3.13635 0.00005 -0.00011 0.00226 0.00216 -3.13420 D63 -3.11975 0.00002 0.00011 0.00045 0.00055 -3.11920 D64 0.08875 0.00001 0.00005 0.00011 0.00015 0.08890 D65 0.08572 -0.00001 0.00003 -0.00042 -0.00038 0.08534 D66 -2.98896 -0.00002 -0.00003 -0.00076 -0.00078 -2.98974 D67 -0.03874 -0.00001 -0.00009 0.00014 0.00005 -0.03869 D68 3.03278 0.00001 -0.00002 0.00050 0.00048 3.03325 D69 3.05714 0.00001 -0.00016 0.00081 0.00065 3.05780 D70 -0.03693 0.00001 0.00007 0.00004 0.00011 -0.03682 D71 0.06574 0.00002 0.00001 0.00096 0.00096 0.06670 D72 -3.12414 -0.00003 -0.00020 -0.00038 -0.00058 -3.12472 D73 -3.08204 0.00002 0.00012 0.00039 0.00051 -3.08153 D74 0.01127 -0.00004 -0.00009 -0.00094 -0.00104 0.01023 D75 0.00590 0.00009 0.00055 0.00244 0.00299 0.00888 D76 3.13801 0.00006 0.00032 0.00161 0.00193 3.13994 D77 -3.12587 0.00001 0.00010 0.00027 0.00037 -3.12550 D78 0.00624 -0.00002 -0.00013 -0.00055 -0.00069 0.00556 D79 -3.07910 -0.00002 -0.00013 -0.00085 -0.00098 -3.08007 D80 0.06200 -0.00002 -0.00011 -0.00072 -0.00083 0.06117 D81 0.07244 0.00001 0.00011 0.00002 0.00013 0.07257 D82 -3.06965 0.00001 0.00013 0.00015 0.00028 -3.06937 D83 -3.13921 0.00000 0.00000 0.00005 0.00005 -3.13916 D84 0.00810 0.00000 -0.00000 0.00009 0.00009 0.00818 D85 0.00287 -0.00000 -0.00002 -0.00008 -0.00009 0.00278 D86 -3.13300 -0.00000 -0.00002 -0.00004 -0.00006 -3.13306 D87 3.13946 -0.00000 -0.00001 -0.00008 -0.00009 3.13937 D88 -0.00125 -0.00000 -0.00001 -0.00015 -0.00016 -0.00141 D89 -0.00261 0.00000 0.00001 0.00004 0.00005 -0.00256 D90 3.13986 -0.00000 0.00001 -0.00003 -0.00002 3.13984 D91 -0.00109 0.00000 0.00001 0.00005 0.00006 -0.00104 D92 -3.14063 0.00000 0.00000 0.00004 0.00004 -3.14059 D93 3.13490 0.00000 0.00001 0.00001 0.00002 3.13492 D94 -0.00464 0.00000 0.00001 0.00000 0.00001 -0.00463 D95 -0.00099 0.00000 0.00001 0.00002 0.00002 -0.00097 D96 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 3.13856 0.00000 0.00001 0.00002 0.00003 3.13859 D98 -0.00203 0.00000 0.00000 0.00001 0.00001 -0.00202 D99 0.00124 -0.00000 -0.00001 -0.00005 -0.00006 0.00118 D100 -3.14092 -0.00000 -0.00000 -0.00002 -0.00002 -3.14094 D101 -3.14135 -0.00000 -0.00000 -0.00003 -0.00004 -3.14139 D102 -0.00033 0.00000 0.00000 0.00000 0.00001 -0.00033 D103 0.00058 0.00000 -0.00000 0.00002 0.00002 0.00060 D104 3.14128 0.00000 0.00000 0.00009 0.00009 3.14137 D105 -3.14044 -0.00000 -0.00001 -0.00001 -0.00002 -3.14045 D106 0.00026 0.00000 -0.00000 0.00005 0.00005 0.00032 Item Value Threshold Converged? Maximum Force 0.000359 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.018079 0.000006 NO RMS Displacement 0.002756 0.000004 NO Predicted change in Energy=-4.102572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179668 5.322260 7.732163 2 9 0 -0.341753 7.444252 1.381031 3 9 0 2.917135 10.183230 4.811342 4 8 0 2.683345 5.923013 5.014668 5 1 0 1.732077 5.740557 4.994490 6 7 0 5.234451 6.058715 1.636279 7 7 0 4.966600 8.135871 2.516815 8 7 0 4.760202 7.179990 3.467184 9 7 0 1.865304 7.707520 8.759903 10 7 0 -0.069753 9.170010 15.992761 11 6 0 5.245422 7.410380 1.445264 12 6 0 4.921985 5.953409 2.916681 13 6 0 4.393498 7.544492 4.819857 14 6 0 2.880608 7.326402 5.121444 15 6 0 1.988074 8.115170 4.088798 16 6 0 1.182428 7.419384 3.177282 17 6 0 0.434675 8.132972 2.246889 18 6 0 0.411283 9.533583 2.235583 19 6 0 1.241420 10.188027 3.119626 20 6 0 2.027217 9.510810 4.009322 21 6 0 2.526299 7.835966 6.468410 22 6 0 2.184300 7.110723 7.599866 23 6 0 1.746461 5.480820 9.374416 24 6 0 1.628829 6.823929 9.751023 25 6 0 1.266578 7.308302 11.097715 26 6 0 1.083396 6.425879 12.175789 27 6 0 0.739903 6.902126 13.434219 28 6 0 0.573229 8.282139 13.638829 29 6 0 0.756490 9.173260 12.567769 30 6 0 1.099579 8.687136 11.313368 31 6 0 0.218766 8.777400 14.936160 32 1 0 5.471514 7.871269 0.493676 33 1 0 4.800732 5.040422 3.480376 34 1 0 1.166809 6.337930 3.132387 35 1 0 -0.295251 10.045672 1.585396 36 1 0 2.525056 8.912114 6.597665 37 1 0 1.592195 4.602746 9.984890 38 1 0 1.212886 5.357384 12.042780 39 1 0 0.601386 6.214297 14.260837 40 1 0 0.628472 10.238397 12.725711 41 1 0 1.242045 9.369018 10.483639 42 1 0 4.646711 8.593707 4.953659 43 1 0 4.964730 6.935315 5.525035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155229 0.000000 3 F 5.718749 5.467119 0.000000 4 O 2.828317 4.966761 4.271470 0.000000 5 H 2.805382 4.501160 4.601658 0.968817 0.000000 6 N 6.858125 5.751428 5.697596 4.235572 4.862656 7 N 6.548531 5.472382 3.695516 4.043423 4.726367 8 N 5.319809 5.518316 3.771354 2.878894 3.684314 9 N 2.616207 7.706372 4.777722 4.228527 4.250298 10 N 9.386295 14.715804 11.617756 11.774594 11.660605 11 C 7.299603 5.587647 4.943693 4.638658 5.265824 12 C 5.577412 5.682233 5.049807 3.068222 3.812887 13 C 4.280290 5.853048 3.023683 2.364692 3.219912 14 C 3.365079 4.938441 2.873841 1.421202 1.962179 15 C 4.594689 3.634588 2.379516 2.479151 2.554330 16 C 5.112666 2.355901 3.649411 2.804971 2.534328 17 C 6.405727 1.351624 4.116137 4.195359 3.867326 18 C 7.146666 2.379628 3.651831 5.091346 4.872691 19 C 6.769897 3.613510 2.381164 4.884739 4.851376 20 C 5.605956 4.097633 1.373804 3.783321 3.908001 21 C 2.834774 5.853255 2.899703 2.407783 2.682158 22 C 1.793355 6.720573 4.213457 2.888416 2.978229 23 C 1.705815 8.491756 6.656184 4.481148 4.387645 24 C 2.575699 8.621181 6.111063 4.935251 4.879443 25 C 4.013108 9.849831 7.106901 6.397633 6.318534 26 C 4.708036 10.935948 8.468493 7.354887 7.243033 27 C 6.089527 12.113762 9.479451 8.696233 8.576869 28 C 6.799281 12.320425 9.329125 9.186632 9.084447 29 C 6.343400 11.372719 8.114838 8.445485 8.371965 30 C 5.031303 10.113037 6.915067 7.058492 7.000758 31 C 8.226828 13.632058 10.572109 10.614032 10.504729 32 H 8.350413 5.896085 5.523790 5.657646 6.227411 33 H 5.002710 6.052339 5.636300 2.759773 3.492759 34 H 4.818237 2.562608 4.546302 2.452554 2.035635 35 H 8.137481 2.609849 4.554676 6.134188 5.853717 36 H 3.780666 6.130782 2.227198 3.386098 3.641121 37 H 2.436720 9.265027 7.724175 5.257073 5.120379 38 H 4.417841 10.974736 8.859287 7.202537 7.077767 39 H 6.775712 12.972729 10.507525 9.482143 9.347089 40 H 7.177055 11.723922 8.238826 9.072222 9.012230 41 H 4.982570 9.437724 5.970245 6.622835 6.598229 42 H 4.950632 6.242571 2.353353 3.315288 4.078875 43 H 3.902555 6.752078 3.905248 2.547538 3.486972 6 7 8 9 10 6 N 0.000000 7 N 2.271930 0.000000 8 N 2.198723 1.363639 0.000000 9 N 8.050822 6.984101 6.055708 0.000000 10 N 15.618044 14.423433 13.571246 7.628732 0.000000 11 C 1.365139 1.323745 2.092052 8.063339 15.587721 12 C 1.322177 2.219239 1.354152 6.823742 14.361331 13 C 3.612465 2.445849 1.448122 4.684261 12.140704 14 C 4.392492 3.433759 2.508164 3.796639 11.414422 15 C 4.558817 3.367963 2.990929 4.690466 12.126487 16 C 4.543677 3.907625 3.597474 5.631606 12.994966 17 C 5.264336 4.539958 4.594287 6.681845 13.794162 18 C 5.974682 4.773218 5.096012 6.929317 13.770386 19 C 5.932608 4.295543 4.642296 6.193131 12.979720 20 C 5.275855 3.571836 3.632609 5.083905 12.170301 21 C 5.817405 4.654043 3.798418 2.388379 9.961547 22 C 6.780451 5.884686 4.870229 1.342986 8.930963 23 C 8.507574 8.027782 6.845816 2.312994 7.791742 24 C 8.912639 8.074383 7.029858 1.348693 6.881030 25 C 10.335582 9.381198 8.393264 2.446061 5.404925 26 C 11.333462 10.549840 9.483005 3.731255 4.840380 27 C 12.653209 11.771865 10.750897 4.874876 3.513542 28 C 13.066438 11.959193 11.054765 5.079721 2.596678 29 C 12.216792 10.946364 10.140192 4.228204 3.523245 30 C 10.846742 9.624816 8.788302 2.840100 4.847394 31 C 14.471876 13.311409 12.438399 6.480886 1.163525 32 H 2.155711 2.101915 3.134579 9.020093 16.511027 33 H 2.150751 3.246193 2.139992 6.603298 14.047593 34 H 4.343042 4.248522 3.705891 5.833747 13.226450 35 H 6.817333 5.674677 6.108262 7.849108 14.435713 36 H 6.332302 4.818405 4.218535 2.561561 9.750250 37 H 9.224163 8.924222 7.691485 3.348851 7.727644 38 H 11.178556 10.609164 9.457600 4.089752 5.637697 39 H 13.448753 12.675551 11.607379 5.838448 3.490878 40 H 12.714569 11.289885 10.589870 4.864434 3.507505 41 H 10.255398 8.880498 8.148614 2.473923 5.666642 42 H 4.216234 2.500030 2.054528 4.796774 12.018275 43 H 3.995447 3.238939 2.082414 4.546110 11.828490 11 12 13 14 15 11 C 0.000000 12 C 2.095816 0.000000 13 C 3.483051 2.536321 0.000000 14 C 4.371922 3.303531 1.557997 0.000000 15 C 4.253859 3.828172 2.578019 1.576429 0.000000 16 C 4.416773 4.025081 3.608971 2.583065 1.401444 17 C 4.930317 5.033395 4.758020 3.859561 2.409563 18 C 5.338679 5.798963 5.147134 4.392882 2.816483 19 C 5.152751 5.614244 4.451366 3.857863 2.406974 20 C 4.619854 4.714727 3.181613 2.595521 1.398450 21 C 5.727718 4.679542 2.507811 1.483073 2.455645 22 C 6.880363 5.546758 3.577312 2.583396 3.657187 23 C 8.879042 7.211771 5.657698 4.772864 5.910663 24 C 9.077957 7.636158 5.699035 4.822077 5.818690 25 C 10.440854 9.062398 7.017472 6.190414 7.092004 26 C 11.551445 10.034395 8.143575 7.335168 8.310931 27 C 12.817686 11.358190 9.379159 8.594466 9.506119 28 C 13.087107 11.802505 9.639131 8.875994 9.655711 29 C 12.123052 10.993739 8.712684 7.960560 8.633036 30 C 10.779499 9.622287 7.370293 6.585102 7.301437 31 C 14.461684 13.212232 11.013085 10.272265 11.010643 32 H 1.081229 3.138650 4.470430 5.331596 5.011860 33 H 3.155334 1.079815 2.868870 3.406712 4.211329 34 H 4.542204 3.780970 3.835996 2.805447 2.178940 35 H 6.137056 6.763024 6.221094 5.475778 3.899671 36 H 6.016879 5.296116 2.919258 2.195478 2.686612 37 H 9.703304 7.929148 6.571053 5.721138 6.874427 38 H 11.523172 9.869060 8.189649 7.386692 8.454119 39 H 13.683442 12.141891 10.260684 9.484731 10.440623 40 H 12.512489 11.533102 9.161608 8.448473 8.997382 41 H 10.077476 9.081146 6.733423 5.967437 6.559169 42 H 3.750674 3.346077 1.087599 2.180214 2.836429 43 H 4.116918 2.787378 1.093014 2.158565 3.509318 16 17 18 19 20 16 C 0.000000 17 C 1.390674 0.000000 18 C 2.439529 1.400853 0.000000 19 C 2.769872 2.373976 1.378026 0.000000 20 C 2.404168 2.746052 2.399565 1.366623 0.000000 21 C 3.579252 4.720629 5.027128 4.289226 3.016836 22 C 4.545136 5.723683 6.147307 5.516464 4.321701 23 C 6.517717 7.717275 8.316883 7.844442 6.715942 24 C 6.615731 7.710488 8.081243 7.445983 6.351784 25 C 7.921659 8.928005 9.177189 8.481943 7.461563 26 C 9.053728 10.095448 10.436344 9.807794 8.780591 27 C 10.279500 11.258974 11.508345 10.836950 9.863624 28 C 10.514724 11.393759 11.472853 10.711326 9.815860 29 C 9.562361 10.378166 10.344229 9.514847 8.658851 30 C 8.234680 9.107702 9.143107 8.331278 7.408646 31 C 11.876197 12.707459 12.724525 11.944294 11.099737 32 H 5.079587 5.339662 5.603879 5.491509 5.187586 33 H 4.340904 5.490702 6.403536 6.268706 5.287395 34 H 1.082498 2.131267 3.404009 3.850841 3.402423 35 H 3.408083 2.151462 1.088195 2.176117 3.399317 36 H 3.966095 4.889377 4.886923 3.920769 2.702924 37 H 7.378678 8.583648 9.260642 8.857216 7.745047 38 H 9.102188 10.211218 10.689449 10.146852 9.080227 39 H 11.164006 12.167335 12.476399 11.845959 10.862483 40 H 9.971268 10.689999 10.516022 9.625752 8.857838 41 H 7.562240 8.368017 8.291423 7.409418 6.523295 42 H 4.066424 5.027934 5.119585 4.183484 2.931655 43 H 4.477954 5.718568 6.189134 5.498106 4.190412 21 22 23 24 25 21 C 0.000000 22 C 1.386771 0.000000 23 C 3.820960 2.448941 0.000000 24 C 3.550383 2.240150 1.399861 0.000000 25 C 4.826572 3.621629 2.557291 1.476287 0.000000 26 C 6.053470 4.756057 3.029931 2.517029 1.405158 27 C 7.251604 6.014106 4.417609 3.789754 2.429324 28 C 7.445029 6.358996 5.235367 4.284356 2.808264 29 C 6.490205 5.565318 4.981130 3.770198 2.428851 30 C 5.121878 4.177534 3.802427 2.488487 1.405553 31 C 8.826879 7.775754 6.643364 5.717515 4.241441 32 H 6.661305 7.866521 9.922591 10.077779 11.421211 33 H 4.681501 5.301137 6.652986 7.250025 8.698125 34 H 3.901457 4.646597 6.327208 6.652518 8.024838 35 H 6.057043 7.136943 9.256096 8.986611 10.020815 36 H 1.083883 2.089386 4.482224 3.886825 4.940287 37 H 4.867433 3.511250 1.080505 2.233762 2.943542 38 H 6.240355 4.874149 2.723987 2.752438 2.168435 39 H 8.188835 6.904906 5.072109 4.665374 3.412428 40 H 6.966149 6.203001 5.925842 4.637680 3.412185 41 H 4.485713 3.782048 4.074664 2.676528 2.150404 42 H 2.713814 3.907060 6.135520 5.937543 7.129305 43 H 2.765335 3.473685 5.224035 5.385129 6.698523 26 27 28 29 30 26 C 0.000000 27 C 1.388684 0.000000 28 C 2.417944 1.405020 0.000000 29 C 2.794391 2.430856 1.405294 0.000000 30 C 2.420189 2.795288 2.418437 1.388362 0.000000 31 C 3.727852 2.458468 1.433177 2.460717 3.729424 32 H 12.562504 13.812496 14.034139 13.027293 11.698085 33 H 9.557630 10.910328 11.470600 10.771117 9.399617 34 H 9.044214 10.326098 10.701289 9.860725 8.511858 35 H 11.276525 12.302359 12.212680 11.067059 9.920918 36 H 6.274968 7.346107 7.333791 6.232028 4.931577 37 H 2.895295 4.232189 5.284647 5.315945 4.323166 38 H 1.084500 2.132145 3.392745 3.878766 3.410590 39 H 2.150470 1.084248 2.159550 3.412624 3.879524 40 H 3.878745 3.412492 2.159579 1.084366 2.150131 41 H 3.398618 3.878610 3.403504 2.148879 1.083378 42 H 8.340015 9.489177 9.598047 8.569969 7.282635 43 H 7.717306 8.966909 9.323780 8.503987 7.177260 31 32 33 34 35 31 C 0.000000 32 H 15.394732 0.000000 33 H 12.891640 4.169415 0.000000 34 H 12.090444 5.276781 3.874277 0.000000 35 H 13.420717 6.259030 7.390028 4.275295 0.000000 36 H 8.652608 6.857379 5.466826 4.525418 5.861905 37 H 6.620357 10.761762 7.266015 7.081569 10.185255 38 H 4.588729 12.563333 9.289126 8.964301 11.559040 39 H 2.678051 14.696885 11.628878 11.143490 13.272159 40 H 2.681130 13.367162 11.397495 10.369923 11.180207 41 H 4.606740 10.951303 8.969208 7.951985 9.055379 42 H 10.922031 4.592784 3.849691 4.529379 6.154379 43 H 10.699847 5.142705 2.792516 4.528337 7.270659 36 37 38 39 40 36 H 0.000000 37 H 5.560052 0.000000 38 H 6.633790 2.224470 0.000000 39 H 8.348828 4.675737 2.455200 0.000000 40 H 6.550496 6.340459 4.963086 4.307056 0.000000 41 H 4.117727 4.805071 4.304065 4.962855 2.481768 42 H 2.702879 7.111338 8.515901 10.423522 8.902585 43 H 3.318174 6.058480 7.684218 9.791469 9.031235 41 42 43 41 H 0.000000 42 H 6.540148 0.000000 43 H 6.661010 1.782658 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102921 0.0577464 0.0545908 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0741565158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.002633 -0.000999 0.000382 Rot= 1.000000 -0.000003 -0.000009 -0.000085 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2335. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2689 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2335. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2932 287. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576067 A.U. after 10 cycles NFock= 10 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 -0.000089343 -0.000049482 -0.000114151 2 9 0.000051229 0.000038879 0.000065725 3 9 -0.000023802 0.000100365 -0.000052432 4 8 -0.000037344 -0.000125102 0.000072532 5 1 0.000039466 0.000009325 -0.000018304 6 7 -0.000098451 -0.000092332 0.000051120 7 7 -0.000103689 0.000128998 -0.000023574 8 7 0.000015844 -0.000004994 0.000006005 9 7 -0.000030056 0.000005443 -0.000056267 10 7 0.000020894 0.000263202 -0.000086417 11 6 0.000090149 -0.000043913 0.000191732 12 6 0.000051415 -0.000039050 -0.000166715 13 6 0.000056624 0.000013433 -0.000054031 14 6 0.000081751 0.000187183 -0.000131296 15 6 -0.000036836 -0.000168857 0.000005811 16 6 0.000024629 0.000038100 0.000041501 17 6 -0.000051392 -0.000128814 -0.000065842 18 6 0.000034910 0.000141013 0.000023478 19 6 0.000018542 -0.000103416 0.000000150 20 6 -0.000083162 0.000162032 -0.000024085 21 6 -0.000035097 0.000008524 0.000109374 22 6 0.000050191 0.000051304 0.000046024 23 6 0.000082859 0.000017037 0.000096824 24 6 -0.000030194 -0.000050863 -0.000060720 25 6 -0.000002058 -0.000020005 0.000005626 26 6 -0.000015503 0.000019331 0.000052658 27 6 0.000003132 -0.000072596 0.000021972 28 6 0.000008930 0.000353932 -0.000085957 29 6 0.000031607 -0.000059270 -0.000083793 30 6 -0.000016282 0.000099961 0.000029213 31 6 -0.000031315 -0.000579294 0.000161383 32 1 -0.000012993 -0.000006692 0.000031732 33 1 0.000007577 0.000009154 -0.000020140 34 1 0.000003911 -0.000017415 -0.000014016 35 1 0.000003675 -0.000000492 0.000014529 36 1 0.000013885 -0.000049603 0.000018048 37 1 0.000005440 0.000021547 -0.000000541 38 1 -0.000004423 0.000013296 0.000012574 39 1 0.000002980 0.000001994 -0.000008775 40 1 0.000003327 -0.000001662 -0.000010175 41 1 -0.000003423 -0.000014547 0.000014375 42 1 0.000004129 -0.000054556 0.000023748 43 1 -0.000001731 -0.000001097 -0.000018905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579294 RMS 0.000090237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610223 RMS 0.000064018 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= 3.92D-07 DEPred=-4.10D-06 R=-9.54D-02 Trust test=-9.54D-02 RLast= 1.56D-02 DXMaxT set to 7.67D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00836 0.01010 0.01076 0.01078 Eigenvalues --- 0.01222 0.01396 0.01490 0.01599 0.01629 Eigenvalues --- 0.01652 0.01732 0.01760 0.01935 0.01976 Eigenvalues --- 0.02020 0.02021 0.02060 0.02086 0.02093 Eigenvalues --- 0.02102 0.02129 0.02130 0.02149 0.02158 Eigenvalues --- 0.02162 0.02166 0.02178 0.02234 0.02250 Eigenvalues --- 0.02267 0.02385 0.02414 0.02448 0.02462 Eigenvalues --- 0.03252 0.04255 0.04841 0.05490 0.06843 Eigenvalues --- 0.07225 0.07983 0.09496 0.12472 0.13137 Eigenvalues --- 0.15674 0.15974 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16016 0.16027 Eigenvalues --- 0.16370 0.17067 0.19672 0.21954 0.22253 Eigenvalues --- 0.22653 0.22971 0.23477 0.23562 0.23671 Eigenvalues --- 0.23713 0.23915 0.24669 0.24935 0.24962 Eigenvalues --- 0.24981 0.24995 0.24999 0.25230 0.25383 Eigenvalues --- 0.25975 0.26443 0.27116 0.28299 0.33221 Eigenvalues --- 0.33618 0.34354 0.34510 0.34997 0.35005 Eigenvalues --- 0.35144 0.35320 0.35375 0.35397 0.35541 Eigenvalues --- 0.35599 0.35798 0.35878 0.35925 0.36350 Eigenvalues --- 0.38665 0.40566 0.41136 0.41227 0.41872 Eigenvalues --- 0.43043 0.43223 0.43633 0.44781 0.44833 Eigenvalues --- 0.45181 0.45656 0.46084 0.46154 0.47606 Eigenvalues --- 0.47899 0.48981 0.50175 0.50500 0.51353 Eigenvalues --- 0.52131 0.52587 0.53284 0.54769 0.55224 Eigenvalues --- 0.58446 0.62157 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.45044117D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57409 0.50161 -0.07570 Iteration 1 RMS(Cart)= 0.00161213 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38895 0.00003 -0.00004 0.00013 0.00009 3.38904 R2 3.22352 0.00005 -0.00007 0.00020 0.00014 3.22366 R3 2.55420 -0.00009 0.00007 -0.00020 -0.00012 2.55407 R4 2.59611 0.00000 -0.00013 0.00020 0.00007 2.59618 R5 1.83080 -0.00004 -0.00020 0.00036 0.00016 1.83096 R6 2.68568 0.00011 -0.00007 0.00022 0.00015 2.68583 R7 2.57974 0.00002 0.00005 -0.00007 -0.00002 2.57971 R8 2.49855 -0.00017 -0.00007 -0.00000 -0.00007 2.49848 R9 2.57690 -0.00005 -0.00016 0.00022 0.00007 2.57697 R10 2.50152 -0.00004 -0.00000 -0.00002 -0.00002 2.50150 R11 2.55898 0.00009 0.00000 0.00008 0.00008 2.55906 R12 2.73655 -0.00007 0.00005 -0.00015 -0.00010 2.73645 R13 2.53787 -0.00005 -0.00001 -0.00002 -0.00003 2.53785 R14 2.54866 0.00001 0.00012 -0.00019 -0.00007 2.54859 R15 2.19874 0.00001 0.00002 -0.00003 -0.00001 2.19873 R16 2.04323 -0.00003 -0.00007 0.00009 0.00002 2.04325 R17 2.04055 -0.00002 -0.00005 0.00008 0.00003 2.04058 R18 2.94419 -0.00001 0.00006 -0.00012 -0.00005 2.94413 R19 2.05527 -0.00005 -0.00005 0.00005 0.00000 2.05527 R20 2.06550 -0.00001 -0.00005 0.00010 0.00004 2.06554 R21 2.97902 0.00007 0.00023 -0.00033 -0.00010 2.97892 R22 2.80260 0.00005 -0.00008 0.00021 0.00013 2.80273 R23 2.64834 -0.00003 -0.00004 0.00006 0.00002 2.64837 R24 2.64269 0.00023 0.00004 0.00008 0.00012 2.64281 R25 2.62799 -0.00001 -0.00003 0.00004 0.00002 2.62801 R26 2.04562 0.00002 -0.00005 0.00010 0.00006 2.04568 R27 2.64723 0.00006 0.00002 0.00001 0.00003 2.64725 R28 2.60409 -0.00009 0.00003 -0.00013 -0.00010 2.60399 R29 2.05639 -0.00001 -0.00003 0.00004 0.00001 2.05641 R30 2.58254 -0.00008 0.00004 -0.00011 -0.00008 2.58246 R31 2.62062 -0.00005 0.00011 -0.00020 -0.00009 2.62053 R32 2.04824 -0.00005 -0.00002 -0.00001 -0.00003 2.04821 R33 2.64535 -0.00003 -0.00003 0.00001 -0.00002 2.64533 R34 2.04186 -0.00002 -0.00003 0.00005 0.00002 2.04187 R35 2.78978 0.00002 0.00002 -0.00002 0.00001 2.78979 R36 2.65536 0.00002 0.00003 -0.00004 -0.00001 2.65536 R37 2.65611 0.00004 -0.00003 0.00007 0.00004 2.65615 R38 2.62423 -0.00007 0.00004 -0.00010 -0.00006 2.62417 R39 2.04941 -0.00002 -0.00006 0.00011 0.00004 2.04945 R40 2.65510 0.00001 -0.00002 0.00003 0.00001 2.65512 R41 2.04893 -0.00001 -0.00004 0.00008 0.00003 2.04896 R42 2.65562 0.00003 0.00001 0.00001 0.00002 2.65564 R43 2.70831 -0.00004 -0.00000 -0.00002 -0.00002 2.70829 R44 2.62362 -0.00006 0.00003 -0.00007 -0.00005 2.62358 R45 2.04916 -0.00000 -0.00005 0.00009 0.00004 2.04919 R46 2.04729 -0.00002 -0.00002 0.00003 0.00001 2.04729 A1 1.54977 -0.00004 0.00009 -0.00019 -0.00010 1.54968 A2 1.90056 -0.00000 0.00018 -0.00035 -0.00017 1.90038 A3 1.78878 -0.00007 -0.00042 0.00056 0.00013 1.78891 A4 1.78428 -0.00013 -0.00046 0.00055 0.00009 1.78436 A5 1.91084 0.00005 0.00024 -0.00031 -0.00007 1.91078 A6 2.10934 -0.00008 -0.00013 0.00007 -0.00005 2.10929 A7 2.26267 0.00002 -0.00012 0.00024 0.00012 2.26279 A8 1.96631 -0.00002 0.00009 -0.00016 -0.00007 1.96624 A9 2.01273 0.00013 0.00053 -0.00064 -0.00011 2.01262 A10 2.14943 -0.00006 -0.00025 0.00032 0.00006 2.14950 A11 2.12099 -0.00007 -0.00027 0.00032 0.00005 2.12104 A12 1.92813 0.00001 0.00011 -0.00015 -0.00004 1.92809 A13 2.21357 -0.00002 -0.00004 0.00001 -0.00003 2.21353 A14 2.14149 0.00001 -0.00007 0.00014 0.00008 2.14156 A15 1.97303 -0.00007 0.00005 -0.00015 -0.00010 1.97293 A16 1.87421 0.00003 -0.00004 0.00015 0.00011 1.87433 A17 1.90712 0.00001 -0.00004 0.00001 -0.00003 1.90709 A18 1.91485 0.00003 0.00002 0.00004 0.00006 1.91491 A19 1.88030 0.00002 0.00008 -0.00016 -0.00008 1.88022 A20 1.91412 -0.00002 -0.00007 0.00010 0.00003 1.91415 A21 1.83223 -0.00005 -0.00009 -0.00007 -0.00015 1.83207 A22 1.94580 -0.00002 -0.00021 0.00017 -0.00004 1.94576 A23 1.95450 -0.00005 0.00027 -0.00071 -0.00044 1.95406 A24 1.93151 0.00007 -0.00002 0.00031 0.00029 1.93180 A25 1.93874 0.00004 -0.00012 0.00041 0.00029 1.93903 A26 1.86269 0.00001 0.00016 -0.00009 0.00007 1.86276 A27 2.09800 -0.00018 -0.00021 0.00012 -0.00009 2.09791 A28 2.11850 0.00025 0.00018 -0.00001 0.00018 2.11867 A29 2.06531 -0.00007 0.00004 -0.00013 -0.00009 2.06523 A30 2.08230 0.00004 0.00007 -0.00003 0.00004 2.08234 A31 2.13089 -0.00001 -0.00015 0.00022 0.00007 2.13097 A32 2.06818 -0.00003 0.00011 -0.00025 -0.00014 2.06804 A33 2.06689 -0.00001 -0.00001 0.00002 0.00001 2.06690 A34 2.08829 0.00001 0.00005 -0.00006 -0.00001 2.08827 A35 2.12635 -0.00000 -0.00006 0.00008 0.00002 2.12637 A36 2.04834 -0.00002 -0.00001 -0.00004 -0.00006 2.04828 A37 2.07850 0.00001 -0.00003 0.00008 0.00006 2.07855 A38 2.15430 0.00000 0.00003 -0.00002 0.00000 2.15430 A39 2.12785 0.00007 0.00009 0.00001 0.00010 2.12795 A40 2.06398 0.00016 0.00017 -0.00006 0.00010 2.06408 A41 2.10596 -0.00014 -0.00004 -0.00008 -0.00011 2.10585 A42 2.11233 -0.00003 -0.00013 0.00013 0.00000 2.11233 A43 2.23985 -0.00012 0.00034 -0.00069 -0.00034 2.23951 A44 2.03724 0.00008 -0.00014 0.00033 0.00019 2.03743 A45 2.00607 0.00004 -0.00021 0.00036 0.00015 2.00623 A46 1.95933 0.00004 -0.00012 0.00021 0.00009 1.95943 A47 2.19244 -0.00006 0.00018 -0.00032 -0.00015 2.19229 A48 2.13049 0.00002 -0.00003 0.00008 0.00005 2.13054 A49 1.94930 -0.00000 -0.00000 -0.00000 -0.00000 1.94930 A50 2.09978 0.00001 -0.00008 0.00016 0.00009 2.09987 A51 2.23408 -0.00001 0.00007 -0.00016 -0.00009 2.23399 A52 2.00000 0.00002 -0.00007 0.00015 0.00008 2.00008 A53 2.09259 0.00000 0.00005 -0.00009 -0.00004 2.09255 A54 2.19055 -0.00003 0.00003 -0.00007 -0.00004 2.19051 A55 2.12448 -0.00002 -0.00002 0.00004 0.00001 2.12449 A56 2.08401 0.00002 0.00001 -0.00001 0.00001 2.08402 A57 2.07470 0.00000 0.00001 -0.00003 -0.00002 2.07468 A58 2.10847 0.00002 0.00001 0.00003 0.00004 2.10851 A59 2.10489 0.00000 0.00002 -0.00004 -0.00002 2.10487 A60 2.06981 -0.00002 -0.00003 0.00001 -0.00002 2.06980 A61 2.09227 -0.00002 -0.00005 0.00005 0.00001 2.09227 A62 2.10008 0.00001 0.00001 -0.00000 0.00001 2.10009 A63 2.09083 0.00001 0.00003 -0.00005 -0.00002 2.09082 A64 2.09021 0.00001 0.00006 -0.00011 -0.00005 2.09016 A65 2.09507 -0.00013 -0.00009 -0.00004 -0.00012 2.09494 A66 2.09791 0.00012 0.00003 0.00015 0.00018 2.09809 A67 2.09303 0.00001 -0.00003 0.00010 0.00006 2.09309 A68 2.09032 0.00000 0.00004 -0.00008 -0.00004 2.09028 A69 2.09984 -0.00002 -0.00001 -0.00001 -0.00002 2.09981 A70 2.10769 -0.00002 0.00000 -0.00004 -0.00004 2.10766 A71 2.07637 0.00001 0.00003 -0.00005 -0.00002 2.07634 A72 2.09912 0.00001 -0.00003 0.00009 0.00006 2.09918 A73 3.13296 0.00061 0.00467 0.00562 0.01029 3.14325 A74 3.14082 0.00004 0.00048 0.00006 0.00053 3.14135 D1 -0.00377 -0.00006 -0.00218 0.00185 -0.00033 -0.00410 D2 3.09219 -0.00003 -0.00137 0.00105 -0.00032 3.09187 D3 -0.00273 0.00006 0.00218 -0.00184 0.00033 -0.00239 D4 3.13229 0.00002 0.00074 -0.00068 0.00006 3.13235 D5 -2.92235 -0.00001 -0.00044 0.00106 0.00062 -2.92173 D6 -0.83031 0.00004 -0.00063 0.00149 0.00086 -0.82945 D7 1.25536 0.00000 -0.00039 0.00100 0.00061 1.25597 D8 0.00356 -0.00006 -0.00089 0.00052 -0.00037 0.00319 D9 3.13722 0.00001 0.00018 -0.00018 -0.00000 3.13722 D10 -0.00497 0.00003 0.00038 -0.00018 0.00020 -0.00477 D11 3.13394 0.00002 0.00041 -0.00037 0.00004 3.13398 D12 -0.00250 -0.00004 -0.00069 0.00046 -0.00023 -0.00273 D13 -3.11906 -0.00003 -0.00051 0.00036 -0.00016 -3.11922 D14 -0.00068 0.00006 0.00099 -0.00061 0.00038 -0.00030 D15 -3.13449 -0.00000 -0.00005 0.00007 0.00001 -3.13447 D16 0.00498 0.00000 0.00020 -0.00018 0.00002 0.00499 D17 -3.13406 0.00001 0.00017 -0.00000 0.00017 -3.13389 D18 3.11866 -0.00001 -0.00000 -0.00007 -0.00007 3.11859 D19 -0.02038 0.00000 -0.00003 0.00011 0.00008 -0.02030 D20 1.79967 0.00001 -0.00011 0.00020 0.00009 1.79977 D21 -0.31482 -0.00001 -0.00014 0.00013 -0.00000 -0.31482 D22 -2.38983 -0.00001 -0.00000 -0.00009 -0.00009 -2.38992 D23 -1.31127 0.00002 0.00011 0.00008 0.00019 -1.31108 D24 2.85743 0.00000 0.00008 0.00002 0.00009 2.85752 D25 0.78241 -0.00000 0.00021 -0.00020 0.00001 0.78242 D26 0.00950 0.00004 0.00156 -0.00133 0.00023 0.00974 D27 -3.08832 0.00002 0.00079 -0.00056 0.00023 -3.08809 D28 -0.01191 0.00000 0.00012 -0.00010 0.00003 -0.01189 D29 3.13957 -0.00001 -0.00052 0.00050 -0.00002 3.13955 D30 1.12315 0.00001 -0.00011 0.00056 0.00045 1.12360 D31 -0.97838 0.00002 0.00021 0.00023 0.00044 -0.97795 D32 -3.04418 -0.00006 0.00009 -0.00012 -0.00002 -3.04421 D33 -3.06870 0.00003 -0.00011 0.00068 0.00057 -3.06813 D34 1.11295 0.00004 0.00020 0.00035 0.00056 1.11350 D35 -0.95285 -0.00004 0.00009 0.00001 0.00010 -0.95275 D36 -0.98583 0.00003 -0.00014 0.00074 0.00060 -0.98523 D37 -3.08736 0.00005 0.00018 0.00041 0.00059 -3.08678 D38 1.13002 -0.00004 0.00006 0.00007 0.00013 1.13015 D39 -0.04897 -0.00002 0.00025 -0.00111 -0.00086 -0.04983 D40 -3.13330 -0.00002 -0.00008 -0.00069 -0.00077 -3.13407 D41 1.98340 -0.00005 -0.00001 -0.00089 -0.00090 1.98251 D42 -1.10093 -0.00005 -0.00033 -0.00047 -0.00080 -1.10173 D43 -2.18826 0.00005 -0.00006 -0.00028 -0.00034 -2.18859 D44 1.01060 0.00005 -0.00038 0.00014 -0.00024 1.01036 D45 0.12667 -0.00003 0.00050 -0.00146 -0.00096 0.12571 D46 -3.00819 -0.00003 0.00042 -0.00128 -0.00087 -3.00905 D47 -1.91578 0.00004 0.00051 -0.00118 -0.00067 -1.91645 D48 1.23255 0.00004 0.00043 -0.00101 -0.00058 1.23197 D49 2.26050 -0.00008 0.00050 -0.00174 -0.00123 2.25926 D50 -0.87436 -0.00008 0.00042 -0.00156 -0.00114 -0.87550 D51 -3.10659 -0.00001 -0.00011 0.00013 0.00002 -3.10658 D52 -0.03076 -0.00001 0.00046 -0.00094 -0.00048 -0.03123 D53 -0.02054 0.00000 0.00021 -0.00027 -0.00007 -0.02061 D54 3.05530 0.00000 0.00078 -0.00134 -0.00056 3.05474 D55 0.05627 0.00001 0.00029 -0.00023 0.00006 0.05633 D56 -3.13119 -0.00001 0.00029 -0.00048 -0.00018 -3.13138 D57 -3.02910 0.00001 -0.00002 0.00017 0.00015 -3.02895 D58 0.06662 -0.00001 -0.00002 -0.00007 -0.00009 0.06653 D59 -3.13537 0.00000 0.00020 -0.00023 -0.00004 -3.13541 D60 -0.05599 0.00000 -0.00027 0.00043 0.00017 -0.05582 D61 0.06960 0.00001 -0.00035 0.00078 0.00043 0.07004 D62 -3.13420 0.00000 -0.00081 0.00145 0.00063 -3.13356 D63 -3.11920 -0.00000 -0.00034 0.00045 0.00010 -3.11910 D64 0.08890 0.00000 -0.00011 0.00019 0.00008 0.08898 D65 0.08534 -0.00000 0.00013 -0.00023 -0.00010 0.08524 D66 -2.98974 0.00000 0.00036 -0.00048 -0.00012 -2.98986 D67 -0.03869 -0.00000 0.00007 -0.00013 -0.00006 -0.03875 D68 3.03325 -0.00001 -0.00018 0.00014 -0.00004 3.03322 D69 3.05780 -0.00001 -0.00012 0.00003 -0.00009 3.05771 D70 -0.03682 0.00001 -0.00012 0.00028 0.00016 -0.03666 D71 0.06670 -0.00003 -0.00042 0.00022 -0.00020 0.06650 D72 -3.12472 0.00000 0.00045 -0.00064 -0.00019 -3.12491 D73 -3.08153 -0.00003 -0.00034 0.00005 -0.00029 -3.08181 D74 0.01023 0.00000 0.00053 -0.00081 -0.00028 0.00995 D75 0.00888 -0.00005 -0.00183 0.00155 -0.00029 0.00860 D76 3.13994 -0.00004 -0.00115 0.00091 -0.00023 3.13971 D77 -3.12550 -0.00000 -0.00026 0.00027 0.00001 -3.12549 D78 0.00556 0.00001 0.00043 -0.00037 0.00006 0.00562 D79 -3.08007 0.00001 0.00055 -0.00068 -0.00012 -3.08020 D80 0.06117 0.00000 0.00047 -0.00056 -0.00009 0.06108 D81 0.07257 -0.00001 -0.00017 -0.00001 -0.00018 0.07239 D82 -3.06937 -0.00001 -0.00025 0.00010 -0.00015 -3.06952 D83 -3.13916 -0.00000 -0.00003 0.00004 0.00001 -3.13914 D84 0.00818 -0.00000 -0.00004 0.00005 0.00001 0.00820 D85 0.00278 0.00000 0.00005 -0.00008 -0.00002 0.00276 D86 -3.13306 -0.00000 0.00005 -0.00007 -0.00002 -3.13308 D87 3.13937 0.00000 0.00004 -0.00005 -0.00001 3.13936 D88 -0.00141 0.00000 0.00008 -0.00011 -0.00003 -0.00144 D89 -0.00256 0.00000 -0.00004 0.00006 0.00002 -0.00254 D90 3.13984 0.00000 -0.00000 0.00000 0.00000 3.13985 D91 -0.00104 -0.00000 -0.00003 0.00004 0.00001 -0.00103 D92 -3.14059 -0.00000 -0.00002 0.00002 -0.00000 -3.14059 D93 3.13492 0.00000 -0.00002 0.00003 0.00001 3.13493 D94 -0.00463 -0.00000 -0.00001 0.00001 -0.00000 -0.00463 D95 -0.00097 -0.00000 -0.00001 0.00001 -0.00001 -0.00098 D96 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D97 3.13859 -0.00000 -0.00003 0.00003 0.00000 3.13860 D98 -0.00202 -0.00000 -0.00001 -0.00001 -0.00002 -0.00204 D99 0.00118 0.00000 0.00003 -0.00002 0.00001 0.00120 D100 -3.14094 -0.00000 0.00001 -0.00002 -0.00001 -3.14095 D101 -3.14139 0.00000 0.00002 0.00002 0.00004 -3.14135 D102 -0.00033 0.00000 -0.00001 0.00002 0.00002 -0.00031 D103 0.00060 -0.00000 -0.00001 -0.00001 -0.00002 0.00058 D104 3.14137 -0.00000 -0.00004 0.00004 0.00000 3.14137 D105 -3.14045 0.00000 0.00001 -0.00002 -0.00000 -3.14046 D106 0.00032 0.00000 -0.00002 0.00004 0.00002 0.00034 Item Value Threshold Converged? Maximum Force 0.000610 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.016000 0.000006 NO RMS Displacement 0.001612 0.000004 NO Predicted change in Energy=-3.713563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178239 5.322890 7.731023 2 9 0 -0.340845 7.442576 1.381353 3 9 0 2.915984 10.184510 4.811173 4 8 0 2.684013 5.923783 5.015849 5 1 0 1.732635 5.741486 4.995349 6 7 0 5.233487 6.058848 1.636171 7 7 0 4.966698 8.136035 2.516702 8 7 0 4.760273 7.180262 3.467224 9 7 0 1.865474 7.707881 8.760155 10 7 0 -0.068737 9.178477 15.989655 11 6 0 5.245169 7.410488 1.445110 12 6 0 4.921429 5.953591 2.916636 13 6 0 4.394110 7.545034 4.819911 14 6 0 2.881269 7.327310 5.121862 15 6 0 1.988318 8.115448 4.089177 16 6 0 1.183193 7.419000 3.177690 17 6 0 0.434980 8.131928 2.247146 18 6 0 0.410736 9.532537 2.235496 19 6 0 1.240406 10.187608 3.119432 20 6 0 2.026497 9.511163 4.009392 21 6 0 2.526960 7.836994 6.468859 22 6 0 2.184215 7.111480 7.599861 23 6 0 1.745392 5.480907 9.373499 24 6 0 1.628455 6.823889 9.750738 25 6 0 1.266402 7.307759 11.097668 26 6 0 1.082509 6.424878 12.175241 27 6 0 0.739212 6.900615 13.433881 28 6 0 0.573420 8.280624 13.639281 29 6 0 0.757397 9.172200 12.568712 30 6 0 1.100281 8.686604 11.314076 31 6 0 0.219113 8.775186 14.936908 32 1 0 5.471185 7.871284 0.493447 33 1 0 4.799916 5.040582 3.480272 34 1 0 1.168598 6.337513 3.132554 35 1 0 -0.296033 10.044096 1.585135 36 1 0 2.526310 8.913091 6.598411 37 1 0 1.590563 4.602671 9.983613 38 1 0 1.211298 5.356349 12.041642 39 1 0 0.600145 6.212396 14.260106 40 1 0 0.630056 10.237350 12.727249 41 1 0 1.243295 9.368838 10.484726 42 1 0 4.647672 8.594176 4.953629 43 1 0 4.965308 6.935661 5.524983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152424 0.000000 3 F 5.718841 5.467065 0.000000 4 O 2.826491 4.966493 4.271942 0.000000 5 H 2.803159 4.500444 4.601597 0.968902 0.000000 6 N 6.857361 5.749157 5.698468 4.235597 4.862176 7 N 6.548163 5.471738 3.696792 4.043569 4.726173 8 N 5.319466 5.517343 3.772679 2.878861 3.683997 9 N 2.616317 7.706163 4.778255 4.227628 4.249485 10 N 9.387196 14.713595 11.613748 11.772641 11.659015 11 C 7.299098 5.586470 4.944762 4.638964 5.265705 12 C 5.576845 5.680290 5.050916 3.068162 3.812406 13 C 4.280488 5.852690 3.025188 2.364588 3.219784 14 C 3.364472 4.938291 2.874251 1.421280 1.962194 15 C 4.593201 3.634566 2.379676 2.479134 2.553863 16 C 5.110444 2.355860 3.649503 2.804810 2.533737 17 C 6.403324 1.351558 4.116151 4.195207 3.866618 18 C 7.144649 2.379574 3.651772 5.091292 4.871988 19 C 6.768440 3.613375 2.381083 4.884731 4.850706 20 C 5.604926 4.097554 1.373840 3.783461 3.907548 21 C 2.834675 5.853425 2.900016 2.407546 2.682039 22 C 1.793403 6.719776 4.213760 2.887480 2.977296 23 C 1.705888 8.489695 6.656499 4.479538 4.385917 24 C 2.575753 8.620181 6.111531 4.933920 4.878132 25 C 4.013160 9.849274 7.107520 6.396369 6.317348 26 C 4.708086 10.934791 8.469118 7.353421 7.241584 27 C 6.089549 12.112955 9.480159 8.694810 8.575506 28 C 6.799349 12.320512 9.329946 9.185471 9.083423 29 C 6.343438 11.373422 8.115644 8.444512 8.371183 30 C 5.031385 10.113527 6.915797 7.057553 6.999993 31 C 8.226864 13.632405 10.573071 10.612900 10.503746 32 H 8.349870 5.895071 5.524746 5.658022 6.227352 33 H 5.002177 6.049996 5.637418 2.759545 3.492125 34 H 4.816093 2.562478 4.546482 2.452438 2.035531 35 H 8.135340 2.609873 4.554568 6.134122 5.852991 36 H 3.780675 6.131940 2.227683 3.386050 3.641264 37 H 2.436850 9.262520 7.724493 5.255440 5.118580 38 H 4.417864 10.972842 8.859841 7.200877 7.076042 39 H 6.775731 12.971549 10.508242 9.480617 9.345589 40 H 7.177120 11.725304 8.239692 9.071454 9.011701 41 H 4.982639 9.438823 5.970965 6.622136 6.597757 42 H 4.951094 6.242807 2.355461 3.315242 4.078850 43 H 3.903255 6.751436 3.906952 2.547042 3.486651 6 7 8 9 10 6 N 0.000000 7 N 2.271831 0.000000 8 N 2.198693 1.363673 0.000000 9 N 8.050712 6.984384 6.055854 0.000000 10 N 15.616279 14.420914 13.569211 7.626893 0.000000 11 C 1.365126 1.323735 2.092145 8.063539 15.585480 12 C 1.322138 2.219248 1.354194 6.823717 14.359857 13 C 3.612410 2.445795 1.448067 4.684660 12.138712 14 C 4.392262 3.433644 2.508009 3.796557 11.412199 15 C 4.558285 3.368063 2.990842 4.690334 12.123649 16 C 4.542155 3.907166 3.596711 5.631418 12.992672 17 C 5.262757 4.539729 4.593737 6.681722 13.791503 18 C 5.973661 4.773476 5.095962 6.929416 13.767067 19 C 5.932235 4.296217 4.642688 6.193344 12.975933 20 C 5.275930 3.572658 3.633261 5.084044 12.166651 21 C 5.817384 4.654169 3.798526 2.388362 9.959055 22 C 6.780242 5.884762 4.870267 1.342972 8.929553 23 C 8.506884 8.027589 6.845540 2.313012 7.793369 24 C 8.912224 8.074458 7.029782 1.348657 6.881034 25 C 10.335254 9.381429 8.393276 2.446008 5.404971 26 C 11.332987 10.549993 9.482938 3.731212 4.843287 27 C 12.652788 11.772116 10.750879 4.874819 3.517587 28 C 13.066261 11.959664 11.054922 5.079696 2.596683 29 C 12.216742 10.946906 10.140410 4.228140 3.519289 30 C 10.846674 9.625284 8.788498 2.840058 4.844542 31 C 14.471767 13.312010 12.438633 6.480889 1.163519 32 H 2.155746 2.101942 3.134686 9.020328 16.508542 33 H 2.150711 3.246246 2.140087 6.603227 14.046730 34 H 4.340523 4.247295 3.704371 5.833818 13.225245 35 H 6.816186 5.674931 6.108194 7.849263 14.432296 36 H 6.332403 4.818678 4.218723 2.561713 9.746803 37 H 9.223401 8.923996 7.691187 3.348844 7.730707 38 H 11.177895 10.609155 9.457406 4.089720 5.642159 39 H 13.448241 12.675753 11.607314 5.838407 3.498053 40 H 12.714694 11.290583 10.590210 4.864391 3.500403 41 H 10.255466 8.881044 8.148886 2.473869 5.662324 42 H 4.216230 2.500057 2.054564 4.797477 12.015814 43 H 3.995445 3.238928 2.082365 4.546607 11.827138 11 12 13 14 15 11 C 0.000000 12 C 2.095888 0.000000 13 C 3.483057 2.536378 0.000000 14 C 4.371893 3.303389 1.557968 0.000000 15 C 4.253838 3.827743 2.578212 1.576376 0.000000 16 C 4.416056 4.023677 3.608706 2.582959 1.401455 17 C 4.929671 5.032056 4.757969 3.859499 2.409608 18 C 5.338496 5.798203 5.147488 4.392911 2.816566 19 C 5.153045 5.614086 4.452042 3.857909 2.406995 20 C 4.620415 4.714984 3.182483 2.595658 1.398515 21 C 5.727881 4.679634 2.508090 1.483143 2.455719 22 C 6.880392 5.546679 3.577670 2.583204 3.656668 23 C 8.878687 7.211222 5.657870 4.772404 5.909642 24 C 9.077894 7.635839 5.699294 4.821770 5.818152 25 C 10.440930 9.062135 7.017770 6.190189 7.091718 26 C 11.551401 10.034001 8.143852 7.334853 8.310411 27 C 12.817732 11.357828 9.379448 8.594192 9.505766 28 C 13.087406 11.802347 9.639505 8.875889 9.655760 29 C 12.123458 10.993688 8.713051 7.960529 8.633330 30 C 10.779845 9.622242 7.370662 6.585067 7.301643 31 C 14.462097 13.212120 11.013514 10.272222 11.010840 32 H 1.081240 3.138730 4.470439 5.331585 5.011911 33 H 3.155406 1.079831 2.869075 3.406633 4.210777 34 H 4.540614 3.778592 3.835258 2.805403 2.179019 35 H 6.136808 6.762177 6.221457 5.475821 3.899766 36 H 6.017185 5.296292 2.919472 2.195653 2.687363 37 H 9.702886 7.928544 6.571239 5.720682 6.873295 38 H 11.522937 9.868511 8.189873 7.386260 8.453288 39 H 13.683413 12.141449 10.260964 9.484412 10.440135 40 H 12.513076 11.533196 9.162022 8.448562 8.997979 41 H 10.077936 9.081221 6.733797 5.967504 6.559656 42 H 3.750710 3.346188 1.087600 2.180236 2.837008 43 H 4.116934 2.787447 1.093036 2.158498 3.509402 16 17 18 19 20 16 C 0.000000 17 C 1.390684 0.000000 18 C 2.439561 1.400867 0.000000 19 C 2.769812 2.373903 1.377974 0.000000 20 C 2.404170 2.746038 2.399551 1.366581 0.000000 21 C 3.579416 4.720829 5.027388 4.289437 3.016999 22 C 4.544470 5.722996 6.146800 5.516120 4.321437 23 C 6.516159 7.715568 8.315533 7.843558 6.715328 24 C 6.614936 7.709684 8.080747 7.445764 6.351609 25 C 7.921197 8.927612 9.177140 8.482126 7.461662 26 C 9.052864 10.094572 10.435868 9.807688 8.780510 27 C 10.278877 11.258407 11.508203 10.837130 9.863725 28 C 10.514709 11.393946 11.473451 10.712081 9.816335 29 C 9.562756 10.378864 10.345306 9.515946 8.659530 30 C 8.234954 9.108211 9.143943 8.332157 7.409196 31 C 11.876359 12.707889 12.725414 11.945322 11.100401 32 H 5.079035 5.339172 5.603806 5.491871 5.188155 33 H 4.339252 5.489051 6.402501 6.268348 5.287524 34 H 1.082527 2.131213 3.404005 3.850787 3.402483 35 H 3.408148 2.151517 1.088203 2.176077 3.399292 36 H 3.967065 4.890540 4.888189 3.921892 2.703798 37 H 7.376872 8.581605 9.258989 8.856134 7.744330 38 H 9.100822 10.209733 10.688402 10.146317 9.079872 39 H 11.163144 12.166474 12.475996 11.845964 10.862481 40 H 9.972118 10.691277 10.517687 9.627312 8.858805 41 H 7.562953 8.369052 8.292753 7.410665 6.524080 42 H 4.066646 5.028468 5.120585 4.184825 2.933088 43 H 4.477476 5.718316 6.189395 5.498793 4.191281 21 22 23 24 25 21 C 0.000000 22 C 1.386726 0.000000 23 C 3.820854 2.448904 0.000000 24 C 3.550271 2.240056 1.399851 0.000000 25 C 4.826487 3.621542 2.557260 1.476291 0.000000 26 C 6.053371 4.755973 3.029893 2.517038 1.405154 27 C 7.251509 6.014008 4.417541 3.789748 2.429318 28 C 7.445004 6.358943 5.235344 4.284384 2.808289 29 C 6.490172 5.565236 4.981080 3.770183 2.428825 30 C 5.121853 4.177478 3.802433 2.488514 1.405575 31 C 8.826903 7.775719 6.643291 5.717532 4.241452 32 H 6.661471 7.866549 9.922236 10.077750 11.421352 33 H 4.681655 5.301087 6.652378 7.249627 8.697732 34 H 3.901861 4.646216 6.325809 6.651946 8.024586 35 H 6.057339 7.136441 9.254660 8.986126 10.020830 36 H 1.083868 2.089433 4.482280 3.886910 4.940423 37 H 4.867358 3.511242 1.080514 2.233713 2.943417 38 H 6.240230 4.874061 2.723923 2.752442 2.168438 39 H 8.188740 6.904817 5.072041 4.665378 3.412438 40 H 6.966161 6.202949 5.925821 4.637687 3.412180 41 H 4.485703 3.781989 4.074669 2.676537 2.150413 42 H 2.714160 3.907627 6.136035 5.938168 7.130012 43 H 2.765654 3.474264 5.224485 5.385544 6.698894 26 27 28 29 30 26 C 0.000000 27 C 1.388652 0.000000 28 C 2.417929 1.405027 0.000000 29 C 2.794332 2.430833 1.405302 0.000000 30 C 2.420191 2.795301 2.418467 1.388338 0.000000 31 C 3.727762 2.458376 1.433165 2.460838 3.729506 32 H 12.562519 13.812626 14.034551 13.027824 11.698528 33 H 9.557085 10.909784 11.470249 10.770885 9.399429 34 H 9.043518 10.325638 10.701459 9.861318 8.512355 35 H 11.276057 12.302277 12.213445 11.068373 9.921934 36 H 6.275093 7.346253 7.334006 6.232229 4.931769 37 H 2.895133 4.231985 5.284490 5.315778 4.323080 38 H 1.084523 2.132124 3.392746 3.878730 3.410612 39 H 2.150462 1.084266 2.159561 3.412621 3.879554 40 H 3.878707 3.412484 2.159580 1.084387 2.150112 41 H 3.398616 3.878626 3.403551 2.148897 1.083382 42 H 8.340738 9.489936 9.598875 8.570754 7.283393 43 H 7.717704 8.967262 9.324133 8.504277 7.177592 31 32 33 34 35 31 C 0.000000 32 H 15.395288 0.000000 33 H 12.891297 4.169484 0.000000 34 H 12.090763 5.275377 3.871615 0.000000 35 H 13.421824 6.258890 7.388869 4.275326 0.000000 36 H 8.652902 6.857714 5.467028 4.526494 5.863253 37 H 6.620113 10.761334 7.265339 7.079882 10.183457 38 H 4.588621 12.563135 9.288431 8.963054 11.557922 39 H 2.677898 14.696934 11.628244 11.142765 13.271773 40 H 2.681304 13.367899 11.397399 10.370965 11.182205 41 H 4.606875 10.951867 8.969154 7.952920 9.056944 42 H 10.922946 4.592818 3.849934 4.529105 6.155423 43 H 10.700213 5.142729 2.792762 4.527306 7.270934 36 37 38 39 40 36 H 0.000000 37 H 5.560120 0.000000 38 H 6.633885 2.224266 0.000000 39 H 8.348978 4.675526 2.455180 0.000000 40 H 6.550732 6.340325 4.963071 4.307064 0.000000 41 H 4.117922 4.805003 4.304076 4.962888 2.481790 42 H 2.703181 7.111875 8.516579 10.424292 8.903394 43 H 3.318311 6.058971 7.684638 9.791841 9.031511 41 42 43 41 H 0.000000 42 H 6.540865 0.000000 43 H 6.661290 1.782698 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102976 0.0577494 0.0545978 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1339181014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000269 -0.000678 0.000806 Rot= 1.000000 0.000031 -0.000004 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3371 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2328. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 1539. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576323 A.U. after 9 cycles NFock= 9 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 -0.000068672 -0.000032051 -0.000018959 2 9 0.000023654 0.000010671 0.000037887 3 9 -0.000024402 0.000045748 -0.000055175 4 8 -0.000131224 -0.000113546 0.000014761 5 1 0.000114874 0.000012247 -0.000036073 6 7 -0.000043385 -0.000129130 0.000006892 7 7 -0.000065149 0.000152336 0.000013312 8 7 0.000030979 0.000002997 -0.000077701 9 7 -0.000023317 0.000004281 -0.000072700 10 7 -0.000001719 -0.000095176 0.000055049 11 6 0.000024418 -0.000058268 0.000218484 12 6 0.000029170 -0.000014953 -0.000140732 13 6 0.000028473 0.000014141 -0.000017460 14 6 0.000053281 0.000146961 -0.000049891 15 6 -0.000031177 -0.000112615 -0.000013270 16 6 0.000021523 0.000023782 0.000016505 17 6 -0.000018919 -0.000097396 -0.000055403 18 6 0.000015633 0.000114268 0.000008549 19 6 0.000009153 -0.000064328 0.000011407 20 6 -0.000028598 0.000127638 0.000011944 21 6 -0.000002394 0.000004156 0.000045239 22 6 0.000051937 0.000046115 0.000035779 23 6 0.000056717 0.000003311 0.000064186 24 6 -0.000029358 -0.000057046 -0.000013299 25 6 -0.000004634 -0.000017685 0.000014963 26 6 -0.000000115 -0.000037365 0.000022920 27 6 0.000007216 -0.000037787 -0.000015460 28 6 -0.000004501 -0.000112286 0.000063702 29 6 0.000004131 0.000047831 -0.000021595 30 6 -0.000009357 0.000051210 0.000034765 31 6 0.000010738 0.000196798 -0.000131120 32 1 -0.000014735 -0.000011562 0.000040454 33 1 0.000010060 0.000023369 -0.000020307 34 1 -0.000003474 0.000000709 0.000008218 35 1 0.000003007 -0.000007330 0.000017880 36 1 0.000008200 -0.000034851 0.000009504 37 1 0.000007042 0.000022733 -0.000010654 38 1 -0.000004541 0.000027476 0.000007768 39 1 0.000005285 0.000004094 -0.000021182 40 1 0.000003544 -0.000015522 -0.000007369 41 1 -0.000006645 -0.000008348 0.000024093 42 1 0.000004518 -0.000043018 0.000016107 43 1 -0.000007239 0.000017385 -0.000022019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218484 RMS 0.000056257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237245 RMS 0.000041097 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= -2.56D-06 DEPred=-3.71D-06 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.2894D-01 3.3074D-02 Trust test= 6.88D-01 RLast= 1.10D-02 DXMaxT set to 7.67D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00858 0.00935 0.01076 0.01079 Eigenvalues --- 0.01232 0.01451 0.01490 0.01601 0.01644 Eigenvalues --- 0.01685 0.01733 0.01762 0.01956 0.01994 Eigenvalues --- 0.02020 0.02021 0.02060 0.02086 0.02093 Eigenvalues --- 0.02115 0.02129 0.02130 0.02152 0.02162 Eigenvalues --- 0.02165 0.02167 0.02229 0.02243 0.02256 Eigenvalues --- 0.02301 0.02410 0.02432 0.02448 0.02851 Eigenvalues --- 0.03265 0.04289 0.05461 0.06645 0.07221 Eigenvalues --- 0.07803 0.07900 0.09494 0.12737 0.13725 Eigenvalues --- 0.15573 0.15974 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16016 0.16056 Eigenvalues --- 0.16450 0.17232 0.19408 0.22023 0.22183 Eigenvalues --- 0.22894 0.22972 0.23464 0.23573 0.23681 Eigenvalues --- 0.23705 0.23979 0.24661 0.24933 0.24961 Eigenvalues --- 0.24989 0.24999 0.25155 0.25210 0.25733 Eigenvalues --- 0.25947 0.26464 0.27273 0.30790 0.33012 Eigenvalues --- 0.33697 0.34341 0.34611 0.34999 0.35026 Eigenvalues --- 0.35244 0.35360 0.35380 0.35401 0.35552 Eigenvalues --- 0.35598 0.35847 0.35878 0.35930 0.36934 Eigenvalues --- 0.38659 0.40580 0.41038 0.41169 0.41870 Eigenvalues --- 0.43028 0.43191 0.43728 0.44753 0.44814 Eigenvalues --- 0.45579 0.45780 0.46109 0.46162 0.47560 Eigenvalues --- 0.48028 0.49068 0.49650 0.50559 0.51097 Eigenvalues --- 0.52272 0.52848 0.53703 0.54921 0.55296 Eigenvalues --- 0.58728 0.63766 1.25580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.78860118D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.73498 0.14672 0.14570 -0.02740 Iteration 1 RMS(Cart)= 0.00091038 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38904 0.00004 -0.00003 0.00017 0.00014 3.38918 R2 3.22366 0.00002 -0.00006 0.00018 0.00013 3.22379 R3 2.55407 -0.00004 0.00005 -0.00017 -0.00011 2.55396 R4 2.59618 -0.00003 -0.00005 -0.00007 -0.00012 2.59606 R5 1.83096 -0.00011 -0.00009 0.00003 -0.00006 1.83090 R6 2.68583 0.00010 -0.00006 0.00030 0.00023 2.68607 R7 2.57971 0.00003 0.00002 0.00001 0.00003 2.57974 R8 2.49848 -0.00016 -0.00000 -0.00015 -0.00015 2.49833 R9 2.57697 -0.00008 -0.00006 0.00004 -0.00002 2.57695 R10 2.50150 -0.00003 0.00000 -0.00005 -0.00004 2.50146 R11 2.55906 0.00007 -0.00002 0.00011 0.00009 2.55915 R12 2.73645 -0.00004 0.00004 -0.00013 -0.00009 2.73636 R13 2.53785 -0.00003 0.00001 -0.00009 -0.00008 2.53777 R14 2.54859 0.00004 0.00005 0.00001 0.00006 2.54865 R15 2.19873 0.00002 0.00001 -0.00000 0.00000 2.19874 R16 2.04325 -0.00004 -0.00002 -0.00003 -0.00005 2.04320 R17 2.04058 -0.00003 -0.00002 -0.00001 -0.00003 2.04055 R18 2.94413 -0.00001 0.00003 -0.00009 -0.00006 2.94407 R19 2.05527 -0.00004 -0.00001 -0.00004 -0.00005 2.05522 R20 2.06554 -0.00003 -0.00002 -0.00000 -0.00003 2.06551 R21 2.97892 0.00004 0.00008 0.00002 0.00009 2.97901 R22 2.80273 0.00005 -0.00005 0.00013 0.00007 2.80281 R23 2.64837 -0.00003 -0.00002 -0.00002 -0.00003 2.64833 R24 2.64281 0.00015 -0.00003 0.00024 0.00022 2.64303 R25 2.62801 -0.00001 -0.00001 0.00001 -0.00000 2.62801 R26 2.04568 -0.00000 -0.00003 0.00004 0.00001 2.04569 R27 2.64725 0.00006 -0.00001 0.00012 0.00012 2.64737 R28 2.60399 -0.00004 0.00004 -0.00018 -0.00014 2.60385 R29 2.05641 -0.00002 -0.00001 -0.00001 -0.00002 2.05638 R30 2.58246 -0.00005 0.00003 -0.00013 -0.00009 2.58237 R31 2.62053 0.00001 0.00006 -0.00005 0.00001 2.62054 R32 2.04821 -0.00003 0.00001 -0.00006 -0.00005 2.04816 R33 2.64533 -0.00003 -0.00000 -0.00009 -0.00009 2.64525 R34 2.04187 -0.00003 -0.00001 -0.00002 -0.00003 2.04184 R35 2.78979 0.00003 0.00000 0.00004 0.00004 2.78983 R36 2.65536 0.00001 0.00001 0.00000 0.00001 2.65537 R37 2.65615 0.00004 -0.00002 0.00009 0.00007 2.65622 R38 2.62417 -0.00003 0.00003 -0.00009 -0.00006 2.62411 R39 2.04945 -0.00003 -0.00003 -0.00000 -0.00003 2.04942 R40 2.65512 0.00003 -0.00001 0.00005 0.00004 2.65516 R41 2.04896 -0.00002 -0.00002 0.00000 -0.00002 2.04895 R42 2.65564 0.00001 -0.00000 0.00002 0.00002 2.65565 R43 2.70829 -0.00004 0.00001 -0.00007 -0.00006 2.70823 R44 2.62358 -0.00005 0.00002 -0.00009 -0.00007 2.62351 R45 2.04919 -0.00002 -0.00002 0.00001 -0.00001 2.04918 R46 2.04729 -0.00002 -0.00001 -0.00003 -0.00003 2.04726 A1 1.54968 0.00000 0.00005 -0.00010 -0.00005 1.54963 A2 1.90038 0.00002 0.00009 -0.00010 -0.00001 1.90038 A3 1.78891 -0.00011 -0.00015 -0.00000 -0.00016 1.78876 A4 1.78436 -0.00016 -0.00015 -0.00008 -0.00023 1.78413 A5 1.91078 0.00008 0.00008 0.00001 0.00010 1.91087 A6 2.10929 -0.00008 -0.00002 -0.00015 -0.00017 2.10912 A7 2.26279 0.00000 -0.00006 0.00013 0.00007 2.26286 A8 1.96624 0.00001 0.00005 -0.00006 -0.00001 1.96622 A9 2.01262 0.00017 0.00018 0.00009 0.00026 2.01289 A10 2.14950 -0.00008 -0.00009 -0.00002 -0.00011 2.14939 A11 2.12104 -0.00009 -0.00009 -0.00006 -0.00015 2.12089 A12 1.92809 0.00003 0.00004 -0.00001 0.00003 1.92812 A13 2.21353 -0.00002 -0.00000 -0.00003 -0.00004 2.21350 A14 2.14156 -0.00001 -0.00004 0.00004 0.00000 2.14157 A15 1.97293 -0.00004 0.00004 -0.00014 -0.00010 1.97283 A16 1.87433 0.00002 -0.00005 0.00019 0.00015 1.87447 A17 1.90709 0.00000 -0.00000 -0.00004 -0.00004 1.90705 A18 1.91491 0.00002 -0.00001 0.00013 0.00011 1.91503 A19 1.88022 0.00001 0.00004 -0.00010 -0.00005 1.88017 A20 1.91415 -0.00001 -0.00002 -0.00005 -0.00007 1.91408 A21 1.83207 -0.00003 0.00002 -0.00027 -0.00025 1.83182 A22 1.94576 -0.00004 -0.00005 -0.00018 -0.00023 1.94554 A23 1.95406 0.00001 0.00021 -0.00040 -0.00019 1.95387 A24 1.93180 0.00005 -0.00009 0.00038 0.00029 1.93209 A25 1.93903 -0.00000 -0.00011 0.00032 0.00020 1.93923 A26 1.86276 0.00001 0.00001 0.00016 0.00018 1.86294 A27 2.09791 -0.00012 -0.00002 -0.00025 -0.00027 2.09764 A28 2.11867 0.00016 -0.00001 0.00032 0.00031 2.11899 A29 2.06523 -0.00003 0.00004 -0.00007 -0.00004 2.06519 A30 2.08234 0.00004 0.00000 0.00012 0.00012 2.08246 A31 2.13097 -0.00002 -0.00006 -0.00001 -0.00006 2.13091 A32 2.06804 -0.00001 0.00007 -0.00013 -0.00006 2.06797 A33 2.06690 -0.00001 -0.00000 0.00000 -0.00000 2.06689 A34 2.08827 0.00002 0.00001 0.00005 0.00006 2.08833 A35 2.12637 -0.00002 -0.00002 -0.00004 -0.00007 2.12630 A36 2.04828 -0.00001 0.00002 -0.00015 -0.00013 2.04815 A37 2.07855 0.00001 -0.00003 0.00010 0.00008 2.07863 A38 2.15430 0.00000 0.00000 0.00004 0.00005 2.15434 A39 2.12795 0.00005 -0.00001 0.00033 0.00031 2.12827 A40 2.06408 0.00010 0.00001 0.00028 0.00029 2.06437 A41 2.10585 -0.00008 0.00003 -0.00013 -0.00010 2.10575 A42 2.11233 -0.00003 -0.00003 -0.00018 -0.00020 2.11212 A43 2.23951 0.00004 0.00020 -0.00020 -0.00001 2.23950 A44 2.03743 -0.00001 -0.00010 0.00017 0.00007 2.03751 A45 2.00623 -0.00003 -0.00010 0.00003 -0.00007 2.00616 A46 1.95943 -0.00001 -0.00006 0.00008 0.00002 1.95944 A47 2.19229 0.00004 0.00010 -0.00008 0.00002 2.19232 A48 2.13054 -0.00002 -0.00003 0.00000 -0.00002 2.13052 A49 1.94930 -0.00000 -0.00000 -0.00000 -0.00001 1.94929 A50 2.09987 0.00001 -0.00004 0.00007 0.00003 2.09990 A51 2.23399 -0.00000 0.00004 -0.00007 -0.00003 2.23396 A52 2.00008 0.00000 -0.00004 0.00009 0.00005 2.00013 A53 2.09255 0.00001 0.00002 -0.00003 -0.00001 2.09254 A54 2.19051 -0.00001 0.00002 -0.00005 -0.00003 2.19048 A55 2.12449 -0.00001 -0.00001 -0.00002 -0.00003 2.12446 A56 2.08402 0.00001 0.00000 0.00003 0.00003 2.08405 A57 2.07468 0.00000 0.00001 -0.00001 -0.00000 2.07468 A58 2.10851 -0.00001 -0.00001 0.00001 -0.00000 2.10851 A59 2.10487 0.00001 0.00001 0.00000 0.00001 2.10488 A60 2.06980 -0.00000 -0.00000 -0.00001 -0.00001 2.06978 A61 2.09227 -0.00000 -0.00001 0.00001 -0.00001 2.09227 A62 2.10009 -0.00001 0.00000 -0.00003 -0.00003 2.10006 A63 2.09082 0.00001 0.00001 0.00002 0.00003 2.09085 A64 2.09016 0.00002 0.00003 -0.00001 0.00002 2.09017 A65 2.09494 0.00004 0.00001 0.00002 0.00003 2.09497 A66 2.09809 -0.00006 -0.00004 -0.00001 -0.00005 2.09804 A67 2.09309 -0.00002 -0.00002 0.00001 -0.00001 2.09308 A68 2.09028 0.00001 0.00002 0.00001 0.00003 2.09031 A69 2.09981 0.00000 0.00000 -0.00001 -0.00001 2.09980 A70 2.10766 0.00001 0.00001 -0.00001 0.00000 2.10766 A71 2.07634 0.00001 0.00001 0.00000 0.00001 2.07636 A72 2.09918 -0.00001 -0.00002 0.00001 -0.00002 2.09917 A73 3.14325 -0.00024 -0.00140 -0.00169 -0.00309 3.14016 A74 3.14135 0.00000 -0.00000 0.00031 0.00030 3.14166 D1 -0.00410 -0.00004 -0.00057 -0.00085 -0.00142 -0.00552 D2 3.09187 -0.00002 -0.00033 -0.00078 -0.00111 3.09076 D3 -0.00239 0.00004 0.00057 0.00084 0.00141 -0.00099 D4 3.13235 0.00001 0.00020 0.00023 0.00043 3.13278 D5 -2.92173 0.00001 -0.00026 0.00102 0.00076 -2.92097 D6 -0.82945 0.00003 -0.00038 0.00121 0.00084 -0.82862 D7 1.25597 0.00002 -0.00025 0.00103 0.00078 1.25675 D8 0.00319 -0.00003 -0.00016 -0.00054 -0.00071 0.00248 D9 3.13722 0.00001 0.00005 0.00006 0.00011 3.13733 D10 -0.00477 0.00001 0.00006 0.00026 0.00032 -0.00445 D11 3.13398 0.00001 0.00010 0.00017 0.00027 3.13425 D12 -0.00273 -0.00002 -0.00014 -0.00038 -0.00052 -0.00326 D13 -3.11922 -0.00002 -0.00011 -0.00024 -0.00035 -3.11957 D14 -0.00030 0.00003 0.00019 0.00058 0.00077 0.00047 D15 -3.13447 -0.00000 -0.00002 -0.00001 -0.00003 -3.13450 D16 0.00499 0.00000 0.00005 0.00007 0.00013 0.00512 D17 -3.13389 0.00001 0.00001 0.00016 0.00017 -3.13372 D18 3.11859 -0.00000 0.00002 -0.00009 -0.00007 3.11852 D19 -0.02030 -0.00000 -0.00002 0.00000 -0.00002 -0.02032 D20 1.79977 0.00001 -0.00006 0.00015 0.00008 1.79985 D21 -0.31482 -0.00001 -0.00004 -0.00006 -0.00010 -0.31491 D22 -2.38992 -0.00000 0.00002 -0.00009 -0.00007 -2.38999 D23 -1.31108 0.00001 -0.00003 0.00032 0.00029 -1.31079 D24 2.85752 -0.00000 -0.00000 0.00011 0.00011 2.85763 D25 0.78242 0.00000 0.00006 0.00008 0.00013 0.78255 D26 0.00974 0.00003 0.00040 0.00063 0.00103 0.01077 D27 -3.08809 0.00001 0.00017 0.00056 0.00073 -3.08735 D28 -0.01189 -0.00000 0.00004 0.00003 0.00006 -0.01183 D29 3.13955 -0.00001 -0.00015 -0.00016 -0.00031 3.13924 D30 1.12360 -0.00001 -0.00017 0.00048 0.00031 1.12391 D31 -0.97795 0.00002 -0.00008 0.00066 0.00058 -0.97737 D32 -3.04421 -0.00002 0.00003 0.00001 0.00004 -3.04416 D33 -3.06813 -0.00000 -0.00021 0.00072 0.00051 -3.06762 D34 1.11350 0.00003 -0.00012 0.00090 0.00078 1.11428 D35 -0.95275 -0.00001 -0.00001 0.00025 0.00024 -0.95251 D36 -0.98523 -0.00000 -0.00023 0.00068 0.00046 -0.98477 D37 -3.08678 0.00003 -0.00014 0.00086 0.00073 -3.08605 D38 1.13015 -0.00001 -0.00002 0.00021 0.00019 1.13034 D39 -0.04983 0.00001 0.00034 -0.00088 -0.00054 -0.05037 D40 -3.13407 0.00000 0.00023 -0.00089 -0.00066 -3.13473 D41 1.98251 -0.00002 0.00028 -0.00109 -0.00081 1.98170 D42 -1.10173 -0.00002 0.00017 -0.00110 -0.00093 -1.10266 D43 -2.18859 0.00002 0.00010 -0.00039 -0.00028 -2.18887 D44 1.01036 0.00001 -0.00001 -0.00040 -0.00041 1.00995 D45 0.12571 -0.00000 0.00040 -0.00072 -0.00032 0.12539 D46 -3.00905 -0.00000 0.00036 -0.00079 -0.00042 -3.00948 D47 -1.91645 0.00003 0.00031 -0.00033 -0.00002 -1.91646 D48 1.23197 0.00003 0.00028 -0.00040 -0.00012 1.23185 D49 2.25926 -0.00004 0.00048 -0.00108 -0.00059 2.25867 D50 -0.87550 -0.00004 0.00044 -0.00114 -0.00070 -0.87620 D51 -3.10658 -0.00001 -0.00003 -0.00011 -0.00014 -3.10672 D52 -0.03123 -0.00000 0.00025 -0.00043 -0.00018 -0.03142 D53 -0.02061 0.00000 0.00008 -0.00008 -0.00000 -0.02061 D54 3.05474 0.00001 0.00036 -0.00040 -0.00005 3.05469 D55 0.05633 0.00002 0.00005 0.00041 0.00046 0.05679 D56 -3.13138 0.00000 0.00013 -0.00004 0.00009 -3.13129 D57 -3.02895 0.00002 -0.00006 0.00041 0.00034 -3.02860 D58 0.06653 -0.00000 0.00002 -0.00004 -0.00002 0.06650 D59 -3.13541 0.00001 0.00007 0.00001 0.00008 -3.13533 D60 -0.05582 -0.00000 -0.00012 0.00009 -0.00003 -0.05585 D61 0.07004 0.00000 -0.00020 0.00031 0.00012 0.07015 D62 -3.13356 -0.00001 -0.00038 0.00040 0.00002 -3.13355 D63 -3.11910 -0.00001 -0.00013 0.00010 -0.00004 -3.11913 D64 0.08898 -0.00000 -0.00006 0.00015 0.00009 0.08907 D65 0.08524 0.00000 0.00006 0.00001 0.00007 0.08531 D66 -2.98986 0.00001 0.00013 0.00006 0.00020 -2.98967 D67 -0.03875 -0.00000 0.00004 -0.00014 -0.00010 -0.03885 D68 3.03322 -0.00001 -0.00004 -0.00019 -0.00023 3.03299 D69 3.05771 -0.00001 0.00000 -0.00029 -0.00029 3.05742 D70 -0.03666 0.00000 -0.00008 0.00016 0.00007 -0.03659 D71 0.06650 -0.00001 -0.00007 -0.00020 -0.00026 0.06624 D72 -3.12491 0.00001 0.00019 -0.00012 0.00007 -3.12484 D73 -3.08181 -0.00001 -0.00003 -0.00013 -0.00016 -3.08198 D74 0.00995 0.00001 0.00023 -0.00006 0.00017 0.01013 D75 0.00860 -0.00003 -0.00048 -0.00070 -0.00118 0.00742 D76 3.13971 -0.00002 -0.00028 -0.00050 -0.00078 3.13893 D77 -3.12549 -0.00000 -0.00008 -0.00002 -0.00011 -3.12560 D78 0.00562 0.00001 0.00011 0.00017 0.00029 0.00591 D79 -3.08020 0.00000 0.00020 -0.00006 0.00014 -3.08006 D80 0.06108 0.00000 0.00016 -0.00003 0.00013 0.06121 D81 0.07239 -0.00001 -0.00001 -0.00026 -0.00027 0.07212 D82 -3.06952 -0.00001 -0.00004 -0.00024 -0.00028 -3.06980 D83 -3.13914 -0.00000 -0.00001 0.00001 -0.00000 -3.13915 D84 0.00820 -0.00000 -0.00001 -0.00000 -0.00001 0.00818 D85 0.00276 0.00000 0.00002 -0.00001 0.00001 0.00277 D86 -3.13308 -0.00000 0.00002 -0.00002 -0.00000 -3.13308 D87 3.13936 0.00000 0.00001 0.00000 0.00002 3.13938 D88 -0.00144 0.00000 0.00003 -0.00001 0.00002 -0.00142 D89 -0.00254 -0.00000 -0.00002 0.00002 0.00001 -0.00253 D90 3.13985 0.00000 -0.00000 0.00001 0.00001 3.13985 D91 -0.00103 -0.00000 -0.00001 0.00000 -0.00001 -0.00104 D92 -3.14059 -0.00000 -0.00001 -0.00001 -0.00001 -3.14060 D93 3.13493 0.00000 -0.00001 0.00001 0.00000 3.13493 D94 -0.00463 0.00000 -0.00000 0.00000 0.00000 -0.00463 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00001 -0.00098 D96 3.14157 0.00000 0.00001 -0.00002 -0.00001 3.14156 D97 3.13860 -0.00000 -0.00001 0.00001 -0.00000 3.13859 D98 -0.00204 0.00000 0.00000 -0.00001 -0.00001 -0.00205 D99 0.00120 0.00000 0.00001 0.00002 0.00002 0.00122 D100 -3.14095 -0.00000 0.00001 -0.00001 -0.00000 -3.14095 D101 -3.14135 0.00000 -0.00001 0.00003 0.00003 -3.14132 D102 -0.00031 -0.00000 -0.00001 0.00001 0.00000 -0.00031 D103 0.00058 -0.00000 0.00000 -0.00003 -0.00002 0.00056 D104 3.14137 -0.00000 -0.00001 -0.00001 -0.00002 3.14135 D105 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14045 D106 0.00034 -0.00000 -0.00001 0.00001 0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000237 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.006169 0.000006 NO RMS Displacement 0.000911 0.000004 NO Predicted change in Energy=-8.941068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176324 5.323216 7.730510 2 9 0 -0.339573 7.441390 1.380720 3 9 0 2.915021 10.185899 4.810594 4 8 0 2.683794 5.924249 5.016006 5 1 0 1.732409 5.742251 4.994681 6 7 0 5.232558 6.058685 1.636135 7 7 0 4.967283 8.136007 2.517279 8 7 0 4.760271 7.180043 3.467464 9 7 0 1.864735 7.708249 8.760014 10 7 0 -0.067594 9.175212 15.991329 11 6 0 5.245708 7.410420 1.445729 12 6 0 4.920435 5.953357 2.916499 13 6 0 4.394354 7.544797 4.820171 14 6 0 2.881401 7.327857 5.121959 15 6 0 1.988559 8.115866 4.089006 16 6 0 1.184050 7.418960 3.177352 17 6 0 0.435643 8.131304 2.246517 18 6 0 0.410581 9.531960 2.234757 19 6 0 1.239707 10.187386 3.118824 20 6 0 2.025993 9.511710 4.009118 21 6 0 2.526964 7.837473 6.468991 22 6 0 2.183567 7.111905 7.599764 23 6 0 1.745190 5.481263 9.373503 24 6 0 1.627919 6.824198 9.750634 25 6 0 1.266170 7.308039 11.097680 26 6 0 1.082674 6.425103 12.175282 27 6 0 0.739672 6.900755 13.433999 28 6 0 0.573785 8.280764 13.639478 29 6 0 0.757383 9.172408 12.568890 30 6 0 1.099953 8.686894 11.314179 31 6 0 0.219771 8.775284 14.937165 32 1 0 5.472112 7.871312 0.494235 33 1 0 4.798147 5.040296 3.479848 34 1 0 1.170115 6.337453 3.132285 35 1 0 -0.296402 10.043126 1.584340 36 1 0 2.526869 8.913506 6.598841 37 1 0 1.590648 4.603066 9.983716 38 1 0 1.211536 5.356604 12.041632 39 1 0 0.600908 6.212481 14.260216 40 1 0 0.629971 10.237538 12.727477 41 1 0 1.242648 9.369166 10.484830 42 1 0 4.648639 8.593691 4.954259 43 1 0 4.965102 6.934854 5.525092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150960 0.000000 3 F 5.719901 5.467060 0.000000 4 O 2.826181 4.965659 4.272858 0.000000 5 H 2.803107 4.498989 4.602007 0.968872 0.000000 6 N 6.857323 5.746804 5.699303 4.235303 4.861173 7 N 6.548207 5.471469 3.697719 4.043492 4.725674 8 N 5.319600 5.516449 3.774137 2.878672 3.683421 9 N 2.616361 7.706112 4.779097 4.227424 4.249751 10 N 9.386915 14.715638 11.615779 11.772707 11.659824 11 C 7.299041 5.585746 4.945473 4.638855 5.265085 12 C 5.576910 5.678076 5.052098 3.067791 3.811420 13 C 4.280789 5.852400 3.027199 2.364433 3.219562 14 C 3.364559 4.938060 2.875149 1.421404 1.962277 15 C 4.592896 3.634547 2.379927 2.479086 2.553411 16 C 5.109598 2.355805 3.649615 2.804290 2.532733 17 C 6.402304 1.351497 4.116208 4.194680 3.865434 18 C 7.143856 2.379620 3.651683 5.091014 4.870965 19 C 6.767942 3.613257 2.380917 4.884570 4.849827 20 C 5.604894 4.097634 1.373777 3.783702 3.907217 21 C 2.834760 5.853581 2.901030 2.407527 2.682324 22 C 1.793476 6.719472 4.214728 2.887311 2.977575 23 C 1.705955 8.489577 6.657496 4.479397 4.386612 24 C 2.575771 8.620175 6.112419 4.933709 4.878587 25 C 4.013195 9.849645 7.108322 6.396194 6.317884 26 C 4.708102 10.935182 8.469930 7.353209 7.242201 27 C 6.089531 12.113570 9.480898 8.694584 8.576115 28 C 6.799347 12.321360 9.330601 9.185291 9.083995 29 C 6.343469 11.374308 8.116263 8.444386 8.371696 30 C 5.031460 10.114204 6.916510 7.057460 7.000498 31 C 8.226832 13.633391 10.573631 10.612692 10.504302 32 H 8.349772 5.894605 5.525123 5.657931 6.226740 33 H 5.002213 6.047129 5.638642 2.758921 3.490876 34 H 4.815060 2.562384 4.546642 2.451605 2.034443 35 H 8.134330 2.610049 4.554375 6.133763 5.851840 36 H 3.780706 6.132896 2.228783 3.386097 3.641614 37 H 2.436918 9.262471 7.725489 5.255344 5.119405 38 H 4.417884 10.973026 8.860692 7.200638 7.076690 39 H 6.775676 12.972129 10.508973 9.480343 9.346205 40 H 7.177147 11.726352 8.240216 9.071352 9.012164 41 H 4.982745 9.439522 5.971670 6.622114 6.598190 42 H 4.951356 6.243416 2.358219 3.315169 4.078817 43 H 3.903656 6.750702 3.909300 2.546538 3.486251 6 7 8 9 10 6 N 0.000000 7 N 2.272015 0.000000 8 N 2.198695 1.363662 0.000000 9 N 8.050648 6.984305 6.055924 0.000000 10 N 15.616527 14.421510 13.569678 7.627437 0.000000 11 C 1.365142 1.323713 2.091921 8.063401 15.585896 12 C 1.322061 2.219354 1.354243 6.823754 14.360082 13 C 3.612367 2.445626 1.448018 4.684875 12.139275 14 C 4.392005 3.433420 2.507859 3.796544 11.412821 15 C 4.557642 3.368015 2.990730 4.690394 12.124985 16 C 4.540496 3.906750 3.595914 5.631442 12.994193 17 C 5.261055 4.539724 4.593257 6.681835 13.793580 18 C 5.972725 4.774100 5.096163 6.929608 13.769503 19 C 5.931896 4.297073 4.643278 6.193529 12.978247 20 C 5.276030 3.573420 3.634053 5.084239 12.168390 21 C 5.817286 4.654063 3.798557 2.388312 9.959729 22 C 6.780154 5.884685 4.870313 1.342929 8.929912 23 C 8.506586 8.027288 6.845281 2.313034 7.792757 24 C 8.912043 8.074256 7.029686 1.348686 6.881011 25 C 10.335083 9.381207 8.393171 2.446044 5.404911 26 C 11.332670 10.549616 9.482655 3.731238 4.842358 27 C 12.652458 11.771717 10.750583 4.874828 3.516357 28 C 13.066063 11.959393 11.054778 5.079713 2.596654 29 C 12.216692 10.946792 10.140443 4.228182 3.520467 30 C 10.846678 9.625236 8.788598 2.840140 4.845343 31 C 14.471536 13.311691 12.438448 6.480870 1.163521 32 H 2.155675 2.101814 3.134431 9.020136 16.509041 33 H 2.150606 3.246317 2.140118 6.603259 14.046713 34 H 4.338158 4.246353 3.702908 5.833773 13.226482 35 H 6.815265 5.675725 6.108465 7.849361 14.434922 36 H 6.332393 4.818638 4.218827 2.561588 9.747746 37 H 9.223038 8.923621 7.690830 3.348840 7.729534 38 H 11.177472 10.608676 9.456998 4.089733 5.640749 39 H 13.447797 12.675241 11.606893 5.838390 3.495915 40 H 12.714734 11.290564 10.590349 4.864433 3.502551 41 H 10.255636 8.881186 8.149194 2.473991 5.663557 42 H 4.216296 2.499976 2.054610 4.797698 12.016569 43 H 3.995396 3.238782 2.082284 4.546992 11.827483 11 12 13 14 15 11 C 0.000000 12 C 2.095709 0.000000 13 C 3.482774 2.536417 0.000000 14 C 4.371663 3.303176 1.557937 0.000000 15 C 4.253656 3.827156 2.578482 1.576425 0.000000 16 C 4.415388 4.022015 3.608426 2.582789 1.401437 17 C 4.929266 5.030476 4.758054 3.859459 2.409679 18 C 5.338722 5.797409 5.148167 4.393058 2.816661 19 C 5.153527 5.613884 4.453050 3.858058 2.406912 20 C 4.620926 4.715240 3.183659 2.596026 1.398629 21 C 5.727748 4.679615 2.508269 1.483181 2.455954 22 C 6.880259 5.546680 3.577864 2.583239 3.656691 23 C 8.878337 7.210961 5.657657 4.772474 5.909845 24 C 9.077637 7.635734 5.699289 4.821775 5.818290 25 C 10.440659 9.062038 7.017742 6.190202 7.091962 26 C 11.550974 10.033744 8.143623 7.334831 8.310666 27 C 12.817282 11.357559 9.379207 8.594150 9.506056 28 C 13.087087 11.802223 9.639427 8.875879 9.656100 29 C 12.123298 10.993723 8.713169 7.960565 8.633684 30 C 10.779748 9.622335 7.370862 6.585144 7.301973 31 C 14.461734 13.211962 11.013393 10.272175 11.011176 32 H 1.081213 3.138512 4.470111 5.331319 5.011719 33 H 3.155223 1.079814 2.869154 3.406374 4.209988 34 H 4.539404 3.776109 3.834365 2.805032 2.178973 35 H 6.137209 6.761379 6.222173 5.475935 3.899837 36 H 6.017135 5.296346 2.919680 2.195713 2.687988 37 H 9.702470 7.928198 6.570902 5.720770 6.873551 38 H 11.522406 9.868136 8.189506 7.386214 8.453493 39 H 13.682846 12.141062 10.260592 9.484326 10.440400 40 H 12.513011 11.533324 9.162255 8.448613 8.998356 41 H 10.078022 9.081493 6.734236 5.967649 6.560008 42 H 3.750520 3.346297 1.087575 2.180273 2.837782 43 H 4.116564 2.787488 1.093022 2.158420 3.509550 16 17 18 19 20 16 C 0.000000 17 C 1.390684 0.000000 18 C 2.439572 1.400930 0.000000 19 C 2.769604 2.373797 1.377900 0.000000 20 C 2.404227 2.746179 2.399651 1.366531 0.000000 21 C 3.579589 4.721149 5.027833 4.289841 3.017452 22 C 4.544342 5.722907 6.146825 5.516183 4.321647 23 C 6.516275 7.715670 8.315710 7.843731 6.715652 24 C 6.615044 7.709852 8.080984 7.445982 6.351865 25 C 7.921530 8.928081 9.177650 8.482539 7.461984 26 C 9.053219 10.095056 10.436394 9.808102 8.780844 27 C 10.279339 11.259060 11.508891 10.837657 9.864080 28 C 10.515284 11.394778 11.474310 10.712740 9.816718 29 C 9.563347 10.379730 10.346200 9.516646 8.659918 30 C 8.235453 9.108923 9.144686 8.332757 7.409574 31 C 11.876981 12.708811 12.726357 11.946024 11.100764 32 H 5.078505 5.338924 5.604129 5.492351 5.188550 33 H 4.337193 5.486973 6.401253 6.267805 5.287581 34 H 1.082535 2.131181 3.404016 3.850585 3.402539 35 H 3.408178 2.151612 1.088190 2.176024 3.399334 36 H 3.967798 4.891605 4.889417 3.923019 2.704698 37 H 7.377071 8.581768 9.259207 8.856327 7.744684 38 H 9.101073 10.210056 10.688776 10.146612 9.080171 39 H 11.163580 12.167093 12.476651 11.846457 10.862816 40 H 9.972776 10.692264 10.518704 9.628109 8.859202 41 H 7.563463 8.369789 8.293525 7.411311 6.524476 42 H 4.067034 5.029414 5.122224 4.186825 2.935017 43 H 4.476895 5.718089 6.189905 5.499787 4.192461 21 22 23 24 25 21 C 0.000000 22 C 1.386729 0.000000 23 C 3.820875 2.448943 0.000000 24 C 3.550238 2.240036 1.399805 0.000000 25 C 4.826454 3.621533 2.557216 1.476312 0.000000 26 C 6.053307 4.755947 3.029807 2.517040 1.405160 27 C 7.251427 6.013960 4.417426 3.789726 2.429294 28 C 7.444951 6.358912 5.235258 4.284377 2.808260 29 C 6.490164 5.565239 4.981045 3.770211 2.428826 30 C 5.121887 4.177522 3.802450 2.488586 1.405611 31 C 8.826812 7.775653 6.643178 5.717493 4.241392 32 H 6.661288 7.866370 9.921879 10.077459 11.421045 33 H 4.681608 5.301067 6.652081 7.249511 8.697637 34 H 3.901885 4.645991 6.325866 6.651996 8.024885 35 H 6.057732 7.136360 9.254716 8.986260 10.021276 36 H 1.083840 2.089370 4.482194 3.886788 4.940287 37 H 4.867378 3.511275 1.080496 2.233639 2.943311 38 H 6.240143 4.874024 2.723827 2.752431 2.168439 39 H 8.188619 6.904737 5.071885 4.665327 3.412397 40 H 6.966171 6.202957 5.925791 4.637713 3.412177 41 H 4.485813 3.782084 4.074726 2.676629 2.150438 42 H 2.714367 3.907809 6.135711 5.938103 7.129910 43 H 2.765897 3.474557 5.224082 5.385558 6.698888 26 27 28 29 30 26 C 0.000000 27 C 1.388619 0.000000 28 C 2.417915 1.405049 0.000000 29 C 2.794356 2.430871 1.405310 0.000000 30 C 2.420226 2.795305 2.418431 1.388300 0.000000 31 C 3.727727 2.458386 1.433133 2.460785 3.729419 32 H 12.562068 13.812149 14.034196 13.027617 11.698382 33 H 9.556831 10.909521 11.470133 10.770924 9.399525 34 H 9.043845 10.326079 10.702017 9.861888 8.512825 35 H 11.276525 12.302941 12.214315 11.069280 9.922648 36 H 6.274914 7.346062 7.333857 6.232142 4.931719 37 H 2.894964 4.231783 5.284322 5.315669 4.323027 38 H 1.084508 2.132075 3.392719 3.878739 3.410641 39 H 2.150408 1.084256 2.159594 3.412658 3.879549 40 H 3.878726 3.412524 2.159599 1.084382 2.150067 41 H 3.398636 3.878612 3.403498 2.148837 1.083363 42 H 8.340388 9.489576 9.598718 8.570846 7.283574 43 H 7.717391 8.966952 9.324076 8.504507 7.177921 31 32 33 34 35 31 C 0.000000 32 H 15.394885 0.000000 33 H 12.891152 4.169264 0.000000 34 H 12.091376 5.274392 3.868597 0.000000 35 H 13.422809 6.259461 7.387536 4.275373 0.000000 36 H 8.652714 6.857612 5.467045 4.527013 5.864480 37 H 6.619922 10.760922 7.264952 7.080046 10.183552 38 H 4.588582 12.562589 9.288056 8.963272 11.558214 39 H 2.677963 14.696346 11.627862 11.143180 13.272409 40 H 2.681264 13.367780 11.397528 10.371602 11.183267 41 H 4.606763 10.951892 8.969419 7.953394 9.057683 42 H 10.922741 4.592576 3.850046 4.528833 6.157162 43 H 10.700116 5.142328 2.792893 4.525963 7.271472 36 37 38 39 40 36 H 0.000000 37 H 5.560016 0.000000 38 H 6.633673 2.224087 0.000000 39 H 8.348744 4.675281 2.455098 0.000000 40 H 6.550683 6.340220 4.963075 4.307112 0.000000 41 H 4.117980 4.804990 4.304097 4.962865 2.481714 42 H 2.703487 7.111388 8.516059 10.423777 8.903642 43 H 3.318581 6.058342 7.684102 9.791343 9.031911 41 42 43 41 H 0.000000 42 H 6.541358 0.000000 43 H 6.661947 1.782621 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3103605 0.0577443 0.0545963 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1168468666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000463 0.000322 -0.000336 Rot= 1.000000 -0.000009 -0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 815. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2857 1259. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576405 A.U. after 9 cycles NFock= 9 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 0.000039904 -0.000007514 0.000037598 2 9 0.000003764 -0.000004207 0.000009238 3 9 -0.000002178 -0.000013501 -0.000017168 4 8 -0.000107410 -0.000069283 0.000025140 5 1 0.000086756 0.000009773 -0.000031604 6 7 0.000035061 -0.000053398 -0.000000354 7 7 0.000035618 0.000050803 0.000018273 8 7 -0.000004640 0.000001788 -0.000039337 9 7 0.000007467 0.000000885 -0.000026173 10 7 -0.000010983 0.000011207 0.000009364 11 6 -0.000061981 -0.000013330 0.000057289 12 6 -0.000001865 -0.000001875 -0.000046840 13 6 -0.000011382 0.000003642 0.000005040 14 6 0.000018768 0.000074368 -0.000014257 15 6 -0.000002713 -0.000030998 0.000017124 16 6 0.000004890 0.000013328 -0.000001514 17 6 -0.000005125 -0.000036658 -0.000030577 18 6 0.000000139 0.000038050 -0.000001128 19 6 0.000000796 -0.000008144 0.000013279 20 6 0.000002672 0.000037948 0.000006028 21 6 0.000003500 -0.000013847 -0.000003155 22 6 -0.000020009 0.000019167 -0.000009369 23 6 -0.000041532 -0.000005870 -0.000005768 24 6 0.000022113 -0.000017766 0.000016794 25 6 0.000000221 0.000001069 0.000007390 26 6 0.000003040 -0.000021604 -0.000000580 27 6 -0.000003565 -0.000017023 0.000022692 28 6 -0.000007483 0.000007339 -0.000000987 29 6 -0.000001815 0.000021485 -0.000007248 30 6 0.000002013 0.000011884 0.000002404 31 6 0.000023722 -0.000025437 -0.000017097 32 1 -0.000005346 -0.000005786 0.000017284 33 1 0.000004276 0.000018303 -0.000006222 34 1 -0.000007199 0.000010380 0.000001733 35 1 -0.000000844 -0.000006763 0.000009490 36 1 0.000004333 -0.000004196 -0.000002168 37 1 0.000000436 0.000010653 -0.000009713 38 1 -0.000004062 0.000018469 0.000006472 39 1 0.000002767 0.000005823 -0.000011890 40 1 0.000002780 -0.000012186 -0.000004649 41 1 -0.000002200 -0.000004608 0.000010211 42 1 0.000004347 -0.000010010 0.000002437 43 1 -0.000007051 0.000017641 -0.000007484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107410 RMS 0.000023818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086425 RMS 0.000014719 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= -8.22D-07 DEPred=-8.94D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 5.54D-03 DXMaxT set to 7.67D-02 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00857 0.00882 0.01075 0.01080 Eigenvalues --- 0.01193 0.01454 0.01491 0.01602 0.01642 Eigenvalues --- 0.01730 0.01739 0.01765 0.01958 0.02020 Eigenvalues --- 0.02021 0.02043 0.02060 0.02086 0.02093 Eigenvalues --- 0.02126 0.02129 0.02130 0.02156 0.02162 Eigenvalues --- 0.02166 0.02188 0.02232 0.02253 0.02274 Eigenvalues --- 0.02305 0.02413 0.02445 0.02449 0.03260 Eigenvalues --- 0.04081 0.04446 0.05462 0.06764 0.07233 Eigenvalues --- 0.07782 0.07974 0.09507 0.12721 0.13759 Eigenvalues --- 0.15662 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16026 0.16042 Eigenvalues --- 0.16431 0.17212 0.19520 0.22025 0.22223 Eigenvalues --- 0.22939 0.22976 0.23426 0.23614 0.23680 Eigenvalues --- 0.23686 0.23992 0.24574 0.24923 0.24964 Eigenvalues --- 0.24991 0.24999 0.25084 0.25215 0.25777 Eigenvalues --- 0.25922 0.26512 0.27205 0.30230 0.33022 Eigenvalues --- 0.33969 0.34365 0.34715 0.34991 0.35004 Eigenvalues --- 0.35237 0.35358 0.35390 0.35416 0.35553 Eigenvalues --- 0.35611 0.35839 0.35885 0.35957 0.36930 Eigenvalues --- 0.38326 0.40203 0.40586 0.41144 0.41876 Eigenvalues --- 0.43174 0.43351 0.43789 0.44798 0.44808 Eigenvalues --- 0.45722 0.45726 0.46082 0.46144 0.47587 Eigenvalues --- 0.47896 0.49130 0.50479 0.50521 0.51243 Eigenvalues --- 0.52335 0.52939 0.53384 0.54585 0.54947 Eigenvalues --- 0.58605 0.62255 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.81890077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08035 0.03656 -0.02149 -0.11076 0.01535 Iteration 1 RMS(Cart)= 0.00071217 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38918 0.00001 0.00003 0.00009 0.00012 3.38930 R2 3.22379 -0.00001 0.00004 0.00001 0.00005 3.22384 R3 2.55396 -0.00001 -0.00004 -0.00003 -0.00007 2.55389 R4 2.59606 -0.00002 0.00003 -0.00007 -0.00004 2.59602 R5 1.83090 -0.00009 0.00006 -0.00018 -0.00012 1.83078 R6 2.68607 0.00006 0.00005 0.00021 0.00026 2.68632 R7 2.57974 0.00002 -0.00001 0.00004 0.00003 2.57977 R8 2.49833 -0.00004 -0.00000 -0.00012 -0.00012 2.49821 R9 2.57695 -0.00003 0.00004 -0.00007 -0.00003 2.57691 R10 2.50146 -0.00001 -0.00000 -0.00003 -0.00003 2.50143 R11 2.55915 0.00002 0.00002 0.00006 0.00007 2.55922 R12 2.73636 0.00000 -0.00003 -0.00002 -0.00005 2.73630 R13 2.53777 -0.00000 -0.00001 -0.00002 -0.00003 2.53774 R14 2.54865 0.00002 -0.00003 0.00007 0.00003 2.54868 R15 2.19874 0.00002 -0.00000 0.00001 0.00001 2.19875 R16 2.04320 -0.00002 0.00001 -0.00007 -0.00006 2.04314 R17 2.04055 -0.00002 0.00001 -0.00006 -0.00005 2.04050 R18 2.94407 -0.00001 -0.00003 -0.00005 -0.00008 2.94400 R19 2.05522 -0.00001 0.00001 -0.00004 -0.00003 2.05519 R20 2.06551 -0.00002 0.00002 -0.00006 -0.00005 2.06547 R21 2.97901 -0.00000 -0.00006 -0.00000 -0.00006 2.97895 R22 2.80281 0.00000 0.00004 0.00004 0.00008 2.80289 R23 2.64833 -0.00000 0.00001 -0.00002 -0.00001 2.64833 R24 2.64303 0.00002 0.00002 0.00008 0.00010 2.64313 R25 2.62801 -0.00000 0.00001 -0.00000 0.00000 2.62802 R26 2.04569 -0.00001 0.00002 -0.00003 -0.00001 2.04569 R27 2.64737 0.00003 0.00001 0.00010 0.00011 2.64748 R28 2.60385 0.00000 -0.00003 -0.00002 -0.00005 2.60380 R29 2.05638 -0.00001 0.00001 -0.00003 -0.00003 2.05636 R30 2.58237 -0.00001 -0.00002 -0.00004 -0.00006 2.58231 R31 2.62054 0.00001 -0.00003 0.00005 0.00001 2.62055 R32 2.04816 -0.00000 -0.00000 -0.00002 -0.00002 2.04814 R33 2.64525 -0.00001 -0.00000 -0.00004 -0.00005 2.64520 R34 2.04184 -0.00001 0.00001 -0.00005 -0.00004 2.04180 R35 2.78983 0.00001 -0.00000 0.00005 0.00005 2.78987 R36 2.65537 0.00001 -0.00001 0.00003 0.00002 2.65539 R37 2.65622 0.00001 0.00002 0.00003 0.00005 2.65627 R38 2.62411 -0.00000 -0.00002 -0.00002 -0.00004 2.62407 R39 2.04942 -0.00002 0.00002 -0.00007 -0.00005 2.04938 R40 2.65516 0.00000 0.00001 0.00002 0.00003 2.65518 R41 2.04895 -0.00001 0.00001 -0.00004 -0.00003 2.04892 R42 2.65565 0.00001 0.00000 0.00002 0.00002 2.65567 R43 2.70823 -0.00001 -0.00001 -0.00005 -0.00006 2.70817 R44 2.62351 -0.00001 -0.00002 -0.00004 -0.00006 2.62345 R45 2.04918 -0.00001 0.00001 -0.00004 -0.00003 2.04916 R46 2.04726 -0.00001 0.00000 -0.00004 -0.00004 2.04722 A1 1.54963 0.00001 -0.00004 0.00004 0.00001 1.54964 A2 1.90038 0.00002 -0.00006 0.00012 0.00005 1.90043 A3 1.78876 -0.00005 0.00010 -0.00027 -0.00018 1.78858 A4 1.78413 -0.00005 0.00009 -0.00031 -0.00022 1.78391 A5 1.91087 0.00002 -0.00005 0.00013 0.00008 1.91095 A6 2.10912 -0.00003 0.00001 -0.00015 -0.00014 2.10898 A7 2.26286 0.00000 0.00005 0.00002 0.00006 2.26292 A8 1.96622 0.00001 -0.00003 0.00008 0.00005 1.96627 A9 2.01289 0.00006 -0.00011 0.00037 0.00026 2.01314 A10 2.14939 -0.00003 0.00006 -0.00016 -0.00011 2.14928 A11 2.12089 -0.00003 0.00006 -0.00020 -0.00015 2.12074 A12 1.92812 0.00002 -0.00003 0.00008 0.00005 1.92817 A13 2.21350 -0.00000 0.00000 -0.00002 -0.00002 2.21347 A14 2.14157 -0.00001 0.00002 -0.00006 -0.00003 2.14153 A15 1.97283 0.00000 -0.00003 0.00000 -0.00003 1.97280 A16 1.87447 -0.00000 0.00003 0.00002 0.00006 1.87453 A17 1.90705 0.00000 0.00000 0.00003 0.00003 1.90708 A18 1.91503 0.00000 0.00001 0.00004 0.00005 1.91508 A19 1.88017 -0.00000 -0.00003 0.00000 -0.00003 1.88014 A20 1.91408 -0.00000 0.00002 -0.00010 -0.00009 1.91400 A21 1.83182 0.00000 -0.00002 -0.00002 -0.00004 1.83179 A22 1.94554 -0.00000 0.00003 -0.00008 -0.00005 1.94548 A23 1.95387 0.00001 -0.00012 0.00015 0.00003 1.95390 A24 1.93209 0.00001 0.00006 0.00007 0.00013 1.93222 A25 1.93923 -0.00001 0.00007 -0.00006 0.00002 1.93925 A26 1.86294 -0.00000 -0.00002 -0.00007 -0.00009 1.86285 A27 2.09764 0.00001 0.00002 -0.00000 0.00002 2.09765 A28 2.11899 -0.00001 0.00000 0.00004 0.00004 2.11903 A29 2.06519 -0.00001 -0.00002 -0.00003 -0.00005 2.06514 A30 2.08246 0.00001 -0.00000 0.00008 0.00008 2.08254 A31 2.13091 -0.00000 0.00004 -0.00002 0.00002 2.13092 A32 2.06797 -0.00001 -0.00005 -0.00005 -0.00010 2.06788 A33 2.06689 -0.00000 0.00000 -0.00003 -0.00002 2.06687 A34 2.08833 0.00002 -0.00001 0.00008 0.00007 2.08841 A35 2.12630 -0.00001 0.00001 -0.00008 -0.00006 2.12624 A36 2.04815 -0.00000 -0.00001 -0.00003 -0.00004 2.04810 A37 2.07863 -0.00000 0.00002 -0.00001 0.00001 2.07865 A38 2.15434 0.00000 -0.00000 0.00003 0.00002 2.15437 A39 2.12827 0.00001 0.00002 0.00009 0.00011 2.12837 A40 2.06437 -0.00001 -0.00000 0.00004 0.00004 2.06441 A41 2.10575 0.00001 -0.00001 0.00001 0.00000 2.10575 A42 2.11212 0.00000 0.00001 -0.00006 -0.00005 2.11208 A43 2.23950 0.00005 -0.00011 0.00033 0.00021 2.23972 A44 2.03751 -0.00003 0.00006 -0.00017 -0.00011 2.03739 A45 2.00616 -0.00002 0.00006 -0.00016 -0.00010 2.00606 A46 1.95944 -0.00002 0.00004 -0.00009 -0.00005 1.95939 A47 2.19232 0.00004 -0.00005 0.00019 0.00014 2.19245 A48 2.13052 -0.00002 0.00001 -0.00010 -0.00009 2.13043 A49 1.94929 0.00000 -0.00000 -0.00001 -0.00001 1.94929 A50 2.09990 -0.00000 0.00003 0.00000 0.00004 2.09993 A51 2.23396 0.00000 -0.00003 0.00001 -0.00002 2.23394 A52 2.00013 -0.00001 0.00003 -0.00002 0.00001 2.00013 A53 2.09254 0.00001 -0.00002 0.00004 0.00002 2.09256 A54 2.19048 -0.00000 -0.00001 -0.00002 -0.00003 2.19045 A55 2.12446 -0.00000 0.00001 -0.00002 -0.00001 2.12445 A56 2.08405 0.00000 -0.00000 0.00001 0.00001 2.08406 A57 2.07468 0.00000 -0.00000 0.00000 -0.00000 2.07468 A58 2.10851 0.00000 0.00000 0.00000 0.00001 2.10851 A59 2.10488 0.00000 -0.00001 0.00003 0.00002 2.10490 A60 2.06978 -0.00000 0.00000 -0.00003 -0.00003 2.06975 A61 2.09227 -0.00001 0.00001 -0.00003 -0.00002 2.09225 A62 2.10006 0.00000 -0.00000 -0.00001 -0.00001 2.10005 A63 2.09085 0.00001 -0.00001 0.00004 0.00004 2.09089 A64 2.09017 0.00001 -0.00002 0.00005 0.00003 2.09020 A65 2.09497 -0.00001 0.00001 -0.00003 -0.00002 2.09495 A66 2.09804 -0.00000 0.00001 -0.00002 -0.00000 2.09804 A67 2.09308 -0.00000 0.00001 -0.00003 -0.00001 2.09306 A68 2.09031 0.00001 -0.00001 0.00004 0.00003 2.09033 A69 2.09980 -0.00000 -0.00000 -0.00001 -0.00001 2.09979 A70 2.10766 0.00000 -0.00000 0.00001 0.00000 2.10766 A71 2.07636 0.00000 -0.00001 0.00002 0.00001 2.07637 A72 2.09917 -0.00000 0.00001 -0.00003 -0.00002 2.09915 A73 3.14016 0.00002 -0.00009 0.00035 0.00026 3.14042 A74 3.14166 -0.00001 -0.00002 -0.00062 -0.00064 3.14102 D1 -0.00552 0.00002 0.00032 0.00031 0.00063 -0.00489 D2 3.09076 0.00001 0.00017 0.00024 0.00041 3.09117 D3 -0.00099 -0.00002 -0.00032 -0.00036 -0.00069 -0.00167 D4 3.13278 -0.00001 -0.00012 -0.00008 -0.00020 3.13258 D5 -2.92097 0.00001 0.00024 0.00156 0.00180 -2.91916 D6 -0.82862 0.00002 0.00032 0.00160 0.00191 -0.82670 D7 1.25675 0.00002 0.00023 0.00156 0.00178 1.25854 D8 0.00248 0.00002 0.00010 0.00039 0.00048 0.00296 D9 3.13733 0.00000 -0.00003 0.00005 0.00002 3.13734 D10 -0.00445 -0.00001 -0.00003 -0.00021 -0.00025 -0.00470 D11 3.13425 -0.00000 -0.00006 -0.00001 -0.00007 3.13418 D12 -0.00326 0.00001 0.00008 0.00023 0.00031 -0.00294 D13 -3.11957 0.00001 0.00007 0.00016 0.00023 -3.11934 D14 0.00047 -0.00002 -0.00011 -0.00039 -0.00050 -0.00003 D15 -3.13450 -0.00000 0.00001 -0.00006 -0.00004 -3.13454 D16 0.00512 -0.00000 -0.00003 -0.00001 -0.00004 0.00508 D17 -3.13372 -0.00001 -0.00000 -0.00020 -0.00020 -3.13393 D18 3.11852 0.00000 -0.00001 0.00007 0.00005 3.11858 D19 -0.02032 -0.00000 0.00002 -0.00013 -0.00011 -0.02043 D20 1.79985 0.00000 0.00004 0.00004 0.00008 1.79993 D21 -0.31491 -0.00000 0.00002 -0.00003 -0.00001 -0.31492 D22 -2.38999 0.00000 -0.00002 0.00006 0.00004 -2.38995 D23 -1.31079 -0.00000 0.00002 -0.00005 -0.00003 -1.31082 D24 2.85763 -0.00001 0.00000 -0.00012 -0.00012 2.85752 D25 0.78255 0.00000 -0.00004 -0.00003 -0.00006 0.78249 D26 0.01077 -0.00001 -0.00023 -0.00017 -0.00040 0.01036 D27 -3.08735 -0.00001 -0.00009 -0.00011 -0.00019 -3.08755 D28 -0.01183 -0.00000 -0.00002 -0.00012 -0.00013 -0.01196 D29 3.13924 0.00000 0.00009 -0.00002 0.00007 3.13931 D30 1.12391 -0.00000 0.00010 -0.00001 0.00009 1.12400 D31 -0.97737 -0.00000 0.00004 0.00006 0.00010 -0.97727 D32 -3.04416 0.00001 -0.00002 0.00014 0.00012 -3.04405 D33 -3.06762 -0.00000 0.00013 0.00005 0.00018 -3.06745 D34 1.11428 -0.00000 0.00007 0.00012 0.00019 1.11447 D35 -0.95251 0.00001 0.00001 0.00020 0.00021 -0.95231 D36 -0.98477 -0.00001 0.00013 -0.00004 0.00009 -0.98468 D37 -3.08605 -0.00001 0.00008 0.00003 0.00011 -3.08595 D38 1.13034 0.00000 0.00002 0.00010 0.00012 1.13046 D39 -0.05037 0.00000 -0.00019 0.00011 -0.00008 -0.05044 D40 -3.13473 0.00000 -0.00011 -0.00005 -0.00016 -3.13489 D41 1.98170 0.00001 -0.00016 0.00009 -0.00007 1.98163 D42 -1.10266 0.00001 -0.00008 -0.00007 -0.00016 -1.10282 D43 -2.18887 -0.00000 -0.00004 0.00002 -0.00002 -2.18890 D44 1.00995 -0.00000 0.00003 -0.00014 -0.00011 1.00984 D45 0.12539 0.00001 -0.00025 0.00044 0.00019 0.12558 D46 -3.00948 0.00001 -0.00022 0.00039 0.00017 -3.00931 D47 -1.91646 0.00000 -0.00020 0.00040 0.00020 -1.91626 D48 1.23185 0.00000 -0.00017 0.00035 0.00018 1.23203 D49 2.25867 0.00000 -0.00030 0.00038 0.00008 2.25875 D50 -0.87620 0.00000 -0.00028 0.00034 0.00006 -0.87614 D51 -3.10672 -0.00000 0.00002 -0.00016 -0.00015 -3.10686 D52 -0.03142 0.00000 -0.00018 0.00001 -0.00016 -0.03158 D53 -0.02061 -0.00000 -0.00005 -0.00001 -0.00006 -0.02067 D54 3.05469 0.00000 -0.00025 0.00017 -0.00008 3.05461 D55 0.05679 0.00001 -0.00003 0.00047 0.00044 0.05723 D56 -3.13129 0.00001 -0.00008 0.00034 0.00026 -3.13103 D57 -3.02860 0.00001 0.00004 0.00031 0.00036 -3.02825 D58 0.06650 0.00001 -0.00001 0.00018 0.00017 0.06668 D59 -3.13533 0.00000 -0.00004 0.00019 0.00015 -3.13519 D60 -0.05585 -0.00000 0.00008 -0.00020 -0.00013 -0.05598 D61 0.07015 -0.00000 0.00014 0.00002 0.00016 0.07032 D62 -3.13355 -0.00001 0.00026 -0.00038 -0.00012 -3.13366 D63 -3.11913 -0.00000 0.00008 -0.00017 -0.00008 -3.11922 D64 0.08907 -0.00000 0.00004 0.00002 0.00006 0.08914 D65 0.08531 0.00000 -0.00004 0.00024 0.00020 0.08551 D66 -2.98967 0.00001 -0.00008 0.00043 0.00035 -2.98932 D67 -0.03885 -0.00000 -0.00003 -0.00006 -0.00009 -0.03894 D68 3.03299 -0.00000 0.00002 -0.00026 -0.00024 3.03274 D69 3.05742 -0.00001 -0.00000 -0.00028 -0.00029 3.05714 D70 -0.03659 -0.00000 0.00005 -0.00015 -0.00010 -0.03669 D71 0.06624 0.00002 0.00005 0.00045 0.00050 0.06673 D72 -3.12484 0.00001 -0.00011 0.00037 0.00025 -3.12459 D73 -3.08198 0.00002 0.00003 0.00049 0.00052 -3.08146 D74 0.01013 0.00001 -0.00014 0.00041 0.00027 0.01040 D75 0.00742 0.00002 0.00027 0.00036 0.00063 0.00805 D76 3.13893 0.00001 0.00016 0.00025 0.00041 3.13934 D77 -3.12560 0.00000 0.00005 0.00005 0.00009 -3.12550 D78 0.00591 -0.00000 -0.00006 -0.00006 -0.00012 0.00579 D79 -3.08006 -0.00001 -0.00012 -0.00021 -0.00033 -3.08039 D80 0.06121 -0.00000 -0.00010 -0.00021 -0.00032 0.06089 D81 0.07212 0.00000 -0.00001 -0.00010 -0.00011 0.07201 D82 -3.06980 0.00000 0.00001 -0.00010 -0.00009 -3.06989 D83 -3.13915 0.00000 0.00001 0.00001 0.00001 -3.13913 D84 0.00818 -0.00000 0.00001 -0.00003 -0.00002 0.00817 D85 0.00277 -0.00000 -0.00001 0.00001 -0.00000 0.00277 D86 -3.13308 -0.00000 -0.00001 -0.00002 -0.00004 -3.13312 D87 3.13938 -0.00000 -0.00001 -0.00001 -0.00002 3.13936 D88 -0.00142 -0.00000 -0.00002 0.00002 -0.00000 -0.00142 D89 -0.00253 -0.00000 0.00001 -0.00001 0.00000 -0.00253 D90 3.13985 0.00000 0.00000 0.00001 0.00002 3.13987 D91 -0.00104 0.00000 0.00001 -0.00001 -0.00000 -0.00104 D92 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D93 3.13493 0.00000 0.00001 0.00002 0.00003 3.13496 D94 -0.00463 0.00000 0.00000 0.00002 0.00002 -0.00461 D95 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D96 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D97 3.13859 0.00000 0.00001 0.00001 0.00002 3.13861 D98 -0.00205 0.00000 -0.00000 0.00003 0.00003 -0.00203 D99 0.00122 -0.00000 -0.00000 -0.00001 -0.00001 0.00120 D100 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D101 -3.14132 -0.00000 0.00000 -0.00003 -0.00002 -3.14135 D102 -0.00031 -0.00000 0.00000 -0.00002 -0.00001 -0.00032 D103 0.00056 0.00000 -0.00000 0.00001 0.00001 0.00057 D104 3.14135 0.00000 0.00001 -0.00001 -0.00001 3.14134 D105 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D106 0.00034 -0.00000 0.00001 -0.00002 -0.00002 0.00032 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.003910 0.000006 NO RMS Displacement 0.000712 0.000004 NO Predicted change in Energy=-1.904267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177626 5.322628 7.731189 2 9 0 -0.339968 7.441658 1.381337 3 9 0 2.915338 10.185707 4.810863 4 8 0 2.684025 5.923775 5.015574 5 1 0 1.732718 5.741914 4.992612 6 7 0 5.232439 6.059130 1.635468 7 7 0 4.967438 8.136335 2.517443 8 7 0 4.760372 7.179976 3.467193 9 7 0 1.865162 7.707843 8.759999 10 7 0 -0.068942 9.176182 15.990537 11 6 0 5.245341 7.410962 1.445632 12 6 0 4.920397 5.953441 2.915756 13 6 0 4.394641 7.544356 4.820022 14 6 0 2.881728 7.327484 5.121847 15 6 0 1.988735 8.115692 4.089226 16 6 0 1.184133 7.418995 3.177497 17 6 0 0.435404 8.131467 2.247015 18 6 0 0.410023 9.532179 2.235820 19 6 0 1.239306 10.187374 3.119869 20 6 0 2.025984 9.511616 4.009703 21 6 0 2.527371 7.836871 6.469033 22 6 0 2.184145 7.111343 7.599890 23 6 0 1.745504 5.480981 9.373922 24 6 0 1.628292 6.823969 9.750790 25 6 0 1.266286 7.308043 11.097712 26 6 0 1.082348 6.425249 12.175368 27 6 0 0.739106 6.901081 13.433929 28 6 0 0.573418 8.281158 13.639201 29 6 0 0.757444 9.172676 12.568566 30 6 0 1.100252 8.686976 11.314026 31 6 0 0.219185 8.775859 14.936726 32 1 0 5.471614 7.872178 0.494297 33 1 0 4.798203 5.040229 3.478831 34 1 0 1.170328 6.337507 3.132040 35 1 0 -0.297379 10.043450 1.585963 36 1 0 2.527227 8.912885 6.598931 37 1 0 1.590834 4.602940 9.984286 38 1 0 1.211015 5.356731 12.041887 39 1 0 0.600003 6.212911 14.260154 40 1 0 0.630185 10.237835 12.726988 41 1 0 1.243266 9.369134 10.484664 42 1 0 4.649116 8.593138 4.954484 43 1 0 4.965339 6.934140 5.524709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151866 0.000000 3 F 5.720320 5.467036 0.000000 4 O 2.827081 4.965499 4.273111 0.000000 5 H 2.805984 4.497384 4.602056 0.968806 0.000000 6 N 6.857997 5.746972 5.699187 4.235310 4.859947 7 N 6.548522 5.471916 3.697407 4.043520 4.724735 8 N 5.319960 5.516588 3.774125 2.878670 3.682609 9 N 2.616359 7.705720 4.778949 4.227784 4.251544 10 N 9.386893 14.714305 11.615083 11.773138 11.661669 11 C 7.299332 5.585763 4.944988 4.638594 5.263584 12 C 5.577554 5.678087 5.052106 3.067812 3.810429 13 C 4.280902 5.852488 3.027401 2.364472 3.219381 14 C 3.365096 4.937993 2.875288 1.421540 1.962385 15 C 4.593559 3.634535 2.379983 2.479122 2.552738 16 C 5.110567 2.355757 3.649610 2.804262 2.531440 17 C 6.403208 1.351458 4.116223 4.194653 3.864102 18 C 7.144496 2.379686 3.651651 5.091041 4.869860 19 C 6.768343 3.613248 2.380871 4.884586 4.848993 20 C 5.605361 4.097654 1.373757 3.783833 3.906759 21 C 2.834921 5.853416 2.901220 2.407700 2.683307 22 C 1.793539 6.719424 4.214859 2.887713 2.979433 23 C 1.705983 8.489692 6.657662 4.480189 4.389092 24 C 2.575768 8.619938 6.112335 4.934287 4.880779 25 C 4.013214 9.849155 7.108079 6.396764 6.320013 26 C 4.708092 10.934678 8.469760 7.353876 7.244440 27 C 6.089507 12.112869 9.480612 8.695202 8.578272 28 C 6.799337 12.320482 9.330136 9.185797 9.085991 29 C 6.343501 11.373427 8.115707 8.444807 8.373552 30 C 5.031530 10.113524 6.916058 7.057912 7.002405 31 C 8.226789 13.632363 10.573079 10.613156 10.506236 32 H 8.350040 5.894631 5.524465 5.657638 6.225127 33 H 5.002971 6.047077 5.638745 2.758982 3.490142 34 H 4.816306 2.562246 4.546664 2.451561 2.032915 35 H 8.134839 2.610173 4.554314 6.133736 5.850621 36 H 3.780763 6.132586 2.228877 3.386205 3.642329 37 H 2.436949 9.262670 7.725665 5.256213 5.121933 38 H 4.417874 10.972684 8.860667 7.201414 7.079040 39 H 6.775609 12.971403 10.508710 9.480982 9.348380 40 H 7.177175 11.725341 8.239519 9.071675 9.013848 41 H 4.982856 9.438875 5.971149 6.622479 6.599918 42 H 4.951220 6.243736 2.358578 3.315239 4.078763 43 H 3.903443 6.750658 3.909574 2.546458 3.486312 6 7 8 9 10 6 N 0.000000 7 N 2.272198 0.000000 8 N 2.198718 1.363644 0.000000 9 N 8.050823 6.984070 6.055962 0.000000 10 N 15.616934 14.421188 13.569865 7.627414 0.000000 11 C 1.365158 1.323697 2.091713 8.063109 15.585630 12 C 1.321998 2.219435 1.354282 6.824043 14.360691 13 C 3.612365 2.445487 1.447990 4.684913 12.139474 14 C 4.391970 3.433271 2.507776 3.796608 11.412824 15 C 4.557630 3.368026 2.990729 4.690174 12.124350 16 C 4.540470 3.906871 3.595905 5.631302 12.993533 17 C 5.261189 4.540097 4.593420 6.681514 13.792396 18 C 5.973122 4.774696 5.096536 6.928965 13.767657 19 C 5.932196 4.297516 4.643595 6.192806 12.976444 20 C 5.276173 3.573568 3.634245 5.083776 12.167235 21 C 5.817310 4.653887 3.798531 2.388241 9.959600 22 C 6.780382 5.884607 4.870404 1.342913 8.929889 23 C 8.507446 8.027644 6.845835 2.313035 7.792709 24 C 8.912536 8.074249 7.029953 1.348705 6.880985 25 C 10.335580 9.381130 8.393441 2.446097 5.404860 26 C 11.333437 10.549751 9.483131 3.731298 4.842377 27 C 12.653165 11.771759 10.751008 4.874883 3.516429 28 C 13.066502 11.959176 11.054995 5.079754 2.596628 29 C 12.216889 10.946375 10.140477 4.228233 3.520342 30 C 10.846890 9.624874 8.788646 2.840219 4.845213 31 C 14.471931 13.311404 12.438625 6.480883 1.163526 32 H 2.155602 2.101688 3.134186 9.019720 16.508532 33 H 2.150513 3.246349 2.140114 6.603759 14.047704 34 H 4.337968 4.246358 3.702769 5.833913 13.226292 35 H 6.815874 5.676534 6.108957 7.848468 14.432466 36 H 6.332303 4.818320 4.218731 2.561381 9.747393 37 H 9.224128 8.924129 7.691527 3.348814 7.729454 38 H 11.178495 10.609050 9.457670 4.089794 5.640774 39 H 13.448636 12.675382 11.607406 5.838420 3.496096 40 H 12.714721 11.289946 10.590219 4.864466 3.502375 41 H 10.255627 8.880645 8.149069 2.474088 5.663370 42 H 4.216317 2.499834 2.054614 4.797509 12.016425 43 H 3.995395 3.238661 2.082263 4.547176 11.828114 11 12 13 14 15 11 C 0.000000 12 C 2.095525 0.000000 13 C 3.482527 2.536465 0.000000 14 C 4.371292 3.303181 1.557895 0.000000 15 C 4.253319 3.827140 2.578540 1.576393 0.000000 16 C 4.415068 4.021943 3.608457 2.582769 1.401435 17 C 4.929182 5.030524 4.758215 3.859475 2.409735 18 C 5.338938 5.797686 5.148468 4.393081 2.816715 19 C 5.153624 5.614114 4.453336 3.858035 2.406899 20 C 4.620765 4.715396 3.183907 2.596073 1.398683 21 C 5.727418 4.679706 2.508286 1.483224 2.455881 22 C 6.880087 5.546974 3.577913 2.583416 3.656729 23 C 8.878709 7.211870 5.658043 4.772915 5.910066 24 C 9.077624 7.636325 5.699484 4.822006 5.818227 25 C 10.440600 9.062664 7.017966 6.190395 7.091763 26 C 11.551164 10.034622 8.144004 7.335118 8.310525 27 C 12.817387 11.358396 9.379559 8.594379 9.505805 28 C 13.086911 11.802828 9.639634 8.875985 9.655699 29 C 12.122893 10.994107 8.713241 7.960587 8.633221 30 C 10.779387 9.622716 7.370934 6.585207 7.301610 31 C 14.461494 13.212538 11.013571 10.272233 11.010694 32 H 1.081183 3.138289 4.469814 5.330893 5.011314 33 H 3.155030 1.079788 2.869200 3.406452 4.210008 34 H 4.538944 3.775884 3.834313 2.805045 2.178976 35 H 6.137705 6.761783 6.222512 5.475917 3.899858 36 H 6.016678 5.296353 2.919697 2.195666 2.687771 37 H 9.703042 7.929310 6.571369 5.721264 6.873826 38 H 11.522859 9.869236 8.190025 7.386616 8.453492 39 H 13.683073 12.142013 10.261000 9.484577 10.440159 40 H 12.512389 11.533526 9.162209 8.448536 8.997782 41 H 10.077457 9.081663 6.734177 5.967637 6.559608 42 H 3.750343 3.346342 1.087558 2.180264 2.838002 43 H 4.116386 2.787549 1.092998 2.158345 3.509537 16 17 18 19 20 16 C 0.000000 17 C 1.390686 0.000000 18 C 2.439580 1.400987 0.000000 19 C 2.769528 2.373792 1.377873 0.000000 20 C 2.404234 2.746238 2.399670 1.366498 0.000000 21 C 3.579541 4.721075 5.027657 4.289624 3.017360 22 C 4.544473 5.722938 6.146643 5.515912 4.321547 23 C 6.516649 7.715843 8.315541 7.843440 6.715618 24 C 6.615097 7.709680 8.080430 7.445328 6.351510 25 C 7.921418 8.927666 9.176770 8.481583 7.461417 26 C 9.053153 10.094647 10.435500 9.807155 8.780330 27 C 10.279138 11.258469 11.507763 10.836501 9.863416 28 C 10.514920 11.394005 11.472962 10.711368 9.815864 29 C 9.562930 10.378932 10.344834 9.515234 8.658996 30 C 8.235163 9.108309 9.143556 8.331551 7.408788 31 C 11.876517 12.707901 12.724836 11.944502 11.099805 32 H 5.078132 5.338788 5.604303 5.492376 5.188276 33 H 4.337146 5.486997 6.401471 6.267990 5.287753 34 H 1.082531 2.131120 3.403998 3.850504 3.402559 35 H 3.408170 2.151660 1.088177 2.176002 3.399321 36 H 3.967596 4.891371 4.889051 3.922618 2.704408 37 H 7.377530 8.582009 9.259074 8.856054 7.744682 38 H 9.101157 10.209811 10.688073 10.145852 9.079824 39 H 11.163384 12.166489 12.475506 11.845295 10.862164 40 H 9.972236 10.691331 10.517178 9.626542 8.858143 41 H 7.563149 8.369188 8.292424 7.410110 6.523654 42 H 4.067234 5.029800 5.122777 4.187386 2.935478 43 H 4.476830 5.718144 6.190114 5.500009 4.192664 21 22 23 24 25 21 C 0.000000 22 C 1.386735 0.000000 23 C 3.820983 2.449015 0.000000 24 C 3.550245 2.240072 1.399780 0.000000 25 C 4.826455 3.621590 2.557197 1.476338 0.000000 26 C 6.053348 4.756015 3.029772 2.517064 1.405169 27 C 7.251439 6.014013 4.417372 3.789738 2.429289 28 C 7.444906 6.358945 5.235205 4.284378 2.808235 29 C 6.490094 5.565277 4.981026 3.770234 2.428825 30 C 5.121846 4.177589 3.802467 2.488640 1.405637 31 C 8.826735 7.775657 6.643091 5.717464 4.241336 32 H 6.660877 7.866116 9.922170 10.077327 11.420834 33 H 4.681793 5.301503 6.653220 7.250347 8.698549 34 H 3.901946 4.646325 6.326576 6.652385 8.025153 35 H 6.057440 7.136003 9.254285 8.985414 10.020023 36 H 1.083827 2.089301 4.482145 3.886626 4.940093 37 H 4.867485 3.511331 1.080474 2.233584 2.943235 38 H 6.240239 4.874113 2.723812 2.752459 2.168441 39 H 8.188624 6.904766 5.071800 4.665312 3.412373 40 H 6.966057 6.202973 5.925761 4.637721 3.412162 41 H 4.485760 3.782168 4.074766 2.676691 2.150454 42 H 2.714332 3.907681 6.135789 5.938003 7.129814 43 H 2.765927 3.474596 5.224505 5.385887 6.699340 26 27 28 29 30 26 C 0.000000 27 C 1.388599 0.000000 28 C 2.417895 1.405063 0.000000 29 C 2.794373 2.430912 1.405321 0.000000 30 C 2.420256 2.795324 2.418404 1.388270 0.000000 31 C 3.727669 2.458355 1.433102 2.460765 3.729361 32 H 12.562113 13.812087 14.033820 13.026998 11.697831 33 H 9.558013 10.910683 11.471074 10.771636 9.400207 34 H 9.044182 10.326301 10.702080 9.861880 8.512921 35 H 11.275217 12.301345 12.212473 11.067451 9.921119 36 H 6.274763 7.345878 7.333610 6.231867 4.931471 37 H 2.894859 4.231658 5.284206 5.315593 4.322989 38 H 1.084483 2.132017 3.392671 3.878731 3.410657 39 H 2.150367 1.084240 2.159614 3.412692 3.879551 40 H 3.878730 3.412558 2.159615 1.084369 2.150020 41 H 3.398652 3.878611 3.403453 2.148783 1.083344 42 H 8.340428 9.489584 9.598590 8.570602 7.283338 43 H 7.718021 8.967602 9.324612 8.504901 7.178267 31 32 33 34 35 31 C 0.000000 32 H 15.394428 0.000000 33 H 12.892079 4.169036 0.000000 34 H 12.091354 5.273894 3.868420 0.000000 35 H 13.420749 6.259987 7.387836 4.275339 0.000000 36 H 8.652436 6.857044 5.467159 4.526929 5.863994 37 H 6.619769 10.761425 7.266318 7.080878 10.183139 38 H 4.588492 12.562922 9.289457 8.963758 11.557116 39 H 2.677961 14.696414 11.629144 11.143416 13.270774 40 H 2.681275 13.366918 11.398065 10.371468 11.181261 41 H 4.606688 10.951129 8.969876 7.953437 9.056222 42 H 10.922583 4.592337 3.850058 4.528922 6.157772 43 H 10.700652 5.142108 2.792929 4.525809 7.271707 36 37 38 39 40 36 H 0.000000 37 H 5.559954 0.000000 38 H 6.633581 2.224002 0.000000 39 H 8.348556 4.675126 2.455013 0.000000 40 H 6.550369 6.340134 4.963053 4.307147 0.000000 41 H 4.117722 4.804975 4.304109 4.962848 2.481638 42 H 2.703490 7.111517 8.516228 10.423832 8.903294 43 H 3.318701 6.058845 7.684840 9.792054 9.032208 41 42 43 41 H 0.000000 42 H 6.541014 0.000000 43 H 6.662144 1.782534 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3103099 0.0577473 0.0545971 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0865824193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.001004 -0.000524 0.000405 Rot= 1.000000 0.000010 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2331 2152. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2537 1740. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576415 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027355 0.000016104 -0.000009731 2 9 -0.000004802 -0.000008841 -0.000013063 3 9 -0.000003211 -0.000018435 -0.000003108 4 8 -0.000023650 0.000000529 0.000047404 5 1 0.000032793 0.000005135 0.000007406 6 7 -0.000017450 0.000019746 -0.000023156 7 7 -0.000018559 -0.000044039 -0.000019030 8 7 0.000009030 -0.000010950 0.000018066 9 7 -0.000001088 0.000003058 0.000002976 10 7 0.000012952 0.000000729 0.000010183 11 6 0.000039924 0.000036311 -0.000048513 12 6 -0.000005291 0.000009830 0.000046322 13 6 -0.000015788 -0.000013355 0.000019199 14 6 -0.000017084 0.000006896 -0.000007400 15 6 0.000009361 0.000000625 0.000024084 16 6 0.000001621 0.000013592 -0.000008052 17 6 -0.000001514 0.000010501 0.000004997 18 6 -0.000002334 -0.000015542 -0.000001950 19 6 -0.000003655 0.000022742 0.000005688 20 6 0.000014970 -0.000010815 -0.000001586 21 6 0.000012220 -0.000033855 -0.000023522 22 6 0.000010666 -0.000014770 0.000001687 23 6 0.000027795 0.000000654 -0.000025408 24 6 -0.000018157 0.000010238 0.000015974 25 6 -0.000002404 0.000010598 -0.000002219 26 6 0.000004681 -0.000007241 -0.000019972 27 6 -0.000003687 0.000011819 0.000020216 28 6 0.000014569 -0.000012085 -0.000003236 29 6 -0.000002723 0.000010798 0.000015562 30 6 0.000006584 -0.000024291 -0.000013405 31 6 -0.000025830 0.000002025 -0.000007316 32 1 0.000001261 0.000001199 -0.000008418 33 1 -0.000001185 0.000004650 0.000009024 34 1 -0.000008523 0.000005656 -0.000003068 35 1 -0.000004094 -0.000003113 0.000000308 36 1 -0.000000564 0.000007678 -0.000000998 37 1 0.000003480 -0.000004503 -0.000003324 38 1 -0.000000323 0.000001826 0.000000300 39 1 0.000001078 0.000002246 -0.000000824 40 1 0.000001171 -0.000004159 0.000000845 41 1 0.000000147 0.000001318 -0.000002678 42 1 0.000004168 0.000004229 -0.000004790 43 1 0.000000804 0.000005258 0.000004522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048513 RMS 0.000015155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057100 RMS 0.000013729 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= -9.30D-08 DEPred=-1.90D-07 R= 4.89D-01 Trust test= 4.89D-01 RLast= 4.01D-03 DXMaxT set to 7.67D-02 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00623 0.00904 0.01077 0.01081 Eigenvalues --- 0.01222 0.01451 0.01498 0.01602 0.01714 Eigenvalues --- 0.01730 0.01742 0.01769 0.01958 0.02020 Eigenvalues --- 0.02021 0.02030 0.02059 0.02086 0.02093 Eigenvalues --- 0.02126 0.02129 0.02130 0.02157 0.02162 Eigenvalues --- 0.02166 0.02185 0.02230 0.02251 0.02295 Eigenvalues --- 0.02321 0.02416 0.02446 0.02449 0.03203 Eigenvalues --- 0.04346 0.05045 0.05454 0.06768 0.07313 Eigenvalues --- 0.07609 0.07951 0.09511 0.12647 0.13638 Eigenvalues --- 0.15664 0.15959 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16015 0.16067 Eigenvalues --- 0.16328 0.17406 0.19829 0.22031 0.22260 Eigenvalues --- 0.22912 0.22956 0.23264 0.23611 0.23648 Eigenvalues --- 0.23704 0.23980 0.24678 0.24915 0.24947 Eigenvalues --- 0.24992 0.24999 0.25162 0.25329 0.25771 Eigenvalues --- 0.25872 0.26614 0.27643 0.32385 0.33276 Eigenvalues --- 0.34313 0.34585 0.34939 0.35000 0.35171 Eigenvalues --- 0.35331 0.35381 0.35397 0.35532 0.35605 Eigenvalues --- 0.35687 0.35874 0.35918 0.36597 0.37595 Eigenvalues --- 0.39454 0.40001 0.40605 0.41169 0.41884 Eigenvalues --- 0.43167 0.43283 0.43793 0.44790 0.44932 Eigenvalues --- 0.45647 0.45738 0.46061 0.46131 0.47683 Eigenvalues --- 0.48420 0.49094 0.50642 0.50757 0.51583 Eigenvalues --- 0.52353 0.52780 0.53089 0.54824 0.54975 Eigenvalues --- 0.59055 0.65152 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.73094150D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90040 0.36865 -0.12151 -0.06397 -0.07289 RFO-DIIS coefs: -0.01068 Iteration 1 RMS(Cart)= 0.00060382 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38930 -0.00002 0.00004 -0.00009 -0.00005 3.38925 R2 3.22384 -0.00002 0.00006 -0.00011 -0.00005 3.22379 R3 2.55389 0.00002 -0.00005 0.00007 0.00001 2.55390 R4 2.59602 -0.00001 0.00003 -0.00000 0.00003 2.59605 R5 1.83078 -0.00003 0.00009 -0.00015 -0.00006 1.83072 R6 2.68632 -0.00001 0.00006 -0.00004 0.00002 2.68634 R7 2.57977 0.00000 -0.00001 0.00002 0.00001 2.57978 R8 2.49821 0.00005 -0.00002 0.00005 0.00003 2.49824 R9 2.57691 0.00003 0.00003 -0.00002 0.00001 2.57693 R10 2.50143 0.00000 -0.00001 0.00001 0.00000 2.50143 R11 2.55922 -0.00003 0.00003 -0.00005 -0.00002 2.55920 R12 2.73630 0.00002 -0.00004 0.00007 0.00002 2.73633 R13 2.53774 0.00000 -0.00001 0.00002 0.00002 2.53776 R14 2.54868 0.00000 -0.00003 0.00002 -0.00001 2.54867 R15 2.19875 0.00001 -0.00001 0.00001 0.00000 2.19875 R16 2.04314 0.00001 0.00001 -0.00001 0.00000 2.04314 R17 2.04050 0.00000 0.00002 -0.00003 -0.00001 2.04050 R18 2.94400 0.00000 -0.00003 0.00002 -0.00001 2.94399 R19 2.05519 0.00000 0.00001 -0.00001 0.00000 2.05519 R20 2.06547 0.00000 0.00002 -0.00003 -0.00001 2.06546 R21 2.97895 -0.00001 -0.00008 0.00002 -0.00006 2.97889 R22 2.80289 -0.00005 0.00007 -0.00012 -0.00005 2.80284 R23 2.64833 0.00001 0.00001 0.00001 0.00002 2.64834 R24 2.64313 -0.00002 0.00002 -0.00004 -0.00001 2.64311 R25 2.62802 0.00000 0.00001 -0.00001 0.00000 2.62802 R26 2.04569 -0.00001 0.00003 -0.00003 -0.00001 2.04568 R27 2.64748 -0.00001 0.00001 -0.00001 -0.00000 2.64748 R28 2.60380 0.00001 -0.00004 0.00007 0.00004 2.60384 R29 2.05636 0.00000 0.00001 -0.00001 -0.00000 2.05636 R30 2.58231 0.00001 -0.00003 0.00004 0.00001 2.58232 R31 2.62055 -0.00002 -0.00003 -0.00001 -0.00004 2.62051 R32 2.04814 0.00001 -0.00000 0.00001 0.00001 2.04815 R33 2.64520 0.00001 -0.00001 0.00004 0.00003 2.64523 R34 2.04180 0.00000 0.00001 -0.00002 -0.00001 2.04179 R35 2.78987 -0.00000 -0.00000 0.00000 0.00000 2.78988 R36 2.65539 -0.00000 -0.00001 0.00001 0.00000 2.65539 R37 2.65627 -0.00001 0.00002 -0.00003 -0.00001 2.65626 R38 2.62407 0.00002 -0.00002 0.00004 0.00002 2.62409 R39 2.04938 -0.00000 0.00002 -0.00004 -0.00001 2.04936 R40 2.65518 -0.00001 0.00001 -0.00002 -0.00001 2.65518 R41 2.04892 -0.00000 0.00002 -0.00003 -0.00001 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65568 R43 2.70817 0.00001 -0.00001 0.00001 0.00000 2.70817 R44 2.62345 0.00002 -0.00002 0.00003 0.00001 2.62346 R45 2.04916 -0.00000 0.00002 -0.00003 -0.00001 2.04915 R46 2.04722 0.00000 0.00001 -0.00001 -0.00000 2.04722 A1 1.54964 -0.00001 -0.00003 0.00003 -0.00001 1.54963 A2 1.90043 0.00000 -0.00009 0.00011 0.00002 1.90045 A3 1.78858 0.00002 0.00008 -0.00005 0.00003 1.78861 A4 1.78391 0.00005 0.00006 -0.00000 0.00006 1.78397 A5 1.91095 -0.00002 -0.00004 0.00001 -0.00004 1.91092 A6 2.10898 0.00002 -0.00001 0.00004 0.00003 2.10901 A7 2.26292 -0.00000 0.00005 -0.00005 0.00001 2.26293 A8 1.96627 -0.00001 -0.00002 0.00000 -0.00002 1.96625 A9 2.01314 -0.00005 -0.00008 0.00002 -0.00006 2.01308 A10 2.14928 0.00002 0.00004 -0.00002 0.00003 2.14931 A11 2.12074 0.00003 0.00004 -0.00000 0.00003 2.12077 A12 1.92817 -0.00000 -0.00002 0.00003 0.00001 1.92818 A13 2.21347 0.00001 -0.00001 0.00004 0.00003 2.21350 A14 2.14153 -0.00001 0.00004 -0.00007 -0.00004 2.14150 A15 1.97280 0.00001 -0.00004 0.00007 0.00003 1.97282 A16 1.87453 -0.00001 0.00004 -0.00009 -0.00005 1.87447 A17 1.90708 0.00000 -0.00000 0.00005 0.00005 1.90713 A18 1.91508 -0.00000 0.00001 -0.00002 -0.00001 1.91507 A19 1.88014 -0.00000 -0.00003 0.00005 0.00002 1.88016 A20 1.91400 -0.00000 0.00002 -0.00005 -0.00003 1.91397 A21 1.83179 0.00001 -0.00004 0.00011 0.00006 1.83185 A22 1.94548 0.00003 -0.00001 0.00019 0.00018 1.94566 A23 1.95390 -0.00004 -0.00010 -0.00009 -0.00019 1.95371 A24 1.93222 -0.00002 0.00008 -0.00005 0.00003 1.93225 A25 1.93925 0.00001 0.00010 -0.00011 -0.00001 1.93924 A26 1.86285 0.00000 -0.00002 -0.00005 -0.00006 1.86278 A27 2.09765 0.00004 0.00000 0.00012 0.00013 2.09778 A28 2.11903 -0.00003 0.00002 -0.00009 -0.00007 2.11895 A29 2.06514 -0.00001 -0.00002 -0.00003 -0.00006 2.06508 A30 2.08254 0.00001 0.00000 0.00001 0.00001 2.08255 A31 2.13092 0.00000 0.00004 0.00001 0.00005 2.13097 A32 2.06788 -0.00001 -0.00005 -0.00001 -0.00006 2.06781 A33 2.06687 -0.00000 0.00001 -0.00002 -0.00001 2.06686 A34 2.08841 0.00000 -0.00001 0.00003 0.00001 2.08842 A35 2.12624 -0.00000 0.00001 -0.00002 -0.00001 2.12623 A36 2.04810 0.00000 -0.00002 0.00006 0.00004 2.04814 A37 2.07865 -0.00001 0.00002 -0.00006 -0.00004 2.07861 A38 2.15437 0.00000 -0.00000 0.00000 0.00000 2.15437 A39 2.12837 -0.00001 0.00003 -0.00013 -0.00009 2.12828 A40 2.06441 -0.00002 0.00001 -0.00010 -0.00009 2.06431 A41 2.10575 0.00001 -0.00001 0.00002 0.00001 2.10575 A42 2.11208 0.00001 0.00000 0.00009 0.00009 2.11217 A43 2.23972 -0.00006 -0.00009 -0.00002 -0.00011 2.23961 A44 2.03739 0.00003 0.00005 -0.00002 0.00003 2.03742 A45 2.00606 0.00003 0.00005 0.00003 0.00008 2.00614 A46 1.95939 0.00002 0.00003 -0.00000 0.00002 1.95941 A47 2.19245 -0.00005 -0.00003 -0.00004 -0.00007 2.19238 A48 2.13043 0.00003 0.00000 0.00005 0.00006 2.13048 A49 1.94929 0.00001 -0.00000 0.00003 0.00002 1.94931 A50 2.09993 -0.00001 0.00004 -0.00006 -0.00002 2.09991 A51 2.23394 0.00000 -0.00004 0.00004 -0.00000 2.23393 A52 2.00013 -0.00001 0.00003 -0.00006 -0.00002 2.00011 A53 2.09256 0.00000 -0.00002 0.00004 0.00002 2.09258 A54 2.19045 0.00001 -0.00001 0.00002 0.00001 2.19045 A55 2.12445 0.00000 0.00001 0.00000 0.00001 2.12446 A56 2.08406 -0.00000 -0.00000 -0.00001 -0.00001 2.08405 A57 2.07468 -0.00000 -0.00001 0.00001 -0.00000 2.07468 A58 2.10851 -0.00000 0.00001 -0.00001 0.00000 2.10852 A59 2.10490 0.00000 -0.00001 0.00002 0.00001 2.10491 A60 2.06975 0.00000 0.00001 -0.00001 -0.00001 2.06975 A61 2.09225 -0.00000 0.00002 -0.00002 -0.00000 2.09224 A62 2.10005 0.00000 -0.00000 0.00001 0.00000 2.10005 A63 2.09089 -0.00000 -0.00001 0.00001 -0.00000 2.09089 A64 2.09020 -0.00000 -0.00003 0.00003 0.00000 2.09020 A65 2.09495 0.00000 0.00001 -0.00001 -0.00000 2.09495 A66 2.09804 -0.00000 0.00002 -0.00002 -0.00000 2.09803 A67 2.09306 -0.00000 0.00002 -0.00003 -0.00000 2.09306 A68 2.09033 -0.00000 -0.00002 0.00002 0.00000 2.09034 A69 2.09979 0.00000 -0.00000 0.00000 0.00000 2.09979 A70 2.10766 0.00000 -0.00001 0.00001 0.00001 2.10767 A71 2.07637 -0.00000 -0.00001 0.00001 -0.00000 2.07637 A72 2.09915 -0.00000 0.00002 -0.00002 -0.00000 2.09915 A73 3.14042 -0.00000 -0.00015 0.00006 -0.00009 3.14033 A74 3.14102 0.00003 0.00015 0.00057 0.00072 3.14174 D1 -0.00489 -0.00001 -0.00026 0.00006 -0.00020 -0.00509 D2 3.09117 -0.00000 -0.00025 0.00026 0.00001 3.09118 D3 -0.00167 0.00001 0.00028 -0.00007 0.00021 -0.00146 D4 3.13258 0.00000 0.00007 0.00002 0.00008 3.13267 D5 -2.91916 -0.00000 0.00033 -0.00002 0.00031 -2.91886 D6 -0.82670 -0.00000 0.00039 0.00009 0.00048 -0.82623 D7 1.25854 -0.00000 0.00029 0.00009 0.00039 1.25893 D8 0.00296 -0.00001 -0.00018 0.00000 -0.00018 0.00279 D9 3.13734 -0.00000 -0.00000 0.00001 0.00001 3.13735 D10 -0.00470 0.00001 0.00009 0.00001 0.00010 -0.00460 D11 3.13418 0.00000 0.00001 0.00006 0.00008 3.13425 D12 -0.00294 -0.00001 -0.00012 0.00003 -0.00009 -0.00303 D13 -3.11934 -0.00001 -0.00008 -0.00000 -0.00008 -3.11942 D14 -0.00003 0.00001 0.00019 -0.00002 0.00017 0.00013 D15 -3.13454 -0.00000 0.00001 -0.00002 -0.00001 -3.13455 D16 0.00508 -0.00000 0.00002 -0.00003 -0.00001 0.00507 D17 -3.13393 0.00000 0.00009 -0.00007 0.00002 -3.13391 D18 3.11858 -0.00000 -0.00003 0.00000 -0.00003 3.11855 D19 -0.02043 0.00000 0.00004 -0.00004 0.00000 -0.02043 D20 1.79993 -0.00000 0.00002 -0.00011 -0.00009 1.79984 D21 -0.31492 -0.00000 -0.00000 -0.00006 -0.00006 -0.31499 D22 -2.38995 0.00000 -0.00005 0.00003 -0.00002 -2.38998 D23 -1.31082 -0.00000 0.00007 -0.00014 -0.00008 -1.31089 D24 2.85752 -0.00000 0.00005 -0.00009 -0.00004 2.85747 D25 0.78249 0.00000 -0.00000 -0.00000 -0.00001 0.78248 D26 0.01036 0.00001 0.00017 -0.00003 0.00014 0.01051 D27 -3.08755 0.00000 0.00016 -0.00022 -0.00006 -3.08761 D28 -0.01196 0.00000 0.00005 -0.00003 0.00002 -0.01194 D29 3.13931 -0.00000 -0.00003 -0.00002 -0.00005 3.13926 D30 1.12400 0.00002 0.00007 0.00017 0.00024 1.12424 D31 -0.97727 -0.00001 0.00007 -0.00010 -0.00003 -0.97730 D32 -3.04405 -0.00001 -0.00002 0.00006 0.00004 -3.04401 D33 -3.06745 0.00002 0.00011 0.00007 0.00018 -3.06726 D34 1.11447 -0.00001 0.00010 -0.00019 -0.00009 1.11439 D35 -0.95231 -0.00001 0.00001 -0.00003 -0.00002 -0.95233 D36 -0.98468 0.00002 0.00012 0.00003 0.00015 -0.98453 D37 -3.08595 -0.00001 0.00012 -0.00023 -0.00011 -3.08606 D38 1.13046 -0.00001 0.00003 -0.00007 -0.00005 1.13041 D39 -0.05044 -0.00001 -0.00014 0.00016 0.00002 -0.05042 D40 -3.13489 -0.00001 -0.00008 0.00012 0.00004 -3.13485 D41 1.98163 0.00000 -0.00015 0.00038 0.00022 1.98186 D42 -1.10282 0.00001 -0.00010 0.00034 0.00024 -1.10257 D43 -2.18890 0.00001 0.00000 0.00019 0.00019 -2.18871 D44 1.00984 0.00001 0.00006 0.00015 0.00021 1.01005 D45 0.12558 -0.00002 -0.00030 -0.00040 -0.00070 0.12488 D46 -3.00931 -0.00001 -0.00026 -0.00024 -0.00050 -3.00981 D47 -1.91626 -0.00001 -0.00025 -0.00040 -0.00065 -1.91691 D48 1.23203 -0.00001 -0.00020 -0.00024 -0.00045 1.23158 D49 2.25875 -0.00000 -0.00039 -0.00025 -0.00064 2.25812 D50 -0.87614 0.00000 -0.00035 -0.00009 -0.00044 -0.87658 D51 -3.10686 -0.00000 0.00002 -0.00007 -0.00005 -3.10691 D52 -0.03158 0.00000 -0.00022 0.00019 -0.00003 -0.03161 D53 -0.02067 -0.00000 -0.00003 -0.00004 -0.00007 -0.02074 D54 3.05461 -0.00000 -0.00027 0.00022 -0.00005 3.05456 D55 0.05723 0.00000 -0.00005 0.00012 0.00007 0.05730 D56 -3.13103 0.00001 -0.00009 0.00024 0.00016 -3.13087 D57 -3.02825 0.00000 0.00000 0.00008 0.00008 -3.02816 D58 0.06668 0.00001 -0.00003 0.00021 0.00017 0.06685 D59 -3.13519 -0.00000 -0.00002 0.00001 -0.00001 -3.13520 D60 -0.05598 -0.00000 0.00007 -0.00013 -0.00006 -0.05604 D61 0.07032 -0.00000 0.00021 -0.00025 -0.00004 0.07028 D62 -3.13366 -0.00000 0.00030 -0.00039 -0.00009 -3.13375 D63 -3.11922 0.00000 0.00004 0.00001 0.00005 -3.11916 D64 0.08914 0.00000 0.00004 0.00003 0.00007 0.08921 D65 0.08551 0.00000 -0.00005 0.00016 0.00010 0.08562 D66 -2.98932 0.00000 -0.00006 0.00018 0.00012 -2.98920 D67 -0.03894 -0.00000 -0.00001 0.00000 -0.00001 -0.03895 D68 3.03274 0.00000 0.00000 -0.00003 -0.00003 3.03272 D69 3.05714 -0.00000 0.00001 -0.00006 -0.00005 3.05709 D70 -0.03669 -0.00000 0.00005 -0.00019 -0.00013 -0.03682 D71 0.06673 -0.00001 -0.00007 -0.00010 -0.00017 0.06656 D72 -3.12459 -0.00000 -0.00005 0.00012 0.00007 -3.12452 D73 -3.08146 -0.00002 -0.00011 -0.00025 -0.00036 -3.08182 D74 0.01040 -0.00001 -0.00010 -0.00003 -0.00013 0.01028 D75 0.00805 -0.00001 -0.00025 0.00007 -0.00018 0.00788 D76 3.13934 -0.00001 -0.00017 0.00006 -0.00011 3.13923 D77 -3.12550 -0.00000 -0.00002 -0.00002 -0.00004 -3.12555 D78 0.00579 0.00000 0.00006 -0.00003 0.00003 0.00581 D79 -3.08039 0.00000 -0.00001 -0.00008 -0.00009 -3.08048 D80 0.06089 0.00000 -0.00000 -0.00011 -0.00011 0.06079 D81 0.07201 -0.00000 -0.00009 -0.00007 -0.00016 0.07185 D82 -3.06989 -0.00000 -0.00009 -0.00010 -0.00018 -3.07007 D83 -3.13913 -0.00000 0.00000 -0.00002 -0.00002 -3.13915 D84 0.00817 -0.00000 0.00001 -0.00004 -0.00003 0.00814 D85 0.00277 -0.00000 -0.00001 0.00000 -0.00000 0.00277 D86 -3.13312 -0.00000 -0.00000 -0.00001 -0.00001 -3.13313 D87 3.13936 0.00000 -0.00000 0.00002 0.00002 3.13938 D88 -0.00142 0.00000 -0.00001 0.00003 0.00002 -0.00140 D89 -0.00253 0.00000 0.00001 -0.00001 -0.00000 -0.00253 D90 3.13987 0.00000 -0.00000 0.00001 0.00000 3.13987 D91 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D92 -3.14061 -0.00000 0.00000 -0.00001 -0.00000 -3.14061 D93 3.13496 0.00000 -0.00000 0.00002 0.00002 3.13498 D94 -0.00461 -0.00000 -0.00000 0.00001 0.00000 -0.00460 D95 -0.00097 -0.00000 -0.00000 -0.00001 -0.00002 -0.00099 D96 3.14158 -0.00000 -0.00001 -0.00002 -0.00003 3.14155 D97 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13861 D98 -0.00203 -0.00000 -0.00001 -0.00001 -0.00001 -0.00204 D99 0.00120 0.00000 0.00001 0.00001 0.00001 0.00122 D100 -3.14096 0.00000 -0.00000 0.00001 0.00001 -3.14095 D101 -3.14135 0.00000 0.00001 0.00001 0.00002 -3.14132 D102 -0.00032 0.00000 0.00000 0.00001 0.00002 -0.00030 D103 0.00057 -0.00000 -0.00001 0.00000 -0.00001 0.00056 D104 3.14134 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D105 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D106 0.00032 0.00000 0.00001 -0.00001 -0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.002468 0.000006 NO RMS Displacement 0.000604 0.000004 NO Predicted change in Energy=-8.601528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176909 5.322915 7.730744 2 9 0 -0.340664 7.441125 1.382259 3 9 0 2.915812 10.185499 4.810370 4 8 0 2.684666 5.923777 5.016200 5 1 0 1.733424 5.741755 4.993131 6 7 0 5.232718 6.059201 1.635379 7 7 0 4.967314 8.136433 2.517074 8 7 0 4.760629 7.180184 3.467028 9 7 0 1.865367 7.708085 8.759952 10 7 0 -0.068325 9.175919 15.990729 11 6 0 5.245372 7.411010 1.445335 12 6 0 4.920898 5.953622 2.915746 13 6 0 4.394978 7.544670 4.819863 14 6 0 2.882149 7.327569 5.121923 15 6 0 1.988854 8.115483 4.089389 16 6 0 1.183968 7.418691 3.177970 17 6 0 0.434957 8.131052 2.247631 18 6 0 0.409517 9.531762 2.236334 19 6 0 1.239102 10.187111 3.120016 20 6 0 2.026107 9.511383 4.009593 21 6 0 2.527898 7.837115 6.469049 22 6 0 2.184309 7.111627 7.599799 23 6 0 1.744859 5.481171 9.373481 24 6 0 1.628038 6.824148 9.750568 25 6 0 1.266063 7.308120 11.097537 26 6 0 1.081553 6.425207 12.174998 27 6 0 0.738373 6.900965 13.433615 28 6 0 0.573318 8.281079 13.639124 29 6 0 0.757927 9.172716 12.568688 30 6 0 1.100669 8.687086 11.314097 31 6 0 0.219120 8.775701 14.936689 32 1 0 5.471409 7.872142 0.493902 33 1 0 4.799004 5.040482 3.478997 34 1 0 1.170088 6.337205 3.132604 35 1 0 -0.298173 10.042916 1.586701 36 1 0 2.527988 8.913139 6.598908 37 1 0 1.589831 4.603081 9.983678 38 1 0 1.209709 5.356657 12.041334 39 1 0 0.598821 6.212709 14.259686 40 1 0 0.631163 10.237901 12.727297 41 1 0 1.244121 9.369332 10.484884 42 1 0 4.649262 8.593528 4.954097 43 1 0 4.965896 6.934726 5.524601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150402 0.000000 3 F 5.720077 5.467008 0.000000 4 O 2.826235 4.965933 4.272947 0.000000 5 H 2.804751 4.497566 4.601989 0.968775 0.000000 6 N 6.858102 5.747727 5.698680 4.235665 4.860075 7 N 6.548634 5.472284 3.696829 4.043756 4.724763 8 N 5.320182 5.517024 3.773572 2.878909 3.682668 9 N 2.616365 7.705077 4.779144 4.227374 4.251212 10 N 9.386909 14.713636 11.615711 11.772666 11.661343 11 C 7.299451 5.586474 4.944503 4.638982 5.263749 12 C 5.577766 5.678757 5.051609 3.068147 3.810565 13 C 4.281268 5.852705 3.026880 2.364532 3.219378 14 C 3.364810 4.938067 2.875059 1.421551 1.962387 15 C 4.592740 3.634552 2.379923 2.479255 2.552759 16 C 5.109399 2.355756 3.649553 2.804630 2.531566 17 C 6.401918 1.351465 4.116191 4.195024 3.864263 18 C 7.143291 2.379701 3.651650 5.091317 4.869991 19 C 6.767473 3.613295 2.380894 4.884791 4.849135 20 C 5.604728 4.097616 1.373773 3.783897 3.906803 21 C 2.834831 5.853281 2.901138 2.407532 2.683292 22 C 1.793514 6.718770 4.214819 2.887271 2.979021 23 C 1.705959 8.488253 6.657613 4.479401 4.388108 24 C 2.575781 8.618877 6.112495 4.933697 4.880152 25 C 4.013224 9.848141 7.108407 6.396209 6.319469 26 C 4.708104 10.933344 8.470068 7.353216 7.243704 27 C 6.089529 12.111617 9.481021 8.694586 8.577625 28 C 6.799352 12.319563 9.330648 9.185286 9.085549 29 C 6.343514 11.372840 8.116261 8.444406 8.373299 30 C 5.031535 10.112925 6.916534 7.057508 7.002139 31 C 8.226805 13.631472 10.573647 10.612657 10.505822 32 H 8.350100 5.895349 5.524002 5.658025 6.225283 33 H 5.003250 6.047776 5.638278 2.759281 3.490297 34 H 4.815118 2.562171 4.546628 2.452101 2.033093 35 H 8.133493 2.610157 4.554347 6.134012 5.850739 36 H 3.780743 6.132652 2.228940 3.386118 3.642462 37 H 2.436911 9.260978 7.725590 5.255354 5.120816 38 H 4.417895 10.971077 8.860888 7.200668 7.078116 39 H 6.775631 12.969956 10.509095 9.480309 9.347628 40 H 7.177182 11.725028 8.240151 9.071358 9.013746 41 H 4.982858 9.438608 5.971665 6.622199 6.599855 42 H 4.951688 6.243831 2.357940 3.315278 4.078756 43 H 3.904287 6.750928 3.909028 2.546469 3.486333 6 7 8 9 10 6 N 0.000000 7 N 2.272161 0.000000 8 N 2.198728 1.363651 0.000000 9 N 8.050926 6.984203 6.056094 0.000000 10 N 15.617011 14.421428 13.569998 7.627439 0.000000 11 C 1.365161 1.323699 2.091770 8.063270 15.585852 12 C 1.322013 2.219405 1.354272 6.824160 14.360735 13 C 3.612390 2.445524 1.448003 4.685077 12.139617 14 C 4.392029 3.433280 2.507805 3.796564 11.412828 15 C 4.557753 3.368062 2.990795 4.689924 12.124290 16 C 4.540944 3.907127 3.596240 5.630859 12.993185 17 C 5.261742 4.540362 4.593748 6.680966 13.791946 18 C 5.973532 4.774858 5.096735 6.928412 13.767293 19 C 5.932348 4.297487 4.643618 6.192468 12.976406 20 C 5.276059 3.573346 3.634072 5.083664 12.167449 21 C 5.817336 4.653865 3.798523 2.388270 9.959676 22 C 6.780465 5.884679 4.870516 1.342923 8.929914 23 C 8.507496 8.027761 6.845999 2.313025 7.792738 24 C 8.912640 8.074422 7.030132 1.348699 6.880994 25 C 10.335694 9.381349 8.393630 2.446107 5.404868 26 C 11.333564 10.550020 9.483371 3.731310 4.842359 27 C 12.653302 11.772051 10.751249 4.874903 3.516391 28 C 13.066623 11.959437 11.055184 5.079767 2.596630 29 C 12.216995 10.946587 10.140612 4.228242 3.520379 30 C 10.846989 9.625060 8.788774 2.840221 4.845245 31 C 14.472055 13.311682 12.438815 6.480896 1.163528 32 H 2.155621 2.101710 3.134245 9.019869 16.508790 33 H 2.150540 3.246311 2.140079 6.603850 14.047640 34 H 4.338655 4.246766 3.703301 5.833505 13.225859 35 H 6.816385 5.676762 6.109202 7.847795 14.431928 36 H 6.332230 4.818190 4.218589 2.561510 9.747625 37 H 9.224153 8.924245 7.691694 3.348803 7.729488 38 H 11.178642 10.609349 9.457959 4.089812 5.640732 39 H 13.448780 12.675701 11.607675 5.838438 3.496027 40 H 12.714813 11.290129 10.590311 4.864467 3.502439 41 H 10.255711 8.880778 8.149141 2.474081 5.663414 42 H 4.216293 2.499835 2.054585 4.797772 12.016740 43 H 3.995470 3.238722 2.082304 4.547403 11.828194 11 12 13 14 15 11 C 0.000000 12 C 2.095561 0.000000 13 C 3.482596 2.536471 0.000000 14 C 4.371394 3.303247 1.557891 0.000000 15 C 4.253495 3.827265 2.578537 1.576360 0.000000 16 C 4.415551 4.022416 3.608638 2.582842 1.401444 17 C 4.929730 5.031029 4.758360 3.859519 2.409754 18 C 5.339359 5.798038 5.148500 4.393063 2.816730 19 C 5.153785 5.614248 4.453260 3.858007 2.406960 20 C 4.620677 4.715292 3.183716 2.595984 1.398676 21 C 5.727473 4.679739 2.508252 1.483199 2.455777 22 C 6.880202 5.547094 3.578077 2.583309 3.656352 23 C 8.878816 7.211987 5.658321 4.772668 5.909379 24 C 9.077798 7.636460 5.699734 4.821886 5.817790 25 C 10.440809 9.062790 7.018209 6.190321 7.091431 26 C 11.551401 10.034774 8.144323 7.335003 8.310072 27 C 12.817646 11.358544 9.379864 8.594300 9.505436 28 C 13.087155 11.802938 9.639853 8.875956 9.655496 29 C 12.123108 10.994188 8.713378 7.960603 8.633159 30 C 10.779582 9.622799 7.371069 6.585208 7.301507 31 C 14.461751 13.212642 11.013783 10.272217 11.010530 32 H 1.081184 3.138330 4.469886 5.330985 5.011480 33 H 3.155064 1.079784 2.869167 3.406510 4.210125 34 H 4.539590 3.776603 3.834675 2.805238 2.179011 35 H 6.138225 6.762203 6.222559 5.475889 3.899864 36 H 6.016634 5.296267 2.919480 2.195666 2.687863 37 H 9.703132 7.929415 6.571666 5.720978 6.873051 38 H 11.523113 9.869429 8.190420 7.386460 8.452905 39 H 13.683346 12.142176 10.261345 9.484472 10.439716 40 H 12.512589 11.533576 9.162276 8.448590 8.997857 41 H 10.077623 9.081718 6.734223 5.967687 6.559659 42 H 3.750348 3.346306 1.087558 2.180254 2.837961 43 H 4.116475 2.787599 1.092994 2.158351 3.509530 16 17 18 19 20 16 C 0.000000 17 C 1.390686 0.000000 18 C 2.439574 1.400986 0.000000 19 C 2.769576 2.373833 1.377893 0.000000 20 C 2.404195 2.746194 2.399630 1.366504 0.000000 21 C 3.579445 4.720929 5.027449 4.289464 3.017266 22 C 4.543956 5.722339 6.146031 5.515476 4.321278 23 C 6.515591 7.714626 8.314403 7.842671 6.715133 24 C 6.614357 7.708794 8.079584 7.444798 6.351259 25 C 7.920764 8.926858 9.176011 8.481165 7.461300 26 C 9.052293 10.093593 10.434527 9.806602 8.780120 27 C 10.278367 11.257505 11.506882 10.836042 9.863302 28 C 10.514388 11.393322 11.472344 10.711109 9.815912 29 C 9.562619 10.378516 10.344460 9.515142 8.659162 30 C 8.234823 9.107862 9.143137 8.331398 7.408892 31 C 11.876021 12.707256 12.724265 11.944296 11.099904 32 H 5.078581 5.339330 5.604743 5.492539 5.188188 33 H 4.337624 5.487513 6.401828 6.268139 5.287670 34 H 1.082526 2.131076 3.403963 3.850546 3.402541 35 H 3.408143 2.151635 1.088176 2.176020 3.399296 36 H 3.967692 4.891426 4.889035 3.922617 2.704503 37 H 7.376317 8.580603 9.257775 8.855183 7.744125 38 H 9.100102 10.208532 10.686900 10.145149 9.079489 39 H 11.162491 12.165375 12.474492 11.844749 10.861989 40 H 9.972119 10.691150 10.517037 9.626630 8.858446 41 H 7.563042 8.369016 8.292257 7.410133 6.523885 42 H 4.067325 5.029832 5.122691 4.187190 2.935216 43 H 4.477039 5.718316 6.190144 5.499912 4.192466 21 22 23 24 25 21 C 0.000000 22 C 1.386716 0.000000 23 C 3.820909 2.448969 0.000000 24 C 3.550241 2.240064 1.399796 0.000000 25 C 4.826485 3.621595 2.557216 1.476340 0.000000 26 C 6.053366 4.756015 3.029798 2.517074 1.405169 27 C 7.251479 6.014026 4.417411 3.789754 2.429299 28 C 7.444962 6.358959 5.235237 4.284385 2.808240 29 C 6.490163 5.565295 4.981053 3.770234 2.428829 30 C 5.121905 4.177601 3.802481 2.488629 1.405632 31 C 8.826796 7.775671 6.643124 5.717470 4.241342 32 H 6.660921 7.866205 9.922239 10.077483 11.421039 33 H 4.681826 5.301631 6.653342 7.250455 8.698621 34 H 3.901954 4.645881 6.325480 6.651637 8.024465 35 H 6.057191 7.135302 9.252969 8.984403 10.019080 36 H 1.083832 2.089341 4.482181 3.886741 4.940263 37 H 4.867398 3.511280 1.080471 2.233594 2.943254 38 H 6.240244 4.874114 2.723844 2.752478 2.168440 39 H 8.188654 6.904775 5.071839 4.665328 3.412378 40 H 6.966135 6.202989 5.925781 4.637713 3.412159 41 H 4.485833 3.782182 4.074771 2.676673 2.150447 42 H 2.714301 3.907911 6.136227 5.938403 7.130229 43 H 2.765886 3.474906 5.225111 5.386309 6.699687 26 27 28 29 30 26 C 0.000000 27 C 1.388609 0.000000 28 C 2.417898 1.405059 0.000000 29 C 2.794376 2.430912 1.405323 0.000000 30 C 2.420250 2.795325 2.418408 1.388275 0.000000 31 C 3.727674 2.458351 1.433102 2.460765 3.729365 32 H 12.562343 13.812349 14.034080 13.027235 11.698039 33 H 9.558103 10.910754 11.471098 10.771636 9.400223 34 H 9.043255 10.325455 10.701484 9.861525 8.512554 35 H 11.274019 12.300230 12.211654 11.066916 9.920548 36 H 6.274931 7.346073 7.333818 6.232076 4.931667 37 H 2.894887 4.231704 5.284246 5.315629 4.323007 38 H 1.084476 2.132016 3.392664 3.878726 3.410648 39 H 2.150374 1.084235 2.159607 3.412687 3.879547 40 H 3.878727 3.412553 2.159613 1.084363 2.150023 41 H 3.398645 3.878612 3.403455 2.148786 1.083343 42 H 8.340957 9.490103 9.598992 8.570877 7.283602 43 H 7.718517 8.968032 9.324854 8.504985 7.178371 31 32 33 34 35 31 C 0.000000 32 H 15.394709 0.000000 33 H 12.892088 4.169079 0.000000 34 H 12.090783 5.274480 3.869174 0.000000 35 H 13.419971 6.260554 7.388258 4.275267 0.000000 36 H 8.652650 6.857004 5.467068 4.527095 5.863941 37 H 6.619813 10.761471 7.266429 7.079590 10.181631 38 H 4.588487 12.563157 9.289597 8.962617 11.555695 39 H 2.677954 14.696688 11.629227 11.142432 13.269500 40 H 2.681273 13.367151 11.398031 10.371306 11.180991 41 H 4.606690 10.951313 8.969872 7.953320 9.055940 42 H 10.922980 4.592348 3.849998 4.529182 6.157695 43 H 10.700864 5.142200 2.792939 4.526239 7.271749 36 37 38 39 40 36 H 0.000000 37 H 5.559983 0.000000 38 H 6.633733 2.224031 0.000000 39 H 8.348744 4.675173 2.455014 0.000000 40 H 6.550579 6.340164 4.963043 4.307137 0.000000 41 H 4.117916 4.804985 4.304101 4.962843 2.481641 42 H 2.703213 7.111995 8.516853 10.424412 8.903466 43 H 3.318381 6.059518 7.685509 9.792567 9.032148 41 42 43 41 H 0.000000 42 H 6.541136 0.000000 43 H 6.662081 1.782514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3103075 0.0577479 0.0546003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1131279423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000122 -0.000085 0.000079 Rot= 1.000000 0.000002 -0.000004 -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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1790 1334. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2477 2252. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576423 A.U. after 8 cycles NFock= 8 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 -0.000002895 0.000009097 0.000012625 2 9 -0.000002025 -0.000005053 -0.000009199 3 9 -0.000010119 -0.000008235 -0.000007667 4 8 0.000001568 0.000015764 -0.000001667 5 1 0.000001140 0.000000999 -0.000005751 6 7 0.000001559 0.000009681 -0.000011990 7 7 -0.000001664 -0.000018708 -0.000006922 8 7 0.000007122 -0.000010624 -0.000000358 9 7 0.000004879 0.000003087 -0.000003034 10 7 -0.000010336 -0.000000116 -0.000001959 11 6 0.000005654 0.000018126 -0.000022477 12 6 -0.000009553 0.000008944 0.000028292 13 6 -0.000013042 -0.000006846 0.000008950 14 6 -0.000000909 -0.000005335 0.000012422 15 6 -0.000001034 -0.000006850 0.000000885 16 6 0.000003543 0.000006318 -0.000001380 17 6 -0.000000338 0.000007627 0.000009347 18 6 0.000003509 -0.000007756 0.000000679 19 6 -0.000006612 0.000008634 -0.000001327 20 6 0.000017452 0.000003555 0.000011618 21 6 0.000003619 -0.000009332 -0.000018395 22 6 -0.000007162 -0.000007355 0.000007026 23 6 0.000005463 0.000003602 -0.000015945 24 6 -0.000007019 -0.000001130 0.000015412 25 6 0.000000482 0.000008069 -0.000002819 26 6 0.000003966 -0.000001476 -0.000011712 27 6 -0.000003612 0.000009403 0.000008794 28 6 -0.000006010 -0.000006927 -0.000009962 29 6 -0.000003914 0.000003243 0.000010295 30 6 0.000005885 -0.000017050 -0.000008273 31 6 0.000020369 0.000001475 0.000011756 32 1 0.000001261 0.000001189 -0.000005945 33 1 -0.000001680 -0.000001399 0.000006238 34 1 -0.000004499 -0.000002732 0.000002624 35 1 -0.000003856 -0.000000526 0.000000201 36 1 0.000001676 0.000004371 0.000002995 37 1 0.000001388 -0.000005468 -0.000000312 38 1 0.000000428 -0.000002431 -0.000000791 39 1 0.000000180 -0.000000335 0.000001078 40 1 0.000000107 -0.000000635 0.000000941 41 1 0.000000758 0.000001948 -0.000002719 42 1 0.000001620 0.000002023 -0.000002051 43 1 0.000002651 -0.000000836 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028292 RMS 0.000007942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028668 RMS 0.000005109 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= -8.19D-08 DEPred=-8.60D-08 R= 9.52D-01 Trust test= 9.52D-01 RLast= 2.05D-03 DXMaxT set to 7.67D-02 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00456 0.00903 0.01078 0.01080 Eigenvalues --- 0.01234 0.01456 0.01498 0.01602 0.01728 Eigenvalues --- 0.01735 0.01767 0.01932 0.01962 0.02019 Eigenvalues --- 0.02021 0.02053 0.02083 0.02093 0.02097 Eigenvalues --- 0.02114 0.02129 0.02131 0.02152 0.02162 Eigenvalues --- 0.02166 0.02221 0.02233 0.02282 0.02297 Eigenvalues --- 0.02356 0.02412 0.02447 0.02449 0.03296 Eigenvalues --- 0.04356 0.05203 0.05463 0.06781 0.07487 Eigenvalues --- 0.07957 0.08132 0.09504 0.12772 0.14000 Eigenvalues --- 0.15705 0.15869 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16012 0.16065 Eigenvalues --- 0.16606 0.17545 0.19935 0.22032 0.22357 Eigenvalues --- 0.22939 0.23120 0.23544 0.23650 0.23688 Eigenvalues --- 0.23969 0.24036 0.24756 0.24914 0.24943 Eigenvalues --- 0.24999 0.25051 0.25162 0.25304 0.25783 Eigenvalues --- 0.26195 0.26865 0.29413 0.32629 0.33205 Eigenvalues --- 0.34359 0.34543 0.34997 0.35039 0.35255 Eigenvalues --- 0.35352 0.35374 0.35398 0.35554 0.35617 Eigenvalues --- 0.35843 0.35891 0.36061 0.36889 0.37475 Eigenvalues --- 0.38844 0.40150 0.40606 0.41162 0.41876 Eigenvalues --- 0.43173 0.43230 0.43961 0.44786 0.44923 Eigenvalues --- 0.45654 0.45867 0.46075 0.46289 0.47601 Eigenvalues --- 0.48344 0.49305 0.50615 0.50739 0.51640 Eigenvalues --- 0.52284 0.52584 0.53339 0.54854 0.55013 Eigenvalues --- 0.58871 0.64196 1.25573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.61451607D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20383 -0.10174 0.06590 -0.06358 -0.03907 RFO-DIIS coefs: -0.05793 -0.00741 Iteration 1 RMS(Cart)= 0.00049717 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38925 -0.00001 0.00004 -0.00007 -0.00004 3.38921 R2 3.22379 -0.00001 0.00004 -0.00009 -0.00004 3.22375 R3 2.55390 0.00001 -0.00005 0.00006 0.00001 2.55391 R4 2.59605 -0.00001 0.00003 -0.00002 0.00000 2.59606 R5 1.83072 -0.00000 0.00003 -0.00007 -0.00004 1.83068 R6 2.68634 -0.00002 0.00009 -0.00008 0.00000 2.68635 R7 2.57978 0.00000 -0.00001 0.00002 0.00001 2.57979 R8 2.49824 0.00003 -0.00003 0.00006 0.00003 2.49827 R9 2.57693 0.00001 0.00002 -0.00001 0.00002 2.57694 R10 2.50143 0.00000 -0.00001 0.00001 -0.00000 2.50143 R11 2.55920 -0.00002 0.00003 -0.00006 -0.00003 2.55918 R12 2.73633 0.00001 -0.00003 0.00006 0.00002 2.73635 R13 2.53776 0.00000 -0.00000 0.00001 0.00001 2.53777 R14 2.54867 0.00001 -0.00002 0.00002 -0.00000 2.54867 R15 2.19875 0.00000 -0.00000 0.00001 0.00000 2.19875 R16 2.04314 0.00001 0.00000 0.00000 0.00001 2.04315 R17 2.04050 0.00001 0.00000 -0.00000 0.00000 2.04050 R18 2.94399 -0.00000 -0.00004 0.00002 -0.00002 2.94397 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06546 0.00000 0.00001 -0.00001 -0.00000 2.06546 R21 2.97889 -0.00001 -0.00009 0.00003 -0.00006 2.97883 R22 2.80284 -0.00001 0.00005 -0.00007 -0.00001 2.80283 R23 2.64834 -0.00000 0.00001 -0.00001 0.00000 2.64835 R24 2.64311 -0.00000 0.00003 -0.00001 0.00001 2.64313 R25 2.62802 -0.00000 0.00001 -0.00001 -0.00000 2.62801 R26 2.04568 0.00000 0.00002 -0.00001 0.00000 2.04568 R27 2.64748 -0.00000 0.00002 -0.00002 -0.00000 2.64748 R28 2.60384 0.00000 -0.00002 0.00005 0.00002 2.60386 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58232 0.00001 -0.00003 0.00004 0.00001 2.58233 R31 2.62051 0.00001 -0.00003 0.00002 -0.00001 2.62051 R32 2.04815 0.00000 -0.00000 0.00001 0.00001 2.04815 R33 2.64523 0.00000 -0.00000 0.00002 0.00002 2.64525 R34 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 R35 2.78988 -0.00001 0.00001 -0.00002 -0.00001 2.78987 R36 2.65539 -0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65626 -0.00001 0.00002 -0.00003 -0.00002 2.65624 R38 2.62409 0.00001 -0.00002 0.00004 0.00002 2.62411 R39 2.04936 0.00000 0.00001 -0.00001 -0.00000 2.04936 R40 2.65518 -0.00001 0.00001 -0.00002 -0.00001 2.65517 R41 2.04891 0.00000 0.00001 -0.00001 -0.00000 2.04890 R42 2.65568 -0.00000 0.00000 -0.00000 0.00000 2.65568 R43 2.70817 0.00001 -0.00001 0.00002 0.00001 2.70818 R44 2.62346 0.00001 -0.00002 0.00003 0.00002 2.62348 R45 2.04915 -0.00000 0.00001 -0.00002 -0.00001 2.04914 R46 2.04722 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.54963 0.00000 -0.00002 0.00003 0.00000 1.54963 A2 1.90045 -0.00000 -0.00005 0.00006 0.00001 1.90046 A3 1.78861 0.00001 0.00004 -0.00001 0.00003 1.78863 A4 1.78397 0.00002 0.00003 0.00002 0.00005 1.78402 A5 1.91092 -0.00001 -0.00003 0.00001 -0.00002 1.91090 A6 2.10901 0.00001 -0.00002 0.00005 0.00003 2.10904 A7 2.26293 -0.00001 0.00005 -0.00006 -0.00001 2.26291 A8 1.96625 -0.00000 -0.00001 0.00001 -0.00000 1.96625 A9 2.01308 -0.00002 -0.00004 -0.00002 -0.00005 2.01303 A10 2.14931 0.00001 0.00002 -0.00000 0.00002 2.14933 A11 2.12077 0.00001 0.00001 0.00002 0.00003 2.12081 A12 1.92818 -0.00000 -0.00001 0.00001 -0.00000 1.92818 A13 2.21350 0.00001 -0.00001 0.00004 0.00003 2.21354 A14 2.14150 -0.00000 0.00001 -0.00005 -0.00003 2.14146 A15 1.97282 0.00000 -0.00003 0.00003 0.00000 1.97283 A16 1.87447 -0.00000 0.00002 -0.00005 -0.00002 1.87445 A17 1.90713 -0.00000 0.00002 -0.00001 0.00001 1.90713 A18 1.91507 0.00000 0.00001 0.00000 0.00002 1.91509 A19 1.88016 0.00000 -0.00003 0.00004 0.00001 1.88017 A20 1.91397 -0.00000 -0.00000 -0.00002 -0.00002 1.91395 A21 1.83185 -0.00000 -0.00002 0.00002 -0.00000 1.83185 A22 1.94566 -0.00000 0.00003 -0.00002 0.00001 1.94567 A23 1.95371 0.00001 -0.00010 0.00006 -0.00004 1.95366 A24 1.93225 0.00000 0.00008 -0.00002 0.00006 1.93231 A25 1.93924 0.00000 0.00007 -0.00004 0.00003 1.93927 A26 1.86278 -0.00000 -0.00005 0.00000 -0.00005 1.86274 A27 2.09778 -0.00000 0.00004 -0.00001 0.00004 2.09782 A28 2.11895 0.00000 -0.00001 0.00001 0.00000 2.11896 A29 2.06508 0.00000 -0.00004 -0.00000 -0.00004 2.06505 A30 2.08255 0.00000 0.00001 0.00000 0.00002 2.08257 A31 2.13097 -0.00000 0.00005 -0.00001 0.00003 2.13101 A32 2.06781 -0.00000 -0.00007 0.00002 -0.00005 2.06777 A33 2.06686 -0.00000 -0.00000 -0.00001 -0.00001 2.06685 A34 2.08842 0.00000 0.00000 0.00001 0.00002 2.08844 A35 2.12623 -0.00000 -0.00000 -0.00001 -0.00001 2.12622 A36 2.04814 0.00000 -0.00001 0.00004 0.00003 2.04817 A37 2.07861 -0.00000 0.00001 -0.00004 -0.00003 2.07857 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.12828 -0.00000 0.00001 -0.00007 -0.00006 2.12822 A40 2.06431 -0.00000 -0.00002 -0.00002 -0.00004 2.06428 A41 2.10575 0.00000 -0.00000 -0.00001 -0.00001 2.10574 A42 2.11217 -0.00000 0.00002 0.00003 0.00005 2.11222 A43 2.23961 0.00001 -0.00005 0.00007 0.00001 2.23962 A44 2.03742 -0.00000 0.00002 -0.00003 -0.00001 2.03741 A45 2.00614 -0.00001 0.00004 -0.00004 -0.00000 2.00614 A46 1.95941 -0.00000 0.00001 -0.00001 0.00000 1.95941 A47 2.19238 0.00000 -0.00001 0.00000 -0.00001 2.19237 A48 2.13048 -0.00000 -0.00000 0.00001 0.00001 2.13049 A49 1.94931 0.00000 0.00000 0.00001 0.00001 1.94933 A50 2.09991 -0.00000 0.00003 -0.00005 -0.00002 2.09989 A51 2.23393 0.00000 -0.00003 0.00004 0.00001 2.23394 A52 2.00011 -0.00000 0.00002 -0.00004 -0.00002 2.00009 A53 2.09258 -0.00000 -0.00001 0.00001 0.00001 2.09258 A54 2.19045 0.00001 -0.00001 0.00003 0.00002 2.19047 A55 2.12446 0.00000 0.00001 -0.00000 0.00001 2.12447 A56 2.08405 -0.00000 -0.00000 -0.00001 -0.00001 2.08404 A57 2.07468 0.00000 -0.00001 0.00001 0.00000 2.07468 A58 2.10852 -0.00000 0.00001 -0.00001 -0.00000 2.10851 A59 2.10491 0.00000 -0.00000 0.00001 0.00001 2.10492 A60 2.06975 0.00000 -0.00000 -0.00000 -0.00000 2.06974 A61 2.09224 0.00000 0.00001 -0.00001 -0.00000 2.09224 A62 2.10005 0.00000 -0.00000 0.00001 0.00000 2.10006 A63 2.09089 -0.00000 -0.00001 0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 -0.00002 0.00002 0.00000 2.09021 A65 2.09495 0.00000 0.00001 -0.00001 -0.00000 2.09495 A66 2.09803 0.00000 0.00001 -0.00001 -0.00000 2.09803 A67 2.09306 -0.00000 0.00001 -0.00002 -0.00000 2.09305 A68 2.09034 -0.00000 -0.00001 0.00001 0.00000 2.09034 A69 2.09979 0.00000 -0.00000 0.00001 0.00000 2.09980 A70 2.10767 0.00000 -0.00000 0.00001 0.00000 2.10767 A71 2.07637 -0.00000 -0.00001 0.00001 -0.00000 2.07637 A72 2.09915 -0.00000 0.00001 -0.00001 -0.00000 2.09914 A73 3.14033 0.00000 -0.00007 0.00009 0.00001 3.14034 A74 3.14174 -0.00002 0.00013 -0.00090 -0.00077 3.14097 D1 -0.00509 0.00000 -0.00006 0.00004 -0.00002 -0.00511 D2 3.09118 0.00000 -0.00006 0.00009 0.00003 3.09122 D3 -0.00146 -0.00000 0.00006 -0.00002 0.00005 -0.00142 D4 3.13267 0.00000 0.00001 0.00002 0.00003 3.13270 D5 -2.91886 0.00000 0.00060 0.00003 0.00063 -2.91823 D6 -0.82623 0.00000 0.00070 0.00000 0.00070 -0.82553 D7 1.25893 0.00000 0.00059 0.00003 0.00062 1.25954 D8 0.00279 -0.00000 -0.00005 -0.00002 -0.00007 0.00272 D9 3.13735 -0.00000 -0.00000 0.00001 0.00001 3.13736 D10 -0.00460 -0.00000 0.00003 -0.00001 0.00002 -0.00458 D11 3.13425 0.00000 -0.00000 0.00003 0.00003 3.13429 D12 -0.00303 -0.00000 -0.00003 -0.00004 -0.00007 -0.00310 D13 -3.11942 -0.00000 -0.00002 -0.00001 -0.00002 -3.11944 D14 0.00013 0.00000 0.00005 0.00004 0.00009 0.00022 D15 -3.13455 0.00000 0.00000 0.00001 0.00001 -3.13454 D16 0.00507 0.00000 -0.00000 0.00003 0.00003 0.00510 D17 -3.13391 0.00000 0.00003 -0.00001 0.00002 -3.13389 D18 3.11855 -0.00000 -0.00002 -0.00000 -0.00002 3.11853 D19 -0.02043 -0.00000 0.00001 -0.00004 -0.00003 -0.02046 D20 1.79984 -0.00000 0.00000 -0.00006 -0.00006 1.79978 D21 -0.31499 -0.00000 -0.00001 -0.00005 -0.00006 -0.31505 D22 -2.38998 0.00000 -0.00004 0.00000 -0.00003 -2.39001 D23 -1.31089 0.00000 0.00002 -0.00002 -0.00000 -1.31089 D24 2.85747 -0.00000 0.00000 -0.00001 -0.00001 2.85747 D25 0.78248 0.00000 -0.00002 0.00004 0.00002 0.78251 D26 0.01051 -0.00000 0.00004 -0.00005 -0.00001 0.01050 D27 -3.08761 -0.00000 0.00004 -0.00010 -0.00006 -3.08767 D28 -0.01194 0.00000 0.00001 0.00004 0.00005 -0.01190 D29 3.13926 0.00000 -0.00001 0.00001 0.00001 3.13927 D30 1.12424 -0.00000 0.00011 -0.00013 -0.00003 1.12421 D31 -0.97730 0.00000 0.00004 -0.00011 -0.00007 -0.97736 D32 -3.04401 0.00000 0.00001 -0.00007 -0.00006 -3.04408 D33 -3.06726 -0.00000 0.00013 -0.00017 -0.00004 -3.06731 D34 1.11439 0.00000 0.00006 -0.00015 -0.00008 1.11430 D35 -0.95233 0.00000 0.00003 -0.00011 -0.00008 -0.95241 D36 -0.98453 -0.00000 0.00012 -0.00017 -0.00005 -0.98457 D37 -3.08606 0.00000 0.00006 -0.00014 -0.00009 -3.08615 D38 1.13041 0.00000 0.00002 -0.00011 -0.00008 1.13032 D39 -0.05042 0.00000 -0.00009 0.00013 0.00004 -0.05039 D40 -3.13485 0.00000 -0.00006 0.00003 -0.00003 -3.13488 D41 1.98186 -0.00000 -0.00005 0.00012 0.00007 1.98193 D42 -1.10257 -0.00000 -0.00001 0.00002 0.00001 -1.10256 D43 -2.18871 -0.00000 0.00005 0.00007 0.00012 -2.18860 D44 1.01005 -0.00000 0.00008 -0.00003 0.00005 1.01010 D45 0.12488 -0.00000 -0.00032 -0.00013 -0.00045 0.12443 D46 -3.00981 -0.00000 -0.00025 -0.00011 -0.00036 -3.01017 D47 -1.91691 -0.00000 -0.00028 -0.00016 -0.00044 -1.91735 D48 1.23158 -0.00000 -0.00021 -0.00014 -0.00035 1.23123 D49 2.25812 -0.00000 -0.00038 -0.00012 -0.00050 2.25762 D50 -0.87658 -0.00000 -0.00031 -0.00010 -0.00041 -0.87699 D51 -3.10691 -0.00000 -0.00001 -0.00006 -0.00007 -3.10699 D52 -0.03161 0.00000 -0.00019 0.00016 -0.00003 -0.03164 D53 -0.02074 0.00000 -0.00005 0.00003 -0.00001 -0.02075 D54 3.05456 0.00000 -0.00023 0.00026 0.00003 3.05460 D55 0.05730 -0.00000 0.00004 0.00006 0.00009 0.05740 D56 -3.13087 0.00000 0.00001 0.00017 0.00018 -3.13069 D57 -3.02816 -0.00000 0.00007 -0.00004 0.00003 -3.02813 D58 0.06685 0.00000 0.00004 0.00007 0.00011 0.06696 D59 -3.13520 -0.00000 0.00000 -0.00008 -0.00008 -3.13528 D60 -0.05604 -0.00000 0.00002 -0.00010 -0.00008 -0.05612 D61 0.07028 -0.00000 0.00017 -0.00030 -0.00012 0.07015 D62 -3.13375 -0.00000 0.00019 -0.00031 -0.00012 -3.13387 D63 -3.11916 0.00000 0.00003 0.00004 0.00007 -3.11909 D64 0.08921 0.00000 0.00005 0.00009 0.00014 0.08935 D65 0.08562 0.00000 0.00001 0.00005 0.00007 0.08569 D66 -2.98920 0.00000 0.00003 0.00010 0.00014 -2.98906 D67 -0.03895 0.00000 -0.00002 0.00005 0.00003 -0.03891 D68 3.03272 0.00000 -0.00004 0.00000 -0.00004 3.03268 D69 3.05709 0.00000 -0.00004 -0.00000 -0.00004 3.05705 D70 -0.03682 -0.00000 -0.00001 -0.00012 -0.00013 -0.03695 D71 0.06656 -0.00000 0.00001 -0.00004 -0.00002 0.06654 D72 -3.12452 -0.00000 0.00001 0.00002 0.00003 -3.12449 D73 -3.08182 -0.00000 -0.00006 -0.00006 -0.00011 -3.08194 D74 0.01028 -0.00000 -0.00006 0.00000 -0.00005 0.01022 D75 0.00788 -0.00000 -0.00006 -0.00001 -0.00006 0.00781 D76 3.13923 -0.00000 -0.00004 0.00002 -0.00002 3.13922 D77 -3.12555 -0.00000 -0.00000 -0.00005 -0.00005 -3.12560 D78 0.00581 -0.00000 0.00002 -0.00002 -0.00001 0.00581 D79 -3.08048 -0.00000 -0.00009 -0.00007 -0.00016 -3.08064 D80 0.06079 -0.00000 -0.00009 -0.00008 -0.00016 0.06062 D81 0.07185 -0.00000 -0.00011 -0.00009 -0.00021 0.07164 D82 -3.07007 -0.00000 -0.00010 -0.00010 -0.00021 -3.07028 D83 -3.13915 -0.00000 0.00000 -0.00001 -0.00001 -3.13916 D84 0.00814 -0.00000 -0.00000 -0.00002 -0.00002 0.00811 D85 0.00277 -0.00000 -0.00001 0.00000 -0.00000 0.00276 D86 -3.13313 -0.00000 -0.00001 -0.00001 -0.00002 -3.13315 D87 3.13938 0.00000 -0.00000 0.00001 0.00001 3.13939 D88 -0.00140 0.00000 -0.00000 0.00002 0.00001 -0.00139 D89 -0.00253 0.00000 0.00001 -0.00000 0.00000 -0.00253 D90 3.13987 0.00000 0.00000 0.00001 0.00001 3.13988 D91 -0.00103 -0.00000 0.00000 -0.00001 -0.00001 -0.00104 D92 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D93 3.13498 -0.00000 0.00001 -0.00000 0.00001 3.13499 D94 -0.00460 0.00000 0.00000 0.00001 0.00002 -0.00458 D95 -0.00099 0.00000 -0.00000 0.00003 0.00002 -0.00096 D96 3.14155 0.00000 -0.00001 0.00004 0.00004 3.14159 D97 3.13861 0.00000 0.00000 0.00001 0.00001 3.13862 D98 -0.00204 0.00000 -0.00000 0.00003 0.00003 -0.00201 D99 0.00122 -0.00000 0.00000 -0.00003 -0.00002 0.00119 D100 -3.14095 -0.00000 -0.00000 -0.00001 -0.00001 -3.14095 D101 -3.14132 -0.00000 0.00001 -0.00005 -0.00004 -3.14136 D102 -0.00030 -0.00000 0.00000 -0.00002 -0.00002 -0.00032 D103 0.00056 0.00000 -0.00000 0.00002 0.00001 0.00057 D104 3.14133 0.00000 -0.00000 0.00001 0.00001 3.14134 D105 -3.14046 -0.00000 -0.00000 -0.00001 -0.00001 -3.14046 D106 0.00032 -0.00000 0.00000 -0.00002 -0.00001 0.00030 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002157 0.000006 NO RMS Displacement 0.000497 0.000004 NO Predicted change in Energy=-2.266216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176561 5.322993 7.730553 2 9 0 -0.341046 7.440729 1.382946 3 9 0 2.915899 10.185506 4.810260 4 8 0 2.685207 5.923813 5.016336 5 1 0 1.734008 5.741720 4.992820 6 7 0 5.232840 6.059219 1.635236 7 7 0 4.967263 8.136477 2.516729 8 7 0 4.760851 7.180315 3.466842 9 7 0 1.865642 7.708153 8.759950 10 7 0 -0.068908 9.175910 15.990519 11 6 0 5.245341 7.411012 1.445024 12 6 0 4.921195 5.953729 2.915670 13 6 0 4.395307 7.544881 4.819697 14 6 0 2.882547 7.327636 5.121950 15 6 0 1.988988 8.115388 4.089570 16 6 0 1.183955 7.418510 3.178344 17 6 0 0.434631 8.130773 2.248184 18 6 0 0.408956 9.531477 2.236950 19 6 0 1.238667 10.186969 3.120425 20 6 0 2.026045 9.511297 4.009723 21 6 0 2.528372 7.837165 6.469095 22 6 0 2.184514 7.111696 7.599771 23 6 0 1.744444 5.481222 9.373250 24 6 0 1.627939 6.824201 9.750463 25 6 0 1.265976 7.308154 11.097436 26 6 0 1.080899 6.425188 12.174754 27 6 0 0.737745 6.900949 13.433390 28 6 0 0.573304 8.281109 13.639050 29 6 0 0.758466 9.172796 12.568751 30 6 0 1.101178 8.687160 11.314145 31 6 0 0.219179 8.775734 14.936638 32 1 0 5.471202 7.872070 0.493510 33 1 0 4.799488 5.040650 3.479062 34 1 0 1.170131 6.337021 3.132976 35 1 0 -0.299054 10.042508 1.587566 36 1 0 2.528682 8.913187 6.599012 37 1 0 1.589141 4.603107 9.983345 38 1 0 1.208568 5.356597 12.040974 39 1 0 0.597753 6.212656 14.259353 40 1 0 0.632170 10.238016 12.727476 41 1 0 1.245061 9.369446 10.485036 42 1 0 4.649500 8.593779 4.953787 43 1 0 4.966391 6.935085 5.524429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149494 0.000000 3 F 5.720031 5.466989 0.000000 4 O 2.826071 4.965961 4.272904 0.000000 5 H 2.804705 4.497074 4.601894 0.968756 0.000000 6 N 6.858262 5.748080 5.698705 4.235636 4.859629 7 N 6.548868 5.472447 3.696877 4.043724 4.724386 8 N 5.320473 5.517227 3.773565 2.878894 3.682383 9 N 2.616355 7.704621 4.779160 4.227316 4.251524 10 N 9.386914 14.712788 11.615789 11.772594 11.661628 11 C 7.299665 5.586811 4.944586 4.639000 5.263350 12 C 5.577987 5.679048 5.051596 3.068116 3.810204 13 C 4.281671 5.852790 3.026819 2.364524 3.219297 14 C 3.364791 4.938066 2.875010 1.421554 1.962383 15 C 4.592320 3.634561 2.379905 2.479237 2.552484 16 C 5.108724 2.355754 3.649527 2.804655 2.531108 17 C 6.401118 1.351471 4.116170 4.195048 3.863804 18 C 7.142509 2.379717 3.651636 5.091321 4.869584 19 C 6.766919 3.613331 2.380893 4.884819 4.848863 20 C 5.604384 4.097601 1.373775 3.783888 3.906594 21 C 2.834803 5.853173 2.901140 2.407493 2.683523 22 C 1.793495 6.718306 4.214807 2.887195 2.979259 23 C 1.705935 8.487279 6.657587 4.479243 4.388182 24 C 2.575780 8.618141 6.112513 4.933606 4.880387 25 C 4.013220 9.847407 7.108444 6.396123 6.319740 26 C 4.708103 10.932355 8.470123 7.353103 7.243884 27 C 6.089539 12.110671 9.481088 8.694492 8.577854 28 C 6.799354 12.318862 9.330702 9.185214 9.085870 29 C 6.343511 11.372388 8.116296 8.444358 8.373691 30 C 5.031520 10.112483 6.916557 7.057452 7.002517 31 C 8.226811 13.630798 10.573707 10.612593 10.506163 32 H 8.350285 5.895708 5.524119 5.658042 6.224854 33 H 5.003464 6.048072 5.638222 2.759235 3.490004 34 H 4.814444 2.562115 4.546628 2.452191 2.032575 35 H 8.132575 2.610150 4.554353 6.133998 5.850289 36 H 3.780723 6.132766 2.228983 3.386107 3.642741 37 H 2.436877 9.259837 7.725559 5.255169 5.120817 38 H 4.417903 10.969890 8.860957 7.200537 7.078198 39 H 6.775645 12.968862 10.509171 9.480203 9.347807 40 H 7.177174 11.724774 8.240175 9.071328 9.014191 41 H 4.982835 9.438418 5.971661 6.622166 6.600296 42 H 4.952161 6.243876 2.357873 3.315280 4.078708 43 H 3.904994 6.751033 3.908937 2.546494 3.486406 6 7 8 9 10 6 N 0.000000 7 N 2.272127 0.000000 8 N 2.198729 1.363659 0.000000 9 N 8.050997 6.984363 6.056224 0.000000 10 N 15.617185 14.421736 13.570242 7.627446 0.000000 11 C 1.365167 1.323699 2.091818 8.063424 15.586133 12 C 1.322029 2.219384 1.354258 6.824223 14.360894 13 C 3.612401 2.445563 1.448015 4.685239 12.139883 14 C 4.392030 3.433284 2.507810 3.796569 11.412844 15 C 4.557868 3.368145 2.990883 4.689723 12.124035 16 C 4.541181 3.907254 3.596408 5.630534 12.992689 17 C 5.262114 4.540584 4.593982 6.680531 13.791216 18 C 5.973985 4.775193 5.097018 6.927913 13.766461 19 C 5.932751 4.297837 4.643895 6.192082 12.975797 20 C 5.276226 3.573503 3.634193 5.083475 12.167202 21 C 5.817339 4.653921 3.798545 2.388278 9.959700 22 C 6.780537 5.884827 4.870660 1.342928 8.929925 23 C 8.507635 8.028003 6.846261 2.313017 7.792767 24 C 8.912767 8.074655 7.030352 1.348699 6.880998 25 C 10.335816 9.381588 8.393835 2.446107 5.404877 26 C 11.333754 10.550345 9.483670 3.731314 4.842375 27 C 12.653490 11.772376 10.751535 4.874912 3.516397 28 C 13.066737 11.959675 11.055366 5.079767 2.596635 29 C 12.217043 10.946738 10.140701 4.228236 3.520378 30 C 10.847026 9.625196 8.788854 2.840206 4.845251 31 C 14.472164 13.311915 12.438986 6.480898 1.163530 32 H 2.155640 2.101733 3.134299 9.020032 16.509092 33 H 2.150574 3.246287 2.140049 6.603848 14.047713 34 H 4.338894 4.246883 3.703496 5.833231 13.225390 35 H 6.816943 5.677182 6.109539 7.847179 14.430836 36 H 6.332193 4.818194 4.218520 2.561520 9.747662 37 H 9.224301 8.924504 7.691980 3.348799 7.729541 38 H 11.178901 10.609749 9.458351 4.089826 5.640746 39 H 13.449011 12.676077 11.608016 5.838449 3.496034 40 H 12.714806 11.290211 10.590321 4.864455 3.502432 41 H 10.255679 8.880818 8.149118 2.474053 5.663419 42 H 4.216285 2.499871 2.054577 4.798028 12.017142 43 H 3.995492 3.238765 2.082318 4.547623 11.828550 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482656 2.536462 0.000000 14 C 4.371445 3.303237 1.557882 0.000000 15 C 4.253658 3.827356 2.578553 1.576328 0.000000 16 C 4.415802 4.022629 3.608710 2.582843 1.401445 17 C 4.930117 5.031333 4.758455 3.859514 2.409764 18 C 5.339864 5.798383 5.148606 4.393040 2.816738 19 C 5.154255 5.614558 4.453373 3.858009 2.407005 20 C 4.620903 4.715415 3.183748 2.595962 1.398682 21 C 5.727549 4.679719 2.508265 1.483193 2.455704 22 C 6.880346 5.547172 3.578278 2.583308 3.656109 23 C 8.879028 7.212167 5.658676 4.772638 5.908968 24 C 9.078010 7.636599 5.700014 4.821890 5.817493 25 C 10.441025 9.062913 7.018459 6.190325 7.091161 26 C 11.551690 10.034978 8.144684 7.335012 8.309729 27 C 12.817937 11.358737 9.380198 8.594316 9.505127 28 C 13.087371 11.803039 9.640059 8.875963 9.655267 29 C 12.123252 10.994211 8.713470 7.960602 8.633006 30 C 10.779712 9.622814 7.371156 6.585200 7.301342 31 C 14.461965 13.212734 11.013970 10.272226 11.010320 32 H 1.081188 3.138376 4.469955 5.331041 5.011654 33 H 3.155109 1.079785 2.869119 3.406472 4.210184 34 H 4.539821 3.776852 3.834803 2.805299 2.179034 35 H 6.138844 6.762616 6.222687 5.475855 3.899866 36 H 6.016673 5.296180 2.919334 2.195656 2.687945 37 H 9.703353 7.929615 6.572052 5.720937 6.872596 38 H 11.523468 9.869718 8.190894 7.386481 8.452503 39 H 13.683682 12.142419 10.261742 9.484493 10.439368 40 H 12.512675 11.533533 9.162268 8.448582 8.997773 41 H 10.077675 9.081651 6.734178 5.967667 6.559579 42 H 3.750385 3.346282 1.087557 2.180257 2.837967 43 H 4.116535 2.787602 1.092993 2.158353 3.509539 16 17 18 19 20 16 C 0.000000 17 C 1.390684 0.000000 18 C 2.439565 1.400985 0.000000 19 C 2.769605 2.373862 1.377904 0.000000 20 C 2.404176 2.746173 2.399606 1.366510 0.000000 21 C 3.579353 4.720810 5.027292 4.289348 3.017211 22 C 4.543596 5.721895 6.145551 5.515113 4.321070 23 C 6.514913 7.713773 8.313536 7.842046 6.714777 24 C 6.613854 7.708132 8.078870 7.444269 6.350989 25 C 7.920286 8.926203 9.175286 8.480627 7.461047 26 C 9.051669 10.092744 10.433623 9.805956 8.779812 27 C 10.277789 11.256694 11.506000 10.835409 9.863018 28 C 10.513959 11.392702 11.471631 10.710578 9.815689 29 C 9.562337 10.378091 10.343931 9.514725 8.659001 30 C 8.234536 9.107441 9.142620 8.330989 7.408722 31 C 11.875619 12.706662 12.723570 11.943777 11.099697 32 H 5.078832 5.339743 5.605315 5.493068 5.188442 33 H 4.337826 5.487795 6.402121 6.268387 5.287748 34 H 1.082529 2.131047 3.403940 3.850579 3.402544 35 H 3.408116 2.151614 1.088177 2.176031 3.399282 36 H 3.967785 4.891515 4.889080 3.922655 2.704588 37 H 7.375548 8.579629 9.256798 8.854492 7.743731 38 H 9.099357 10.207535 10.685873 10.144437 9.079141 39 H 11.161831 12.164455 12.473507 11.844055 10.861674 40 H 9.971961 10.690887 10.516661 9.626312 8.858342 41 H 7.562912 8.368801 8.291939 7.409850 6.523782 42 H 4.067365 5.029889 5.122763 4.187273 2.935236 43 H 4.477123 5.718417 6.190233 5.499992 4.192473 21 22 23 24 25 21 C 0.000000 22 C 1.386713 0.000000 23 C 3.820880 2.448946 0.000000 24 C 3.550246 2.240068 1.399805 0.000000 25 C 4.826493 3.621598 2.557231 1.476335 0.000000 26 C 6.053379 4.756020 3.029816 2.517072 1.405168 27 C 7.251500 6.014039 4.417443 3.789761 2.429305 28 C 7.444973 6.358963 5.235263 4.284384 2.808244 29 C 6.490168 5.565295 4.981074 3.770230 2.428832 30 C 5.121902 4.177592 3.802486 2.488613 1.405624 31 C 8.826809 7.775679 6.643156 5.717473 4.241349 32 H 6.661013 7.866348 9.922433 10.077692 11.421260 33 H 4.681749 5.301657 6.653485 7.250535 8.698674 34 H 3.901915 4.645574 6.324812 6.651170 8.024021 35 H 6.056996 7.134731 9.251924 8.983523 10.018166 36 H 1.083837 2.089340 4.482166 3.886752 4.940282 37 H 4.867365 3.511255 1.080472 2.233606 2.943283 38 H 6.240267 4.874128 2.723866 2.752485 2.168440 39 H 8.188677 6.904789 5.071873 4.665336 3.412382 40 H 6.966132 6.202984 5.925797 4.637704 3.412159 41 H 4.485817 3.782164 4.074768 2.676652 2.150441 42 H 2.714371 3.908191 6.136694 5.938799 7.130602 43 H 2.765878 3.475209 5.225714 5.386735 6.700050 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405054 0.000000 29 C 2.794378 2.430910 1.405323 0.000000 30 C 2.420243 2.795324 2.418411 1.388283 0.000000 31 C 3.727684 2.458350 1.433106 2.460768 3.729373 32 H 12.562631 13.812646 14.034313 13.027402 11.698189 33 H 9.558238 10.910872 11.471119 10.771581 9.400163 34 H 9.042649 10.324897 10.701088 9.861285 8.512311 35 H 11.272881 12.299101 12.210725 11.066217 9.919877 36 H 6.274960 7.346107 7.333837 6.232082 4.931666 37 H 2.894920 4.231757 5.284298 5.315676 4.323034 38 H 1.084474 2.132022 3.392665 3.878727 3.410640 39 H 2.150384 1.084232 2.159599 3.412682 3.879543 40 H 3.878726 3.412547 2.159610 1.084360 2.150030 41 H 3.398639 3.878613 3.403460 2.148793 1.083345 42 H 8.341466 9.490583 9.599319 8.571060 7.283780 43 H 7.719059 8.968516 9.325131 8.505084 7.178471 31 32 33 34 35 31 C 0.000000 32 H 15.394944 0.000000 33 H 12.892096 4.169132 0.000000 34 H 12.090412 5.274691 3.869442 0.000000 35 H 13.419054 6.261279 7.388604 4.275211 0.000000 36 H 8.652670 6.857077 5.466919 4.527218 5.863962 37 H 6.619874 10.761668 7.266600 7.078812 10.180446 38 H 4.588492 12.563502 9.289827 8.961872 11.554412 39 H 2.677948 14.697027 11.629396 11.141784 13.268241 40 H 2.681273 13.367269 11.397909 10.371191 11.180474 41 H 4.606700 10.951393 8.969733 7.953239 9.055511 42 H 10.923285 4.592400 3.849940 4.529274 6.157796 43 H 10.701107 5.142268 2.792896 4.526402 7.271855 36 37 38 39 40 36 H 0.000000 37 H 5.559967 0.000000 38 H 6.633776 2.224055 0.000000 39 H 8.348783 4.675227 2.455023 0.000000 40 H 6.550573 6.340209 4.963040 4.307128 0.000000 41 H 4.117893 4.805005 4.304095 4.962841 2.481650 42 H 2.703082 7.112504 8.517486 10.424967 8.903521 43 H 3.318138 6.060187 7.686236 9.793151 9.032094 41 42 43 41 H 0.000000 42 H 6.541145 0.000000 43 H 6.661984 1.782503 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102943 0.0577491 0.0546025 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1195022831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000251 -0.000201 0.000130 Rot= 1.000000 0.000004 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2867 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576424 A.U. after 8 cycles NFock= 8 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 0.000004956 0.000004996 0.000008653 2 9 -0.000001949 -0.000001389 -0.000003702 3 9 -0.000008584 -0.000006600 -0.000008209 4 8 0.000015042 0.000016401 -0.000008349 5 1 -0.000014714 -0.000002861 -0.000003119 6 7 0.000007554 0.000000061 -0.000005289 7 7 0.000007019 0.000003126 0.000004061 8 7 0.000001586 -0.000002466 -0.000013389 9 7 0.000002275 0.000003108 -0.000004998 10 7 0.000017169 0.000000288 0.000001118 11 6 -0.000012745 -0.000001087 0.000002621 12 6 -0.000003999 0.000005934 0.000009716 13 6 -0.000007905 0.000001932 0.000001640 14 6 0.000002952 -0.000020308 0.000016309 15 6 -0.000008474 0.000006002 -0.000008688 16 6 0.000001180 -0.000001086 -0.000000717 17 6 0.000002457 0.000006554 0.000007401 18 6 0.000003056 -0.000003649 0.000002309 19 6 -0.000007207 -0.000001029 -0.000006908 20 6 0.000015801 0.000005500 0.000017411 21 6 0.000003043 0.000001540 -0.000013708 22 6 -0.000007797 -0.000004744 0.000007564 23 6 -0.000003077 0.000003418 -0.000005531 24 6 0.000000970 -0.000005072 0.000008484 25 6 0.000002025 0.000004161 -0.000002178 26 6 -0.000001314 0.000001504 -0.000002534 27 6 0.000002464 0.000004727 -0.000000403 28 6 0.000015352 -0.000001689 -0.000002681 29 6 0.000001342 -0.000001642 0.000005150 30 6 0.000000354 -0.000006582 -0.000002820 31 6 -0.000031614 -0.000001277 0.000000342 32 1 0.000000297 0.000000599 -0.000002286 33 1 -0.000000807 -0.000003033 0.000000854 34 1 -0.000001098 -0.000002402 -0.000000095 35 1 -0.000002096 0.000001276 -0.000000332 36 1 0.000001275 0.000002604 0.000002525 37 1 0.000000480 -0.000004164 0.000000827 38 1 0.000000215 -0.000003909 -0.000001182 39 1 0.000000831 -0.000001866 0.000002029 40 1 0.000000578 0.000001509 0.000000888 41 1 0.000000232 0.000001359 -0.000001429 42 1 0.000000328 0.000003214 -0.000000084 43 1 0.000002544 -0.000002957 -0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031614 RMS 0.000006759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028552 RMS 0.000003740 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= -8.29D-09 DEPred=-2.27D-08 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.85D-03 DXMaxT set to 7.67D-02 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00283 0.00906 0.01079 0.01081 Eigenvalues --- 0.01240 0.01457 0.01504 0.01599 0.01728 Eigenvalues --- 0.01735 0.01765 0.01957 0.02013 0.02018 Eigenvalues --- 0.02031 0.02039 0.02066 0.02084 0.02093 Eigenvalues --- 0.02129 0.02130 0.02149 0.02162 0.02166 Eigenvalues --- 0.02198 0.02232 0.02266 0.02295 0.02314 Eigenvalues --- 0.02407 0.02447 0.02449 0.03244 0.04352 Eigenvalues --- 0.04782 0.05198 0.05488 0.06996 0.07545 Eigenvalues --- 0.07959 0.08262 0.09484 0.12778 0.14051 Eigenvalues --- 0.15661 0.15782 0.15982 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16037 0.16070 Eigenvalues --- 0.16619 0.17545 0.20002 0.22024 0.22335 Eigenvalues --- 0.22906 0.23068 0.23531 0.23643 0.23707 Eigenvalues --- 0.23968 0.24165 0.24713 0.24913 0.24950 Eigenvalues --- 0.25001 0.25100 0.25163 0.25482 0.25783 Eigenvalues --- 0.26108 0.26875 0.29445 0.32701 0.33223 Eigenvalues --- 0.34369 0.34620 0.34999 0.35038 0.35247 Eigenvalues --- 0.35365 0.35391 0.35426 0.35562 0.35614 Eigenvalues --- 0.35843 0.35899 0.36211 0.36883 0.37988 Eigenvalues --- 0.38766 0.40324 0.40634 0.41162 0.41873 Eigenvalues --- 0.43238 0.43358 0.44038 0.44740 0.44880 Eigenvalues --- 0.45461 0.45874 0.46084 0.46332 0.47776 Eigenvalues --- 0.48332 0.49332 0.50519 0.50689 0.51313 Eigenvalues --- 0.52332 0.52967 0.54393 0.54898 0.55694 Eigenvalues --- 0.58766 0.63736 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.77150700D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.69680 0.63845 -0.22150 -0.11375 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014598 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 3.38921 -0.00000 0.00001 -0.00002 -0.00001 3.38920 R2 3.22375 -0.00000 0.00000 -0.00002 -0.00001 3.22374 R3 2.55391 0.00000 -0.00001 0.00001 0.00001 2.55392 R4 2.59606 -0.00001 0.00000 -0.00002 -0.00002 2.59604 R5 1.83068 0.00001 -0.00002 0.00003 0.00000 1.83069 R6 2.68635 -0.00001 0.00003 -0.00005 -0.00002 2.68633 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57980 R8 2.49827 0.00000 -0.00001 0.00002 0.00001 2.49828 R9 2.57694 -0.00000 -0.00000 0.00001 0.00000 2.57694 R10 2.50143 0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55918 -0.00001 0.00001 -0.00002 -0.00001 2.55916 R12 2.73635 0.00000 -0.00000 0.00001 0.00001 2.73636 R13 2.53777 -0.00000 -0.00000 -0.00000 -0.00000 2.53776 R14 2.54867 0.00000 0.00000 0.00001 0.00001 2.54868 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00001 0.00001 0.00000 2.04315 R17 2.04050 0.00000 -0.00001 0.00001 0.00001 2.04050 R18 2.94397 -0.00000 -0.00001 -0.00000 -0.00001 2.94396 R19 2.05519 0.00000 -0.00000 0.00001 0.00000 2.05519 R20 2.06546 0.00000 -0.00001 0.00001 0.00000 2.06546 R21 2.97883 0.00000 -0.00001 0.00001 0.00000 2.97883 R22 2.80283 -0.00000 -0.00000 -0.00000 -0.00001 2.80282 R23 2.64835 -0.00000 0.00000 -0.00001 -0.00000 2.64835 R24 2.64313 -0.00000 0.00000 0.00000 0.00000 2.64313 R25 2.62801 -0.00000 0.00000 -0.00001 -0.00000 2.62801 R26 2.04568 0.00000 -0.00001 0.00001 0.00000 2.04569 R27 2.64748 -0.00000 0.00001 -0.00002 -0.00000 2.64747 R28 2.60386 -0.00000 0.00000 -0.00000 -0.00000 2.60386 R29 2.05636 0.00000 -0.00000 0.00001 0.00000 2.05636 R30 2.58233 0.00001 -0.00001 0.00001 0.00001 2.58234 R31 2.62051 0.00001 -0.00001 0.00002 0.00001 2.62052 R32 2.04815 0.00000 -0.00000 0.00001 0.00001 2.04816 R33 2.64525 -0.00000 -0.00000 0.00000 0.00000 2.64525 R34 2.04180 0.00000 -0.00001 0.00001 0.00001 2.04180 R35 2.78987 -0.00000 0.00001 -0.00002 -0.00001 2.78986 R36 2.65538 -0.00000 0.00000 -0.00001 -0.00000 2.65538 R37 2.65624 -0.00000 0.00001 -0.00001 -0.00001 2.65624 R38 2.62411 0.00000 -0.00000 0.00001 0.00001 2.62412 R39 2.04936 0.00000 -0.00001 0.00001 0.00000 2.04936 R40 2.65517 -0.00000 0.00000 -0.00001 -0.00000 2.65516 R41 2.04890 0.00000 -0.00001 0.00001 0.00000 2.04890 R42 2.65568 -0.00000 0.00000 -0.00001 -0.00000 2.65567 R43 2.70818 0.00000 -0.00001 0.00002 0.00001 2.70819 R44 2.62348 0.00000 -0.00001 0.00002 0.00001 2.62348 R45 2.04914 0.00000 -0.00000 0.00001 0.00000 2.04914 R46 2.04723 0.00000 -0.00001 0.00001 0.00000 2.04723 A1 1.54963 0.00000 -0.00000 0.00001 0.00001 1.54964 A2 1.90046 0.00000 0.00001 -0.00001 0.00000 1.90047 A3 1.78863 -0.00000 -0.00002 0.00002 0.00000 1.78864 A4 1.78402 -0.00000 -0.00002 0.00002 0.00000 1.78402 A5 1.91090 0.00001 0.00000 0.00000 0.00000 1.91090 A6 2.10904 0.00000 -0.00002 0.00003 0.00001 2.10905 A7 2.26291 -0.00001 0.00001 -0.00003 -0.00002 2.26290 A8 1.96625 0.00000 0.00000 0.00000 0.00000 1.96625 A9 2.01303 0.00000 0.00003 -0.00003 -0.00001 2.01302 A10 2.14933 -0.00000 -0.00001 0.00001 -0.00000 2.14932 A11 2.12081 -0.00000 -0.00002 0.00002 0.00001 2.12082 A12 1.92818 -0.00000 0.00001 -0.00001 -0.00000 1.92818 A13 2.21354 0.00000 -0.00000 0.00001 0.00001 2.21355 A14 2.14146 0.00000 -0.00001 0.00000 -0.00000 2.14146 A15 1.97283 -0.00000 0.00000 -0.00001 -0.00000 1.97282 A16 1.87445 0.00000 -0.00000 0.00000 -0.00000 1.87445 A17 1.90713 -0.00000 0.00002 -0.00003 -0.00001 1.90712 A18 1.91509 0.00000 -0.00000 0.00001 0.00001 1.91510 A19 1.88017 0.00000 -0.00000 0.00001 0.00001 1.88018 A20 1.91395 0.00000 -0.00001 0.00002 0.00000 1.91396 A21 1.83185 -0.00000 0.00002 -0.00002 -0.00000 1.83184 A22 1.94567 -0.00000 0.00005 -0.00008 -0.00003 1.94564 A23 1.95366 0.00001 -0.00005 0.00009 0.00004 1.95371 A24 1.93231 0.00000 0.00001 -0.00001 -0.00000 1.93230 A25 1.93927 -0.00000 -0.00001 0.00002 0.00001 1.93928 A26 1.86274 -0.00000 -0.00002 0.00000 -0.00001 1.86273 A27 2.09782 -0.00000 0.00003 -0.00004 -0.00001 2.09781 A28 2.11896 -0.00000 -0.00002 0.00003 0.00000 2.11896 A29 2.06505 0.00000 -0.00001 0.00002 0.00000 2.06505 A30 2.08257 -0.00000 0.00001 -0.00001 0.00000 2.08257 A31 2.13101 0.00000 0.00001 -0.00000 0.00000 2.13101 A32 2.06777 0.00000 -0.00002 0.00002 -0.00000 2.06776 A33 2.06685 -0.00000 -0.00000 0.00000 0.00000 2.06685 A34 2.08844 -0.00000 0.00001 -0.00001 0.00000 2.08844 A35 2.12622 0.00000 -0.00001 0.00001 -0.00000 2.12622 A36 2.04817 0.00000 -0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 -0.00000 -0.00000 -0.00001 2.07857 A38 2.15437 -0.00000 0.00000 -0.00000 0.00000 2.15437 A39 2.12822 0.00000 -0.00000 0.00000 0.00000 2.12822 A40 2.06428 0.00000 -0.00002 0.00002 0.00001 2.06428 A41 2.10574 0.00000 0.00001 -0.00000 0.00000 2.10574 A42 2.11222 -0.00001 0.00001 -0.00002 -0.00001 2.11221 A43 2.23962 0.00002 -0.00002 0.00006 0.00004 2.23966 A44 2.03741 -0.00001 -0.00000 -0.00001 -0.00001 2.03740 A45 2.00614 -0.00001 0.00002 -0.00004 -0.00003 2.00611 A46 1.95941 -0.00000 0.00000 -0.00000 -0.00000 1.95941 A47 2.19237 0.00001 -0.00000 0.00002 0.00001 2.19238 A48 2.13049 -0.00001 0.00001 -0.00001 -0.00001 2.13048 A49 1.94933 -0.00000 0.00000 -0.00000 0.00000 1.94933 A50 2.09989 -0.00000 0.00000 -0.00001 -0.00001 2.09988 A51 2.23394 0.00000 -0.00001 0.00002 0.00001 2.23395 A52 2.00009 -0.00000 -0.00000 -0.00001 -0.00001 2.00008 A53 2.09258 -0.00000 0.00001 -0.00001 -0.00000 2.09258 A54 2.19047 0.00000 -0.00001 0.00002 0.00001 2.19048 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A56 2.08404 0.00000 0.00000 -0.00000 0.00000 2.08404 A57 2.07468 0.00000 -0.00000 0.00000 0.00000 2.07468 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10492 -0.00000 0.00000 -0.00000 0.00000 2.10492 A60 2.06974 0.00000 -0.00001 0.00001 0.00000 2.06974 A61 2.09224 0.00000 -0.00000 0.00000 0.00000 2.09224 A62 2.10006 -0.00000 -0.00000 0.00000 0.00000 2.10006 A63 2.09088 -0.00000 0.00000 -0.00001 -0.00000 2.09088 A64 2.09021 0.00000 0.00000 -0.00000 0.00000 2.09021 A65 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 -0.00000 0.00000 0.00000 2.09980 A70 2.10767 -0.00000 0.00000 -0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A72 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A73 3.14034 0.00000 -0.00000 0.00001 0.00001 3.14035 A74 3.14097 0.00003 0.00040 0.00011 0.00051 3.14148 D1 -0.00511 0.00000 0.00001 0.00006 0.00007 -0.00504 D2 3.09122 0.00000 0.00004 -0.00000 0.00004 3.09126 D3 -0.00142 -0.00000 -0.00002 -0.00003 -0.00006 -0.00148 D4 3.13270 -0.00000 -0.00000 -0.00000 -0.00001 3.13269 D5 -2.91823 0.00000 0.00012 0.00004 0.00016 -2.91807 D6 -0.82553 0.00000 0.00017 -0.00003 0.00014 -0.82540 D7 1.25954 0.00000 0.00015 -0.00002 0.00013 1.25967 D8 0.00272 0.00000 0.00002 0.00004 0.00006 0.00277 D9 3.13736 -0.00000 0.00000 -0.00001 -0.00001 3.13735 D10 -0.00458 -0.00000 0.00000 -0.00003 -0.00003 -0.00461 D11 3.13429 -0.00000 0.00001 -0.00003 -0.00002 3.13426 D12 -0.00310 0.00000 0.00003 0.00001 0.00003 -0.00307 D13 -3.11944 0.00000 0.00001 0.00004 0.00005 -3.11940 D14 0.00022 -0.00000 -0.00003 -0.00003 -0.00006 0.00017 D15 -3.13454 0.00000 -0.00001 0.00002 0.00001 -3.13453 D16 0.00510 -0.00000 -0.00002 0.00002 -0.00000 0.00510 D17 -3.13389 -0.00000 -0.00002 0.00001 -0.00001 -3.13390 D18 3.11853 -0.00000 0.00000 -0.00002 -0.00002 3.11852 D19 -0.02046 -0.00000 -0.00000 -0.00002 -0.00002 -0.02049 D20 1.79978 -0.00000 -0.00000 -0.00001 -0.00001 1.79976 D21 -0.31505 0.00000 -0.00000 -0.00002 -0.00002 -0.31507 D22 -2.39001 0.00000 0.00001 -0.00002 -0.00001 -2.39002 D23 -1.31089 -0.00000 -0.00003 0.00003 0.00000 -1.31089 D24 2.85747 -0.00000 -0.00003 0.00002 -0.00000 2.85746 D25 0.78251 -0.00000 -0.00002 0.00002 0.00000 0.78251 D26 0.01050 -0.00000 0.00001 -0.00006 -0.00006 0.01044 D27 -3.08767 -0.00000 -0.00002 -0.00001 -0.00003 -3.08770 D28 -0.01190 0.00000 -0.00002 0.00004 0.00001 -0.01188 D29 3.13927 0.00000 -0.00001 0.00003 0.00002 3.13929 D30 1.12421 -0.00001 0.00010 -0.00012 -0.00002 1.12419 D31 -0.97736 -0.00000 0.00002 -0.00000 0.00002 -0.97734 D32 -3.04408 0.00000 0.00005 -0.00001 0.00003 -3.04404 D33 -3.06731 -0.00001 0.00009 -0.00012 -0.00002 -3.06733 D34 1.11430 -0.00000 0.00002 -0.00000 0.00002 1.11432 D35 -0.95241 0.00000 0.00004 -0.00001 0.00003 -0.95238 D36 -0.98457 -0.00000 0.00008 -0.00009 -0.00001 -0.98459 D37 -3.08615 0.00000 -0.00000 0.00003 0.00003 -3.08612 D38 1.13032 0.00001 0.00002 0.00002 0.00004 1.13037 D39 -0.05039 0.00000 -0.00001 0.00002 0.00001 -0.05038 D40 -3.13488 0.00000 0.00000 -0.00001 -0.00000 -3.13488 D41 1.98193 -0.00000 0.00004 -0.00006 -0.00002 1.98191 D42 -1.10256 -0.00000 0.00006 -0.00009 -0.00003 -1.10259 D43 -2.18860 -0.00000 0.00003 -0.00005 -0.00002 -2.18862 D44 1.01010 -0.00000 0.00004 -0.00007 -0.00003 1.01007 D45 0.12443 0.00000 -0.00008 0.00003 -0.00004 0.12439 D46 -3.01017 0.00000 -0.00004 -0.00000 -0.00004 -3.01022 D47 -1.91735 -0.00000 -0.00006 -0.00001 -0.00007 -1.91742 D48 1.23123 -0.00000 -0.00002 -0.00005 -0.00007 1.23116 D49 2.25762 0.00000 -0.00005 -0.00001 -0.00006 2.25756 D50 -0.87699 0.00000 -0.00002 -0.00004 -0.00006 -0.87705 D51 -3.10699 0.00000 -0.00001 -0.00000 -0.00001 -3.10700 D52 -0.03164 0.00000 -0.00002 0.00003 0.00001 -0.03163 D53 -0.02075 -0.00000 -0.00003 0.00002 -0.00000 -0.02076 D54 3.05460 -0.00000 -0.00003 0.00005 0.00002 3.05462 D55 0.05740 0.00000 0.00005 -0.00002 0.00003 0.05743 D56 -3.13069 -0.00000 0.00003 0.00000 0.00003 -3.13066 D57 -3.02813 0.00000 0.00006 -0.00004 0.00002 -3.02811 D58 0.06696 0.00000 0.00004 -0.00002 0.00002 0.06699 D59 -3.13528 -0.00000 0.00004 -0.00008 -0.00004 -3.13532 D60 -0.05612 0.00000 -0.00001 -0.00000 -0.00001 -0.05613 D61 0.07015 -0.00000 0.00004 -0.00010 -0.00006 0.07009 D62 -3.13387 -0.00000 -0.00001 -0.00003 -0.00004 -3.13391 D63 -3.11909 0.00000 -0.00001 0.00005 0.00004 -3.11906 D64 0.08935 0.00000 -0.00001 0.00006 0.00005 0.08940 D65 0.08569 -0.00000 0.00004 -0.00002 0.00001 0.08570 D66 -2.98906 0.00000 0.00004 -0.00001 0.00003 -2.98903 D67 -0.03891 0.00000 -0.00002 0.00003 0.00001 -0.03890 D68 3.03268 0.00000 -0.00003 0.00002 -0.00001 3.03267 D69 3.05705 -0.00000 -0.00004 0.00001 -0.00002 3.05702 D70 -0.03695 0.00000 -0.00002 -0.00001 -0.00003 -0.03697 D71 0.06654 0.00000 0.00001 0.00004 0.00004 0.06658 D72 -3.12449 0.00000 0.00004 -0.00003 0.00001 -3.12448 D73 -3.08194 0.00000 -0.00003 0.00007 0.00004 -3.08189 D74 0.01022 0.00000 0.00000 0.00001 0.00001 0.01023 D75 0.00781 0.00000 0.00003 0.00001 0.00004 0.00785 D76 3.13922 0.00000 0.00002 0.00001 0.00003 3.13925 D77 -3.12560 -0.00000 0.00001 -0.00003 -0.00001 -3.12561 D78 0.00581 -0.00000 -0.00000 -0.00002 -0.00002 0.00579 D79 -3.08064 -0.00000 -0.00002 -0.00006 -0.00008 -3.08072 D80 0.06062 -0.00000 -0.00002 -0.00006 -0.00008 0.06055 D81 0.07164 -0.00000 -0.00000 -0.00007 -0.00008 0.07157 D82 -3.07028 -0.00000 -0.00001 -0.00006 -0.00007 -3.07035 D83 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13916 D84 0.00811 -0.00000 -0.00000 -0.00001 -0.00001 0.00810 D85 0.00276 -0.00000 0.00000 -0.00001 -0.00001 0.00275 D86 -3.13315 -0.00000 -0.00000 -0.00002 -0.00002 -3.13317 D87 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D88 -0.00139 -0.00000 0.00000 -0.00000 0.00000 -0.00139 D89 -0.00253 0.00000 -0.00000 0.00001 0.00001 -0.00252 D90 3.13988 0.00000 0.00000 0.00001 0.00001 3.13989 D91 -0.00104 0.00000 0.00001 0.00000 0.00001 -0.00103 D92 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D93 3.13499 0.00000 0.00001 0.00001 0.00002 3.13501 D94 -0.00458 0.00000 -0.00000 0.00001 0.00000 -0.00458 D95 -0.00096 -0.00000 -0.00001 0.00000 -0.00001 -0.00097 D96 3.14159 -0.00000 -0.00002 -0.00001 -0.00002 3.14156 D97 3.13862 -0.00000 -0.00000 0.00001 0.00000 3.13862 D98 -0.00201 -0.00000 -0.00001 -0.00000 -0.00001 -0.00203 D99 0.00119 0.00000 0.00001 -0.00000 0.00001 0.00120 D100 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D101 -3.14136 0.00000 0.00002 0.00001 0.00002 -3.14134 D102 -0.00032 0.00000 0.00001 0.00000 0.00001 -0.00031 D103 0.00057 -0.00000 -0.00000 -0.00000 -0.00001 0.00056 D104 3.14134 -0.00000 -0.00001 -0.00000 -0.00001 3.14133 D105 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D106 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000707 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.283720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176604 5.322914 7.730622 2 9 0 -0.340989 7.440662 1.382988 3 9 0 2.915860 10.185469 4.810361 4 8 0 2.685326 5.923761 5.016255 5 1 0 1.734131 5.741653 4.992610 6 7 0 5.232816 6.059361 1.635121 7 7 0 4.967230 8.136579 2.516698 8 7 0 4.760885 7.180376 3.466787 9 7 0 1.865711 7.708090 8.759967 10 7 0 -0.068620 9.176095 15.990534 11 6 0 5.245235 7.411162 1.444942 12 6 0 4.921232 5.953817 2.915571 13 6 0 4.395376 7.544871 4.819675 14 6 0 2.882634 7.327572 5.121961 15 6 0 1.989027 8.115333 4.089626 16 6 0 1.184015 7.418452 3.178386 17 6 0 0.434635 8.130713 2.248273 18 6 0 0.408871 9.531414 2.237112 19 6 0 1.238561 10.186917 3.120597 20 6 0 2.026016 9.511250 4.009839 21 6 0 2.528467 7.837063 6.469119 22 6 0 2.184574 7.111607 7.599800 23 6 0 1.744385 5.481172 9.373282 24 6 0 1.627931 6.824158 9.750484 25 6 0 1.265941 7.308149 11.097431 26 6 0 1.080686 6.425200 12.174730 27 6 0 0.737511 6.901000 13.433349 28 6 0 0.573218 8.281176 13.639003 29 6 0 0.758558 9.172846 12.568721 30 6 0 1.101291 8.687170 11.314131 31 6 0 0.219044 8.775839 14.936567 32 1 0 5.471036 7.872256 0.493428 33 1 0 4.799580 5.040718 3.478947 34 1 0 1.170229 6.336961 3.132982 35 1 0 -0.299200 10.042429 1.587779 36 1 0 2.528811 8.913084 6.599063 37 1 0 1.589034 4.603059 9.983373 38 1 0 1.208225 5.356591 12.040950 39 1 0 0.597379 6.212720 14.259301 40 1 0 0.632376 10.238080 12.727443 41 1 0 1.245305 9.369443 10.485033 42 1 0 4.649555 8.593769 4.953806 43 1 0 4.966507 6.935049 5.524349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149517 0.000000 3 F 5.720040 5.466984 0.000000 4 O 2.826235 4.965903 4.272902 0.000000 5 H 2.804966 4.496902 4.601869 0.968759 0.000000 6 N 6.858420 5.747944 5.698702 4.235583 4.859472 7 N 6.548993 5.472366 3.696885 4.043690 4.724271 8 N 5.320617 5.517163 3.773578 2.878868 3.682296 9 N 2.616346 7.704599 4.779080 4.227408 4.251724 10 N 9.386915 14.712794 11.615603 11.772710 11.661888 11 C 7.299798 5.586645 4.944574 4.638941 5.263180 12 C 5.578148 5.678951 5.051596 3.068070 3.810081 13 C 4.281782 5.852763 3.026849 2.364511 3.219275 14 C 3.364854 4.938062 2.875025 1.421545 1.962379 15 C 4.592346 3.634562 2.379903 2.479206 2.552394 16 C 5.108754 2.355755 3.649522 2.804602 2.530947 17 C 6.401120 1.351474 4.116162 4.194993 3.863636 18 C 7.142479 2.379719 3.651628 5.091271 4.869433 19 C 6.766888 3.613334 2.380889 4.884787 4.848752 20 C 5.604379 4.097608 1.373765 3.783866 3.906520 21 C 2.834808 5.853173 2.901132 2.407518 2.683615 22 C 1.793488 6.718295 4.214781 2.887288 2.979448 23 C 1.705928 8.487236 6.657553 4.479391 4.388421 24 C 2.575775 8.618103 6.112445 4.933733 4.880620 25 C 4.013212 9.847344 7.108337 6.396240 6.319964 26 C 4.708096 10.932247 8.470031 7.353236 7.244106 27 C 6.089535 12.110557 9.480974 8.694622 8.578077 28 C 6.799347 12.318772 9.330553 9.185325 9.086088 29 C 6.343503 11.372339 8.116126 8.444450 8.373905 30 C 5.031506 10.112446 6.916400 7.057538 7.002727 31 C 8.226808 13.630695 10.573548 10.612705 10.506382 32 H 8.350413 5.895525 5.524110 5.657983 6.224674 33 H 5.003636 6.047993 5.638220 2.759194 3.489909 34 H 4.814497 2.562111 4.546629 2.452135 2.032387 35 H 8.132524 2.610149 4.554349 6.133943 5.850127 36 H 3.780714 6.132798 2.228951 3.386123 3.642826 37 H 2.436866 9.259783 7.725530 5.255318 5.121050 38 H 4.417897 10.969756 8.860896 7.200684 7.078413 39 H 6.775644 12.968724 10.509070 9.480344 9.348030 40 H 7.177166 11.724745 8.239979 9.071404 9.014397 41 H 4.982819 9.438418 5.971478 6.622229 6.600493 42 H 4.952240 6.243871 2.357919 3.315273 4.078697 43 H 3.905147 6.751001 3.908985 2.546498 3.486430 6 7 8 9 10 6 N 0.000000 7 N 2.272124 0.000000 8 N 2.198725 1.363660 0.000000 9 N 8.051033 6.984370 6.056259 0.000000 10 N 15.617207 14.421673 13.570235 7.627436 0.000000 11 C 1.365170 1.323699 2.091821 8.063432 15.586093 12 C 1.322035 2.219383 1.354251 6.824268 14.360931 13 C 3.612399 2.445575 1.448019 4.685269 12.139862 14 C 4.392012 3.433282 2.507807 3.796579 11.412836 15 C 4.557826 3.368122 2.990864 4.689684 12.123974 16 C 4.541100 3.907205 3.596367 5.630510 12.992673 17 C 5.262033 4.540540 4.593948 6.680474 13.791150 18 C 5.973943 4.775183 5.097010 6.927808 13.766295 19 C 5.932742 4.297854 4.643910 6.191961 12.975583 20 C 5.276210 3.573504 3.634197 5.083384 12.167041 21 C 5.817325 4.653913 3.798543 2.388276 9.959679 22 C 6.780589 5.884867 4.870719 1.342927 8.929917 23 C 8.507796 8.028117 6.846405 2.313015 7.792783 24 C 8.912868 8.074715 7.030444 1.348702 6.880997 25 C 10.335903 9.381621 8.393908 2.446102 5.404880 26 C 11.333904 10.550432 9.483799 3.731311 4.842385 27 C 12.653629 11.772445 10.751649 4.874909 3.516404 28 C 13.066809 11.959679 11.055419 5.079760 2.596639 29 C 12.217053 10.946686 10.140699 4.228228 3.520375 30 C 10.847033 9.625148 8.788850 2.840193 4.845253 31 C 14.472237 13.311915 12.439039 6.480895 1.163530 32 H 2.155644 2.101739 3.134306 9.020032 16.509030 33 H 2.150587 3.246288 2.140043 6.603910 14.047794 34 H 4.338809 4.246839 3.703456 5.833236 13.225433 35 H 6.816911 5.677186 6.109540 7.847053 14.430629 36 H 6.332148 4.818148 4.218482 2.561487 9.747592 37 H 9.224493 8.924640 7.692145 3.348804 7.729583 38 H 11.179109 10.609892 9.458534 4.089827 5.640759 39 H 13.449190 12.676181 11.608166 5.838448 3.496042 40 H 12.714769 11.290110 10.590274 4.864446 3.502423 41 H 10.255624 8.880712 8.149055 2.474035 5.663420 42 H 4.216288 2.499887 2.054580 4.798028 12.017056 43 H 3.995478 3.238771 2.082313 4.547719 11.828602 11 12 13 14 15 11 C 0.000000 12 C 2.095610 0.000000 13 C 3.482666 2.536451 0.000000 14 C 4.371423 3.303217 1.557878 0.000000 15 C 4.253598 3.827320 2.578549 1.576330 0.000000 16 C 4.415698 4.022564 3.608691 2.582838 1.401444 17 C 4.930006 5.031273 4.758444 3.859510 2.409762 18 C 5.339796 5.798354 5.148613 4.393037 2.816733 19 C 5.154228 5.614555 4.453398 3.858015 2.407005 20 C 4.620870 4.715403 3.183764 2.595970 1.398684 21 C 5.727528 4.679705 2.508266 1.483189 2.455691 22 C 6.880382 5.547231 3.578332 2.583334 3.656095 23 C 8.879155 7.212335 5.658794 4.772686 5.908949 24 C 9.078077 7.636711 5.700093 4.821921 5.817460 25 C 10.441070 9.063013 7.018521 6.190341 7.091103 26 C 11.551794 10.035139 8.144794 7.335042 8.309666 27 C 12.818025 11.358888 9.380295 8.594341 9.505055 28 C 13.087391 11.803127 9.640103 8.875965 9.655186 29 C 12.123212 10.994240 8.713465 7.960589 8.632928 30 C 10.779674 9.622836 7.371148 6.585185 7.301271 31 C 14.461981 13.212824 11.014016 10.272229 11.010234 32 H 1.081190 3.138386 4.469970 5.331024 5.011597 33 H 3.155122 1.079788 2.869096 3.406447 4.210154 34 H 4.539720 3.776783 3.834782 2.805295 2.179038 35 H 6.138788 6.762595 6.222700 5.475852 3.899861 36 H 6.016618 5.296135 2.919298 2.195647 2.687945 37 H 9.703507 7.929812 6.572183 5.720988 6.872577 38 H 11.523632 9.869936 8.191051 7.386529 8.452447 39 H 13.683809 12.142609 10.261869 9.484528 10.439297 40 H 12.512585 11.533517 9.162224 8.448555 8.997691 41 H 10.077577 9.081612 6.734114 5.967631 6.559508 42 H 3.750403 3.346274 1.087559 2.180261 2.837977 43 H 4.116544 2.787577 1.092995 2.158359 3.509542 16 17 18 19 20 16 C 0.000000 17 C 1.390682 0.000000 18 C 2.439561 1.400983 0.000000 19 C 2.769605 2.373862 1.377903 0.000000 20 C 2.404180 2.746177 2.399609 1.366514 0.000000 21 C 3.579345 4.720795 5.027266 4.289320 3.017188 22 C 4.543586 5.721862 6.145487 5.515045 4.321024 23 C 6.514891 7.713706 8.313422 7.841936 6.714713 24 C 6.613827 7.708061 8.078744 7.444135 6.350900 25 C 7.920237 8.926101 9.175115 8.480444 7.460920 26 C 9.051598 10.092606 10.433416 9.805751 8.779681 27 C 10.277713 11.256547 11.505773 10.835181 9.862870 28 C 10.513889 11.392566 11.471409 10.710340 9.815524 29 C 9.562286 10.377987 10.343742 9.514504 8.658836 30 C 8.234491 9.107352 9.142455 8.330791 7.408570 31 C 11.875542 12.706513 12.723329 11.943521 11.099521 32 H 5.078729 5.339626 5.605243 5.493042 5.188411 33 H 4.337772 5.487747 6.402096 6.268384 5.287737 34 H 1.082531 2.131045 3.403936 3.850582 3.402552 35 H 3.408110 2.151610 1.088179 2.176032 3.399287 36 H 3.967799 4.891528 4.889079 3.922641 2.704568 37 H 7.375522 8.579554 9.256675 8.854376 7.743668 38 H 9.099279 10.207385 10.685661 10.144242 9.079026 39 H 11.161748 12.164291 12.473263 11.843820 10.861528 40 H 9.971915 10.690795 10.516482 9.626088 8.858168 41 H 7.562883 8.368742 8.291806 7.409670 6.523630 42 H 4.067364 5.029898 5.122793 4.187320 2.935269 43 H 4.477104 5.718404 6.190241 5.500022 4.192498 21 22 23 24 25 21 C 0.000000 22 C 1.386718 0.000000 23 C 3.820885 2.448943 0.000000 24 C 3.550252 2.240071 1.399805 0.000000 25 C 4.826488 3.621594 2.557234 1.476330 0.000000 26 C 6.053381 4.756018 3.029818 2.517065 1.405166 27 C 7.251499 6.014038 4.417449 3.789756 2.429305 28 C 7.444962 6.358957 5.235268 4.284379 2.808244 29 C 6.490149 5.565286 4.981079 3.770227 2.428832 30 C 5.121880 4.177579 3.802485 2.488606 1.405620 31 C 8.826801 7.775676 6.643165 5.717472 4.241353 32 H 6.660994 7.866380 9.922551 10.077750 11.421292 33 H 4.681733 5.301722 6.653675 7.250668 8.698801 34 H 3.901913 4.645582 6.324822 6.651179 8.024015 35 H 6.056964 7.134651 9.251776 8.983365 10.017955 36 H 1.083839 2.089329 4.482146 3.886727 4.940240 37 H 4.867370 3.511253 1.080475 2.233614 2.943302 38 H 6.240278 4.874131 2.723865 2.752479 2.168441 39 H 8.188683 6.904791 5.071880 4.665333 3.412384 40 H 6.966108 6.202974 5.925802 4.637702 3.412160 41 H 4.485784 3.782145 4.074766 2.676647 2.150439 42 H 2.714368 3.908224 6.136777 5.938842 7.130623 43 H 2.765910 3.475316 5.225908 5.386891 6.700197 26 27 28 29 30 26 C 0.000000 27 C 1.388624 0.000000 28 C 2.417905 1.405052 0.000000 29 C 2.794379 2.430907 1.405322 0.000000 30 C 2.420240 2.795322 2.418412 1.388288 0.000000 31 C 3.727691 2.458352 1.433110 2.460769 3.729378 32 H 12.562721 13.812717 14.034314 13.027344 11.698136 33 H 9.558431 10.911057 11.471243 10.771645 9.400216 34 H 9.042622 10.324871 10.701069 9.861283 8.512311 35 H 11.272620 12.298816 12.210451 11.065989 9.919679 36 H 6.274926 7.346068 7.333785 6.232021 4.931604 37 H 2.894937 4.231780 5.284322 5.315700 4.323051 38 H 1.084476 2.132029 3.392669 3.878730 3.410638 39 H 2.150388 1.084233 2.159597 3.412680 3.879543 40 H 3.878728 3.412545 2.159610 1.084360 2.150036 41 H 3.398639 3.878613 3.403462 2.148798 1.083347 42 H 8.341538 9.490638 9.599316 8.571005 7.283724 43 H 7.719269 8.968715 9.325269 8.505160 7.178538 31 32 33 34 35 31 C 0.000000 32 H 15.394939 0.000000 33 H 12.892226 4.169147 0.000000 34 H 12.090389 5.274591 3.869383 0.000000 35 H 13.418754 6.261220 7.388585 4.275204 0.000000 36 H 8.652620 6.857025 5.466876 4.527236 5.863960 37 H 6.619902 10.761814 7.266822 7.078818 10.180283 38 H 4.588501 12.563653 9.290075 8.961833 11.554141 39 H 2.677948 14.697137 11.629622 11.141749 13.267931 40 H 2.681272 13.367157 11.397931 10.371196 11.180261 41 H 4.606706 10.951280 8.969725 7.953253 9.055358 42 H 10.923282 4.592427 3.849920 4.529270 6.157834 43 H 10.701251 5.142282 2.792852 4.526375 7.271867 36 37 38 39 40 36 H 0.000000 37 H 5.559950 0.000000 38 H 6.633756 2.224061 0.000000 39 H 8.348751 4.675249 2.455030 0.000000 40 H 6.550506 6.340235 4.963044 4.307126 0.000000 41 H 4.117816 4.805021 4.304095 4.962843 2.481656 42 H 2.703033 7.112601 8.517609 10.425054 8.903422 43 H 3.318131 6.060396 7.686501 9.793387 9.032124 41 42 43 41 H 0.000000 42 H 6.541029 0.000000 43 H 6.661982 1.782506 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102951 0.0577491 0.0546029 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1198710724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000124 -0.000086 0.000075 Rot= 1.000000 0.000002 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2047 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 7 cycles NFock= 7 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 0.000000890 0.000003521 -0.000000667 2 9 -0.000001922 -0.000000035 -0.000000749 3 9 -0.000004972 -0.000004400 -0.000005284 4 8 0.000011667 0.000010227 0.000000043 5 1 -0.000011161 -0.000002692 0.000000680 6 7 0.000000733 -0.000001129 -0.000004055 7 7 -0.000000291 0.000005415 0.000003598 8 7 0.000001820 0.000001347 -0.000009654 9 7 -0.000000881 0.000002180 -0.000003633 10 7 -0.000000371 -0.000001429 -0.000002773 11 6 -0.000003834 -0.000005294 0.000007237 12 6 -0.000000390 0.000003417 0.000002766 13 6 -0.000003298 0.000004278 -0.000000224 14 6 0.000002432 -0.000018994 0.000009666 15 6 -0.000007936 0.000010531 -0.000006605 16 6 -0.000000831 -0.000002900 -0.000000189 17 6 0.000002707 0.000004038 0.000003392 18 6 0.000001398 -0.000001477 0.000001873 19 6 -0.000005197 -0.000001946 -0.000005379 20 6 0.000009809 0.000002746 0.000011361 21 6 0.000002904 0.000001531 -0.000008019 22 6 -0.000002050 -0.000004123 0.000004912 23 6 0.000000126 0.000001758 -0.000000206 24 6 0.000000274 -0.000003878 0.000002580 25 6 0.000001209 0.000001614 -0.000001294 26 6 -0.000000421 0.000001362 0.000001732 27 6 0.000001143 0.000000880 -0.000002948 28 6 -0.000000227 -0.000001151 -0.000003411 29 6 0.000000242 -0.000002361 0.000001333 30 6 0.000001046 -0.000000863 0.000000300 31 6 0.000003047 0.000001185 0.000005790 32 1 -0.000000467 0.000000272 -0.000000618 33 1 -0.000000024 -0.000001625 -0.000001243 34 1 -0.000000177 -0.000000376 -0.000001995 35 1 -0.000001037 0.000001235 -0.000000102 36 1 0.000000721 0.000001143 0.000001117 37 1 0.000000796 -0.000001984 0.000000389 38 1 0.000000352 -0.000002396 -0.000000626 39 1 0.000000503 -0.000001640 0.000001257 40 1 0.000000216 0.000001115 0.000000443 41 1 0.000000258 0.000000436 -0.000000143 42 1 0.000000112 0.000002358 0.000000200 43 1 0.000001084 -0.000001896 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018994 RMS 0.000004028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011353 RMS 0.000001872 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.10D-08 DEPred=-1.28D-08 R= 8.56D-01 Trust test= 8.56D-01 RLast= 6.62D-04 DXMaxT set to 7.67D-02 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00377 0.00906 0.01073 0.01079 Eigenvalues --- 0.01258 0.01458 0.01505 0.01595 0.01729 Eigenvalues --- 0.01735 0.01766 0.01953 0.02011 0.02018 Eigenvalues --- 0.02030 0.02056 0.02084 0.02092 0.02121 Eigenvalues --- 0.02130 0.02133 0.02150 0.02163 0.02166 Eigenvalues --- 0.02200 0.02232 0.02263 0.02295 0.02318 Eigenvalues --- 0.02415 0.02448 0.02449 0.03264 0.04354 Eigenvalues --- 0.05185 0.05479 0.06302 0.06963 0.07565 Eigenvalues --- 0.07961 0.08060 0.09474 0.12776 0.13994 Eigenvalues --- 0.15603 0.15777 0.15981 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16036 0.16106 Eigenvalues --- 0.16696 0.17569 0.20022 0.22004 0.22258 Eigenvalues --- 0.22900 0.23156 0.23484 0.23639 0.23728 Eigenvalues --- 0.23831 0.24019 0.24526 0.24919 0.24960 Eigenvalues --- 0.25001 0.25018 0.25167 0.25550 0.25785 Eigenvalues --- 0.26111 0.26987 0.30686 0.32312 0.33666 Eigenvalues --- 0.34336 0.34701 0.35006 0.35067 0.35218 Eigenvalues --- 0.35363 0.35392 0.35442 0.35553 0.35599 Eigenvalues --- 0.35853 0.35895 0.36293 0.36806 0.38238 Eigenvalues --- 0.38753 0.40116 0.40559 0.41174 0.41880 Eigenvalues --- 0.43199 0.43472 0.44023 0.44662 0.44815 Eigenvalues --- 0.45301 0.45840 0.46076 0.46165 0.48061 Eigenvalues --- 0.48295 0.49551 0.50386 0.50718 0.51073 Eigenvalues --- 0.52325 0.53030 0.54387 0.54636 0.54975 Eigenvalues --- 0.59073 0.64822 1.25653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.50833968D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.22093 -0.22093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016883 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 3.38920 -0.00000 -0.00000 -0.00002 -0.00002 3.38918 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00001 3.22373 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59604 -0.00001 -0.00000 -0.00002 -0.00002 2.59601 R5 1.83069 0.00001 0.00000 0.00002 0.00002 1.83071 R6 2.68633 -0.00001 -0.00000 -0.00002 -0.00002 2.68631 R7 2.57980 -0.00000 0.00000 -0.00000 0.00000 2.57980 R8 2.49828 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57694 -0.00000 0.00000 -0.00001 -0.00001 2.57694 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 -0.00000 -0.00001 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53776 -0.00000 -0.00000 -0.00000 -0.00001 2.53776 R14 2.54868 0.00000 0.00000 0.00001 0.00001 2.54869 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00001 2.94396 R19 2.05519 0.00000 0.00000 0.00001 0.00001 2.05520 R20 2.06546 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97883 0.00001 0.00000 0.00003 0.00003 2.97887 R22 2.80282 -0.00000 -0.00000 -0.00002 -0.00002 2.80280 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R25 2.62801 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00001 2.64747 R28 2.60386 -0.00000 -0.00000 -0.00001 -0.00001 2.60385 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 R31 2.62052 0.00000 0.00000 0.00000 0.00001 2.62052 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64525 -0.00000 0.00000 -0.00000 -0.00000 2.64525 R34 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R35 2.78986 -0.00000 -0.00000 -0.00001 -0.00001 2.78985 R36 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 -0.00000 -0.00000 2.65623 R38 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R39 2.04936 0.00000 0.00000 0.00000 0.00001 2.04937 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00001 0.00001 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62349 R45 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90047 0.00000 0.00000 0.00001 0.00001 1.90048 A3 1.78864 -0.00000 0.00000 -0.00001 -0.00001 1.78863 A4 1.78402 -0.00001 0.00000 -0.00002 -0.00002 1.78401 A5 1.91090 0.00000 0.00000 0.00001 0.00001 1.91092 A6 2.10905 -0.00000 0.00000 -0.00000 0.00000 2.10905 A7 2.26290 -0.00000 -0.00000 -0.00001 -0.00002 2.26288 A8 1.96625 -0.00000 0.00000 -0.00001 -0.00001 1.96625 A9 2.01302 0.00001 -0.00000 0.00002 0.00002 2.01304 A10 2.14932 -0.00000 -0.00000 -0.00001 -0.00001 2.14931 A11 2.12082 -0.00000 0.00000 -0.00001 -0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.21355 -0.00000 0.00000 -0.00001 -0.00000 2.21354 A14 2.14146 0.00000 -0.00000 0.00001 0.00001 2.14147 A15 1.97282 -0.00000 -0.00000 -0.00001 -0.00001 1.97282 A16 1.87445 0.00000 -0.00000 0.00000 0.00000 1.87445 A17 1.90712 -0.00000 -0.00000 -0.00001 -0.00002 1.90711 A18 1.91510 0.00000 0.00000 0.00000 0.00001 1.91510 A19 1.88018 0.00000 0.00000 0.00001 0.00001 1.88019 A20 1.91396 0.00000 0.00000 0.00001 0.00001 1.91396 A21 1.83184 0.00000 -0.00000 0.00002 0.00002 1.83186 A22 1.94564 0.00000 -0.00001 0.00002 0.00001 1.94565 A23 1.95371 0.00000 0.00001 0.00001 0.00002 1.95373 A24 1.93230 -0.00000 -0.00000 -0.00003 -0.00003 1.93228 A25 1.93928 0.00000 0.00000 -0.00001 -0.00000 1.93927 A26 1.86273 -0.00000 -0.00000 -0.00002 -0.00002 1.86270 A27 2.09781 0.00000 -0.00000 0.00001 0.00000 2.09781 A28 2.11896 -0.00000 0.00000 -0.00002 -0.00002 2.11895 A29 2.06505 0.00000 0.00000 0.00001 0.00001 2.06506 A30 2.08257 -0.00000 0.00000 -0.00001 -0.00001 2.08256 A31 2.13101 0.00000 0.00000 0.00001 0.00001 2.13103 A32 2.06776 -0.00000 -0.00000 -0.00001 -0.00001 2.06775 A33 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A34 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A35 2.12622 0.00000 -0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 -0.00000 0.00000 0.00000 2.07857 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.12822 0.00000 0.00000 0.00001 0.00001 2.12823 A40 2.06428 0.00000 0.00000 0.00000 0.00001 2.06429 A41 2.10574 0.00000 0.00000 0.00001 0.00001 2.10575 A42 2.11221 -0.00000 -0.00000 -0.00001 -0.00001 2.11220 A43 2.23966 0.00000 0.00001 0.00000 0.00001 2.23967 A44 2.03740 0.00000 -0.00000 0.00001 0.00000 2.03740 A45 2.00611 -0.00000 -0.00001 -0.00001 -0.00001 2.00610 A46 1.95941 0.00000 -0.00000 0.00001 0.00001 1.95942 A47 2.19238 -0.00000 0.00000 -0.00001 -0.00000 2.19238 A48 2.13048 -0.00000 -0.00000 -0.00000 -0.00000 2.13048 A49 1.94933 -0.00000 0.00000 -0.00000 -0.00000 1.94933 A50 2.09988 -0.00000 -0.00000 -0.00001 -0.00001 2.09987 A51 2.23395 0.00000 0.00000 0.00001 0.00001 2.23396 A52 2.00008 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09258 -0.00000 -0.00000 -0.00001 -0.00001 2.09257 A54 2.19048 0.00000 0.00000 0.00001 0.00001 2.19049 A55 2.12446 -0.00000 -0.00000 -0.00001 -0.00001 2.12446 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08405 A57 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A58 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A59 2.10492 -0.00000 0.00000 0.00000 0.00000 2.10492 A60 2.06974 0.00000 0.00000 0.00000 0.00000 2.06975 A61 2.09224 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 -0.00000 0.00000 0.00000 2.09088 A64 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A73 3.14035 0.00000 0.00000 0.00001 0.00001 3.14036 A74 3.14148 -0.00000 0.00011 -0.00015 -0.00004 3.14144 D1 -0.00504 0.00000 0.00001 -0.00001 0.00000 -0.00504 D2 3.09126 0.00000 0.00001 0.00000 0.00001 3.09127 D3 -0.00148 -0.00000 -0.00001 0.00001 0.00000 -0.00148 D4 3.13269 0.00000 -0.00000 0.00002 0.00002 3.13271 D5 -2.91807 0.00000 0.00004 -0.00000 0.00003 -2.91804 D6 -0.82540 -0.00000 0.00003 -0.00001 0.00002 -0.82538 D7 1.25967 -0.00000 0.00003 -0.00002 0.00001 1.25968 D8 0.00277 0.00000 0.00001 0.00000 0.00002 0.00279 D9 3.13735 -0.00000 -0.00000 -0.00001 -0.00001 3.13734 D10 -0.00461 0.00000 -0.00001 0.00001 -0.00000 -0.00461 D11 3.13426 -0.00000 -0.00001 -0.00001 -0.00001 3.13425 D12 -0.00307 0.00000 0.00001 0.00002 0.00002 -0.00305 D13 -3.11940 0.00000 0.00001 0.00003 0.00004 -3.11936 D14 0.00017 -0.00000 -0.00001 -0.00001 -0.00003 0.00014 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 -0.00000 -0.00002 -0.00002 0.00509 D17 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D18 3.11852 -0.00000 -0.00000 -0.00003 -0.00003 3.11848 D19 -0.02049 -0.00000 -0.00001 -0.00002 -0.00002 -0.02051 D20 1.79976 -0.00000 -0.00000 -0.00002 -0.00003 1.79974 D21 -0.31507 -0.00000 -0.00000 -0.00003 -0.00003 -0.31510 D22 -2.39002 -0.00000 -0.00000 -0.00003 -0.00003 -2.39005 D23 -1.31089 -0.00000 0.00000 -0.00001 -0.00001 -1.31090 D24 2.85746 0.00000 -0.00000 -0.00001 -0.00001 2.85745 D25 0.78251 -0.00000 0.00000 -0.00001 -0.00001 0.78250 D26 0.01044 0.00000 -0.00001 0.00001 -0.00000 0.01044 D27 -3.08770 -0.00000 -0.00001 -0.00000 -0.00001 -3.08771 D28 -0.01188 -0.00000 0.00000 -0.00000 0.00000 -0.01188 D29 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D30 1.12419 -0.00000 -0.00001 0.00007 0.00006 1.12425 D31 -0.97734 -0.00000 0.00000 0.00004 0.00005 -0.97730 D32 -3.04404 0.00000 0.00001 0.00009 0.00010 -3.04395 D33 -3.06733 -0.00000 -0.00001 0.00007 0.00006 -3.06727 D34 1.11432 -0.00000 0.00000 0.00004 0.00005 1.11437 D35 -0.95238 0.00000 0.00001 0.00009 0.00010 -0.95228 D36 -0.98459 0.00000 -0.00000 0.00008 0.00008 -0.98451 D37 -3.08612 -0.00000 0.00001 0.00006 0.00006 -3.08605 D38 1.13037 0.00000 0.00001 0.00010 0.00011 1.13048 D39 -0.05038 -0.00000 0.00000 -0.00003 -0.00003 -0.05041 D40 -3.13488 0.00000 -0.00000 0.00002 0.00002 -3.13487 D41 1.98191 0.00000 -0.00000 -0.00001 -0.00001 1.98190 D42 -1.10259 0.00000 -0.00001 0.00004 0.00003 -1.10256 D43 -2.18862 -0.00000 -0.00000 -0.00004 -0.00005 -2.18866 D44 1.01007 -0.00000 -0.00001 0.00000 -0.00000 1.01006 D45 0.12439 -0.00000 -0.00001 -0.00010 -0.00011 0.12428 D46 -3.01022 -0.00000 -0.00001 -0.00006 -0.00007 -3.01029 D47 -1.91742 -0.00000 -0.00002 -0.00012 -0.00014 -1.91756 D48 1.23116 -0.00000 -0.00002 -0.00009 -0.00011 1.23106 D49 2.25756 0.00000 -0.00001 -0.00008 -0.00009 2.25747 D50 -0.87705 0.00000 -0.00001 -0.00005 -0.00006 -0.87711 D51 -3.10700 0.00000 -0.00000 0.00001 0.00001 -3.10699 D52 -0.03163 -0.00000 0.00000 0.00000 0.00001 -0.03162 D53 -0.02076 -0.00000 -0.00000 -0.00003 -0.00003 -0.02079 D54 3.05462 -0.00000 0.00000 -0.00004 -0.00004 3.05458 D55 0.05743 0.00000 0.00001 0.00002 0.00003 0.05746 D56 -3.13066 -0.00000 0.00001 -0.00001 -0.00001 -3.13066 D57 -3.02811 0.00000 0.00000 0.00007 0.00007 -3.02804 D58 0.06699 0.00000 0.00001 0.00003 0.00004 0.06702 D59 -3.13532 0.00000 -0.00001 0.00000 -0.00001 -3.13532 D60 -0.05613 0.00000 -0.00000 0.00001 0.00001 -0.05613 D61 0.07009 0.00000 -0.00001 0.00001 -0.00000 0.07009 D62 -3.13391 0.00000 -0.00001 0.00002 0.00001 -3.13390 D63 -3.11906 0.00000 0.00001 0.00002 0.00003 -3.11903 D64 0.08940 -0.00000 0.00001 0.00001 0.00002 0.08942 D65 0.08570 0.00000 0.00000 0.00002 0.00002 0.08572 D66 -2.98903 -0.00000 0.00001 0.00001 0.00001 -2.98902 D67 -0.03890 -0.00000 0.00000 -0.00002 -0.00002 -0.03892 D68 3.03267 -0.00000 -0.00000 -0.00001 -0.00001 3.03266 D69 3.05702 -0.00000 -0.00001 -0.00004 -0.00005 3.05697 D70 -0.03697 0.00000 -0.00001 -0.00001 -0.00001 -0.03698 D71 0.06658 0.00000 0.00001 0.00003 0.00004 0.06662 D72 -3.12448 0.00000 0.00000 0.00005 0.00005 -3.12442 D73 -3.08189 0.00000 0.00001 -0.00000 0.00001 -3.08188 D74 0.01023 0.00000 0.00000 0.00002 0.00002 0.01025 D75 0.00785 0.00000 0.00001 -0.00001 -0.00000 0.00785 D76 3.13925 0.00000 0.00001 -0.00001 -0.00000 3.13924 D77 -3.12561 -0.00000 -0.00000 -0.00002 -0.00002 -3.12563 D78 0.00579 -0.00000 -0.00000 -0.00002 -0.00002 0.00577 D79 -3.08072 -0.00000 -0.00002 -0.00011 -0.00013 -3.08085 D80 0.06055 -0.00000 -0.00002 -0.00010 -0.00012 0.06043 D81 0.07157 -0.00000 -0.00002 -0.00011 -0.00013 0.07144 D82 -3.07035 -0.00000 -0.00002 -0.00010 -0.00012 -3.07047 D83 -3.13916 0.00000 -0.00000 0.00000 0.00000 -3.13916 D84 0.00810 -0.00000 -0.00000 -0.00001 -0.00001 0.00809 D85 0.00275 -0.00000 -0.00000 -0.00001 -0.00001 0.00274 D86 -3.13317 -0.00000 -0.00000 -0.00002 -0.00002 -3.13319 D87 3.13939 -0.00000 0.00000 -0.00000 0.00000 3.13939 D88 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D89 -0.00252 0.00000 0.00000 0.00001 0.00001 -0.00251 D90 3.13989 0.00000 0.00000 0.00001 0.00001 3.13990 D91 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D93 3.13501 0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00458 0.00000 0.00000 0.00001 0.00001 -0.00457 D95 -0.00097 0.00000 -0.00000 0.00001 0.00000 -0.00097 D96 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14157 D97 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D98 -0.00203 0.00000 -0.00000 0.00001 0.00000 -0.00202 D99 0.00120 -0.00000 0.00000 -0.00001 -0.00000 0.00120 D100 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D101 -3.14134 -0.00000 0.00000 -0.00001 -0.00000 -3.14134 D102 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000801 0.000006 NO RMS Displacement 0.000169 0.000004 NO Predicted change in Energy=-2.131997D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176617 5.322862 7.730670 2 9 0 -0.340979 7.440584 1.383082 3 9 0 2.915944 10.185361 4.810388 4 8 0 2.685472 5.923667 5.016297 5 1 0 1.734276 5.741520 4.992670 6 7 0 5.232703 6.059563 1.634942 7 7 0 4.967105 8.136732 2.516660 8 7 0 4.760889 7.180463 3.466705 9 7 0 1.865787 7.708054 8.759982 10 7 0 -0.068748 9.176218 15.990455 11 6 0 5.245026 7.411376 1.444840 12 6 0 4.921248 5.953941 2.915420 13 6 0 4.395453 7.544853 4.819643 14 6 0 2.882739 7.327474 5.122000 15 6 0 1.989066 8.115239 4.089698 16 6 0 1.184056 7.418358 3.178455 17 6 0 0.434640 8.130629 2.248381 18 6 0 0.408841 9.531327 2.237258 19 6 0 1.238550 10.186824 3.120724 20 6 0 2.026049 9.511157 4.009932 21 6 0 2.528609 7.836975 6.469153 22 6 0 2.184661 7.111543 7.599836 23 6 0 1.744353 5.481144 9.373311 24 6 0 1.627939 6.824137 9.750501 25 6 0 1.265925 7.308161 11.097426 26 6 0 1.080453 6.425216 12.174690 27 6 0 0.737258 6.901043 13.433293 28 6 0 0.573162 8.281239 13.638963 29 6 0 0.758713 9.172904 12.568716 30 6 0 1.101464 8.687201 11.314140 31 6 0 0.218968 8.775932 14.936515 32 1 0 5.470717 7.872528 0.493328 33 1 0 4.799690 5.040803 3.478759 34 1 0 1.170294 6.336867 3.133007 35 1 0 -0.299265 10.042345 1.587964 36 1 0 2.528998 8.912998 6.599101 37 1 0 1.588965 4.603033 9.983400 38 1 0 1.207824 5.356587 12.040891 39 1 0 0.596955 6.212766 14.259221 40 1 0 0.632680 10.238155 12.727451 41 1 0 1.245639 9.369472 10.485065 42 1 0 4.649604 8.593753 4.953833 43 1 0 4.966658 6.934994 5.524228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149469 0.000000 3 F 5.720013 5.466971 0.000000 4 O 2.826255 4.965954 4.272885 0.000000 5 H 2.804921 4.496958 4.601879 0.968767 0.000000 6 N 6.858592 5.747746 5.698512 4.235612 4.859473 7 N 6.549090 5.472238 3.696665 4.043722 4.724283 8 N 5.320764 5.517083 3.773423 2.878910 3.682324 9 N 2.616341 7.704545 4.779035 4.227423 4.251728 10 N 9.386910 14.712644 11.615535 11.772722 11.661875 11 C 7.299909 5.586423 4.944343 4.638954 5.263163 12 C 5.578341 5.678839 5.051442 3.068109 3.810103 13 C 4.281886 5.852744 3.026767 2.364519 3.219287 14 C 3.364853 4.938083 2.875017 1.421535 1.962383 15 C 4.592300 3.634562 2.379895 2.479224 2.552414 16 C 5.108712 2.355756 3.649514 2.804642 2.530989 17 C 6.401057 1.351476 4.116148 4.195031 3.863680 18 C 7.142393 2.379717 3.651619 5.091298 4.869468 19 C 6.766808 3.613328 2.380886 4.884801 4.848779 20 C 5.604317 4.097613 1.373751 3.783872 3.906542 21 C 2.834799 5.853185 2.901111 2.407518 2.683635 22 C 1.793478 6.718270 4.214754 2.887306 2.979450 23 C 1.705924 8.487153 6.657518 4.479409 4.388384 24 C 2.575771 8.618024 6.112405 4.933752 4.880607 25 C 4.013206 9.847241 7.108283 6.396254 6.319949 26 C 4.708087 10.932074 8.469986 7.353246 7.244055 27 C 6.089526 12.110379 9.480923 8.694632 8.578033 28 C 6.799338 12.318643 9.330490 9.185335 9.086074 29 C 6.343498 11.372276 8.116056 8.444464 8.373923 30 C 5.031500 10.112398 6.916329 7.057551 7.002747 31 C 8.226804 13.630563 10.573486 10.612718 10.506373 32 H 8.350510 5.895257 5.523864 5.657994 6.224651 33 H 5.003880 6.047916 5.638103 2.759237 3.489942 34 H 4.814498 2.562104 4.546626 2.452199 2.032452 35 H 8.132426 2.610148 4.554343 6.133974 5.850164 36 H 3.780701 6.132831 2.228929 3.386126 3.642867 37 H 2.436859 9.259689 7.725497 5.255332 5.121001 38 H 4.417885 10.969536 8.860864 7.200691 7.078329 39 H 6.775636 12.968508 10.509027 9.480355 9.347969 40 H 7.177164 11.724723 8.239901 9.071420 9.014438 41 H 4.982817 9.438435 5.971394 6.622244 6.600546 42 H 4.952294 6.243875 2.357832 3.315279 4.078711 43 H 3.905340 6.750979 3.908949 2.546484 3.486434 6 7 8 9 10 6 N 0.000000 7 N 2.272135 0.000000 8 N 2.198722 1.363657 0.000000 9 N 8.051077 6.984340 6.056298 0.000000 10 N 15.617288 14.421633 13.570289 7.627429 0.000000 11 C 1.365170 1.323699 2.091805 8.063410 15.586076 12 C 1.322038 2.219389 1.354248 6.824344 14.361048 13 C 3.612395 2.445575 1.448021 4.685308 12.139913 14 C 4.391981 3.433260 2.507800 3.796571 11.412820 15 C 4.557720 3.368030 2.990807 4.689622 12.123873 16 C 4.540958 3.907109 3.596306 5.630465 12.992573 17 C 5.261847 4.540403 4.593861 6.680397 13.790985 18 C 5.973740 4.775012 5.096904 6.927694 13.766068 19 C 5.932545 4.297662 4.643790 6.191846 12.975374 20 C 5.276050 3.573334 3.634085 5.083290 12.166893 21 C 5.817294 4.653850 3.798523 2.388274 9.959671 22 C 6.780647 5.884869 4.870777 1.342924 8.929906 23 C 8.507968 8.028197 6.846544 2.313016 7.792785 24 C 8.912979 8.074738 7.030536 1.348706 6.880993 25 C 10.336001 9.381620 8.393984 2.446097 5.404880 26 C 11.334071 10.550493 9.483934 3.731307 4.842390 27 C 12.653782 11.772485 10.751770 4.874903 3.516410 28 C 13.066893 11.959651 11.055478 5.079751 2.596642 29 C 12.217074 10.946599 10.140702 4.228221 3.520370 30 C 10.847049 9.625063 8.788850 2.840183 4.845252 31 C 14.472320 13.311881 12.439096 6.480890 1.163529 32 H 2.155638 2.101738 3.134292 9.019986 16.508975 33 H 2.150589 3.246295 2.140045 6.604039 14.047985 34 H 4.338693 4.246784 3.703428 5.833243 13.225397 35 H 6.816702 5.677015 6.109435 7.846924 14.430353 36 H 6.332060 4.818016 4.218402 2.561474 9.747570 37 H 9.224698 8.924744 7.692305 3.348811 7.729602 38 H 11.179338 10.610013 9.458724 4.089826 5.640769 39 H 13.449388 12.676261 11.608323 5.838445 3.496052 40 H 12.714740 11.289972 10.590232 4.864440 3.502415 41 H 10.255576 8.880565 8.148995 2.474026 5.663416 42 H 4.216297 2.499897 2.054586 4.798007 12.017036 43 H 3.995461 3.238771 2.082306 4.547870 11.828791 11 12 13 14 15 11 C 0.000000 12 C 2.095603 0.000000 13 C 3.482655 2.536440 0.000000 14 C 4.371377 3.303197 1.557875 0.000000 15 C 4.253465 3.827249 2.578538 1.576348 0.000000 16 C 4.415534 4.022476 3.608680 2.582858 1.401446 17 C 4.929788 5.031160 4.758420 3.859525 2.409757 18 C 5.339551 5.798225 5.148580 4.393049 2.816727 19 C 5.153983 5.614420 4.453356 3.858023 2.407000 20 C 4.620669 4.715286 3.183717 2.595974 1.398684 21 C 5.727458 4.679696 2.508251 1.483179 2.455675 22 C 6.880385 5.547315 3.578383 2.583333 3.656054 23 C 8.879254 7.212528 5.658897 4.772683 5.908884 24 C 9.078115 7.636849 5.700169 4.821918 5.817392 25 C 10.441087 9.063141 7.018584 6.190329 7.091019 26 C 11.551877 10.035333 8.144908 7.335035 8.309564 27 C 12.818090 11.359069 9.380397 8.594331 9.504950 28 C 13.087383 11.803243 9.640154 8.875949 9.655092 29 C 12.123143 10.994296 8.713470 7.960570 8.632854 30 C 10.779606 9.622887 7.371147 6.585164 7.301201 31 C 14.461970 13.212941 11.014067 10.272216 11.010141 32 H 1.081191 3.138379 4.469963 5.330978 5.011455 33 H 3.155117 1.079791 2.869084 3.406436 4.210108 34 H 4.539594 3.776723 3.834791 2.805328 2.179049 35 H 6.138537 6.762466 6.222668 5.475864 3.899856 36 H 6.016484 5.296073 2.919237 2.195642 2.687945 37 H 9.703637 7.930032 6.572295 5.720982 6.872510 38 H 11.523778 9.870187 8.191209 7.386528 8.452335 39 H 13.683917 12.142830 10.262001 9.484524 10.439184 40 H 12.512463 11.533528 9.162192 8.448534 8.997630 41 H 10.077445 9.081601 6.734060 5.967606 6.559459 42 H 3.750410 3.346271 1.087562 2.180265 2.837986 43 H 4.116532 2.787545 1.092997 2.158366 3.509545 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439559 1.400980 0.000000 19 C 2.769604 2.373855 1.377898 0.000000 20 C 2.404187 2.746180 2.399613 1.366519 0.000000 21 C 3.579352 4.720789 5.027244 4.289291 3.017154 22 C 4.543563 5.721816 6.145416 5.514972 4.320962 23 C 6.514828 7.713608 8.313292 7.841817 6.714625 24 C 6.613768 7.707963 8.078608 7.444006 6.350803 25 C 7.920161 8.925978 9.174946 8.480284 7.460800 26 C 9.051482 10.092429 10.433194 9.805559 8.779547 27 C 10.277595 11.256364 11.505540 10.834977 9.862728 28 C 10.513800 11.392420 11.471207 10.710152 9.815387 29 C 9.562236 10.377894 10.343592 9.514348 8.658714 30 C 8.234449 9.107272 9.142322 8.330649 7.408455 31 C 11.875453 12.706364 12.723121 11.943328 11.099383 32 H 5.078548 5.339373 5.604953 5.492761 5.188193 33 H 4.337714 5.487670 6.402007 6.268288 5.287654 34 H 1.082533 2.131040 3.403932 3.850581 3.402563 35 H 3.408110 2.151610 1.088180 2.176029 3.399291 36 H 3.967826 4.891544 4.889076 3.922626 2.704541 37 H 7.375452 8.579447 9.256538 8.854255 7.743580 38 H 9.099134 10.207173 10.685413 10.144038 9.078890 39 H 11.161609 12.164079 12.473004 11.843601 10.861381 40 H 9.971891 10.690734 10.516362 9.625950 8.858055 41 H 7.562883 8.368716 8.291728 7.409564 6.523531 42 H 4.067376 5.029898 5.122782 4.187297 2.935237 43 H 4.477094 5.718383 6.190219 5.500002 4.192480 21 22 23 24 25 21 C 0.000000 22 C 1.386721 0.000000 23 C 3.820881 2.448936 0.000000 24 C 3.550253 2.240067 1.399805 0.000000 25 C 4.826482 3.621584 2.557236 1.476326 0.000000 26 C 6.053377 4.756008 3.029812 2.517056 1.405166 27 C 7.251494 6.014026 4.417444 3.789747 2.429303 28 C 7.444953 6.358944 5.235265 4.284371 2.808240 29 C 6.490139 5.565277 4.981083 3.770225 2.428832 30 C 5.121867 4.177567 3.802489 2.488604 1.405618 31 C 8.826795 7.775667 6.643167 5.717468 4.241353 32 H 6.660912 7.866367 9.922632 10.077764 11.421282 33 H 4.681756 5.301850 6.653926 7.250864 8.698994 34 H 3.901950 4.645603 6.324809 6.651173 8.023997 35 H 6.056941 7.134571 9.251625 8.983207 10.017757 36 H 1.083842 2.089325 4.482135 3.886718 4.940221 37 H 4.867365 3.511247 1.080478 2.233622 2.943320 38 H 6.240278 4.874121 2.723850 2.752469 2.168443 39 H 8.188681 6.904782 5.071874 4.665325 3.412383 40 H 6.966098 6.202966 5.925810 4.637704 3.412162 41 H 4.485767 3.782136 4.074776 2.676652 2.150441 42 H 2.714319 3.908225 6.136824 5.938857 7.130622 43 H 2.765960 3.475460 5.226123 5.387087 6.700389 26 27 28 29 30 26 C 0.000000 27 C 1.388624 0.000000 28 C 2.417904 1.405051 0.000000 29 C 2.794381 2.430907 1.405320 0.000000 30 C 2.420241 2.795321 2.418411 1.388289 0.000000 31 C 3.727694 2.458355 1.433114 2.460769 3.729380 32 H 12.562777 13.812753 14.034273 13.027239 11.698036 33 H 9.558689 10.911306 11.471430 10.771772 9.400334 34 H 9.042561 10.324811 10.701040 9.861294 8.512329 35 H 11.272357 12.298536 12.210210 11.065811 9.919524 36 H 6.274914 7.346052 7.333763 6.231995 4.931575 37 H 2.894942 4.231787 5.284336 5.315722 4.323073 38 H 1.084479 2.132032 3.392672 3.878734 3.410641 39 H 2.150389 1.084235 2.159599 3.412681 3.879544 40 H 3.878731 3.412545 2.159611 1.084362 2.150039 41 H 3.398641 3.878613 3.403461 2.148799 1.083349 42 H 8.341593 9.490678 9.599299 8.570933 7.283648 43 H 7.719528 8.968962 9.325454 8.505283 7.178651 31 32 33 34 35 31 C 0.000000 32 H 15.394891 0.000000 33 H 12.892415 4.169142 0.000000 34 H 12.090363 5.274448 3.869346 0.000000 35 H 13.418502 6.260913 7.388496 4.275200 0.000000 36 H 8.652601 6.856876 5.466852 4.527288 5.863957 37 H 6.619920 10.761927 7.267100 7.078796 10.180122 38 H 4.588507 12.563775 9.290389 8.961739 11.553845 39 H 2.677951 14.697217 11.629911 11.141668 13.267617 40 H 2.681272 13.366996 11.398015 10.371232 11.180119 41 H 4.606707 10.951116 8.969781 7.953309 9.055269 42 H 10.923263 4.592439 3.849912 4.529298 6.157824 43 H 10.701437 5.142277 2.792808 4.526375 7.271847 36 37 38 39 40 36 H 0.000000 37 H 5.559941 0.000000 38 H 6.633751 2.224047 0.000000 39 H 8.348742 4.675251 2.455034 0.000000 40 H 6.550477 6.340261 4.963050 4.307128 0.000000 41 H 4.117778 4.805048 4.304099 4.962845 2.481658 42 H 2.702923 7.112658 8.517717 10.425129 8.903307 43 H 3.318138 6.060615 7.686813 9.793672 9.032201 41 42 43 41 H 0.000000 42 H 6.540890 0.000000 43 H 6.662024 1.782514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3103034 0.0577492 0.0546034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1288527123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000155 -0.000097 0.000063 Rot= 1.000000 0.000002 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2753 1738. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 7 cycles NFock= 7 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 0.000001844 0.000001126 -0.000002196 2 9 -0.000001315 0.000000449 0.000000630 3 9 -0.000002341 0.000000553 -0.000000455 4 8 0.000002770 0.000006030 -0.000001812 5 1 -0.000003251 -0.000000538 0.000000223 6 7 -0.000001119 0.000001975 -0.000001407 7 7 -0.000003386 -0.000000490 0.000000723 8 7 0.000002076 0.000001942 -0.000000005 9 7 -0.000000499 0.000000109 -0.000001464 10 7 0.000000516 -0.000000912 -0.000000420 11 6 0.000002120 -0.000002811 -0.000000667 12 6 -0.000001500 0.000000932 0.000000351 13 6 0.000000769 0.000002274 -0.000001339 14 6 0.000003380 -0.000010322 0.000005725 15 6 -0.000004390 0.000007640 -0.000005674 16 6 -0.000001718 -0.000003008 0.000002330 17 6 0.000001404 0.000000209 0.000000162 18 6 -0.000000058 0.000001041 0.000000020 19 6 -0.000001944 -0.000001322 -0.000000555 20 6 0.000003039 -0.000000123 0.000002355 21 6 -0.000000391 0.000002737 -0.000001905 22 6 -0.000001313 -0.000001614 0.000000815 23 6 -0.000000780 0.000000251 0.000003418 24 6 0.000000513 -0.000002642 -0.000000673 25 6 0.000000627 -0.000000351 -0.000000357 26 6 -0.000000478 0.000000188 0.000002533 27 6 0.000001223 -0.000001577 -0.000001720 28 6 -0.000000048 0.000000276 0.000000366 29 6 0.000000632 -0.000001571 -0.000000421 30 6 0.000000828 0.000001538 0.000001179 31 6 0.000001505 -0.000000141 0.000000836 32 1 -0.000000684 0.000000393 -0.000000137 33 1 0.000000251 0.000000027 -0.000001455 34 1 0.000000313 0.000000165 -0.000000112 35 1 -0.000000477 0.000000549 0.000000513 36 1 0.000000644 -0.000000728 0.000000183 37 1 0.000000838 0.000000219 -0.000000245 38 1 0.000000172 -0.000000182 -0.000000093 39 1 0.000000676 -0.000000593 0.000000276 40 1 0.000000428 -0.000000105 0.000000253 41 1 0.000000170 -0.000000509 0.000000504 42 1 -0.000000511 -0.000000714 -0.000000176 43 1 -0.000000534 -0.000000370 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010322 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005713 RMS 0.000000940 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= -2.29D-09 DEPred=-2.13D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.71D-04 DXMaxT set to 7.67D-02 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00323 0.00896 0.00942 0.01079 Eigenvalues --- 0.01246 0.01459 0.01493 0.01589 0.01731 Eigenvalues --- 0.01734 0.01766 0.01950 0.02012 0.02018 Eigenvalues --- 0.02041 0.02084 0.02091 0.02123 0.02129 Eigenvalues --- 0.02132 0.02140 0.02155 0.02163 0.02166 Eigenvalues --- 0.02201 0.02233 0.02265 0.02304 0.02361 Eigenvalues --- 0.02421 0.02449 0.02461 0.03462 0.04360 Eigenvalues --- 0.05254 0.05490 0.06263 0.06668 0.07816 Eigenvalues --- 0.07951 0.07981 0.09517 0.12805 0.13537 Eigenvalues --- 0.15574 0.15871 0.15960 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16015 0.16094 Eigenvalues --- 0.16613 0.17594 0.20396 0.21034 0.22053 Eigenvalues --- 0.22539 0.22967 0.23420 0.23587 0.23759 Eigenvalues --- 0.23907 0.24064 0.24438 0.24926 0.24959 Eigenvalues --- 0.25007 0.25030 0.25272 0.25776 0.25819 Eigenvalues --- 0.26180 0.27238 0.31057 0.33213 0.33655 Eigenvalues --- 0.34375 0.34755 0.34996 0.35070 0.35327 Eigenvalues --- 0.35375 0.35394 0.35463 0.35569 0.35666 Eigenvalues --- 0.35896 0.35942 0.36330 0.38137 0.38484 Eigenvalues --- 0.38656 0.39891 0.40810 0.41214 0.41884 Eigenvalues --- 0.42811 0.43373 0.44054 0.44768 0.45030 Eigenvalues --- 0.45383 0.45874 0.46071 0.46247 0.48006 Eigenvalues --- 0.48693 0.49665 0.50653 0.50868 0.51906 Eigenvalues --- 0.52566 0.53031 0.53263 0.54834 0.54939 Eigenvalues --- 0.59225 0.64747 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.37378954D-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= 2.50592697D-03 Quartic linear search produced a step of 0.20528. Iteration 1 RMS(Cart)= 0.00020878 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 3.38918 -0.00000 -0.00000 -0.00001 -0.00002 3.38917 R2 3.22373 0.00000 -0.00000 0.00000 0.00000 3.22373 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59601 -0.00000 -0.00001 -0.00002 -0.00002 2.59599 R5 1.83071 0.00000 0.00000 0.00001 0.00001 1.83072 R6 2.68631 -0.00001 -0.00000 -0.00002 -0.00002 2.68629 R7 2.57980 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00001 0.00001 2.49830 R9 2.57694 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 -0.00000 -0.00000 -0.00001 2.55915 R12 2.73636 0.00000 0.00000 0.00001 0.00001 2.73637 R13 2.53776 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54869 0.00000 0.00000 0.00001 0.00001 2.54869 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04316 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97887 0.00001 0.00001 0.00004 0.00004 2.97891 R22 2.80280 -0.00000 -0.00000 -0.00001 -0.00002 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60385 -0.00000 -0.00000 -0.00001 -0.00001 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00001 2.58235 R31 2.62052 0.00000 0.00000 0.00001 0.00001 2.62053 R32 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04817 R33 2.64525 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78985 0.00000 -0.00000 0.00000 -0.00000 2.78985 R36 2.65538 0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65623 0.00000 -0.00000 -0.00000 -0.00000 2.65623 R38 2.62412 -0.00000 -0.00000 -0.00000 -0.00000 2.62412 R39 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R40 2.65516 0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 0.00000 0.00000 2.70820 R44 2.62349 -0.00000 0.00000 0.00000 0.00000 2.62349 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00001 0.00001 1.90049 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00001 1.78862 A4 1.78401 0.00000 -0.00000 0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 0.00000 1.91092 A6 2.10905 0.00000 0.00000 0.00001 0.00001 2.10906 A7 2.26288 -0.00000 -0.00000 -0.00001 -0.00001 2.26287 A8 1.96625 0.00000 -0.00000 0.00000 -0.00000 1.96625 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14931 -0.00000 -0.00000 -0.00000 -0.00001 2.14931 A11 2.12081 -0.00000 -0.00000 0.00000 0.00000 2.12081 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92818 A13 2.21354 -0.00000 -0.00000 -0.00001 -0.00001 2.21353 A14 2.14147 0.00000 0.00000 0.00000 0.00001 2.14147 A15 1.97282 0.00000 -0.00000 0.00000 0.00000 1.97282 A16 1.87445 0.00000 0.00000 0.00001 0.00001 1.87446 A17 1.90711 -0.00000 -0.00000 -0.00001 -0.00001 1.90709 A18 1.91510 -0.00000 0.00000 0.00001 0.00001 1.91511 A19 1.88019 -0.00000 0.00000 -0.00001 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83186 -0.00000 0.00000 0.00001 0.00002 1.83188 A22 1.94565 -0.00000 0.00000 -0.00001 -0.00000 1.94565 A23 1.95373 0.00000 0.00000 0.00001 0.00002 1.95375 A24 1.93228 0.00000 -0.00001 -0.00000 -0.00001 1.93227 A25 1.93927 0.00000 -0.00000 0.00001 0.00001 1.93928 A26 1.86270 -0.00000 -0.00000 -0.00003 -0.00003 1.86267 A27 2.09781 -0.00000 0.00000 -0.00001 -0.00001 2.09780 A28 2.11895 0.00000 -0.00000 0.00000 -0.00000 2.11894 A29 2.06506 0.00000 0.00000 0.00001 0.00001 2.06507 A30 2.08256 -0.00000 -0.00000 -0.00001 -0.00001 2.08256 A31 2.13103 0.00000 0.00000 0.00001 0.00001 2.13104 A32 2.06775 0.00000 -0.00000 -0.00000 -0.00000 2.06775 A33 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 A34 2.08844 -0.00000 -0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15437 -0.00000 -0.00000 -0.00000 -0.00000 2.15436 A39 2.12823 0.00000 0.00000 0.00001 0.00001 2.12824 A40 2.06429 0.00000 0.00000 0.00001 0.00001 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00001 2.10576 A42 2.11220 -0.00000 -0.00000 -0.00002 -0.00002 2.11218 A43 2.23967 -0.00000 0.00000 0.00001 0.00001 2.23968 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 -0.00000 -0.00001 -0.00001 2.00609 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 -0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 -0.00000 -0.00000 -0.00000 2.13048 A49 1.94933 -0.00000 -0.00000 -0.00000 -0.00000 1.94932 A50 2.09987 0.00000 -0.00000 -0.00000 -0.00001 2.09987 A51 2.23396 0.00000 0.00000 0.00001 0.00001 2.23397 A52 2.00008 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09257 -0.00000 -0.00000 -0.00000 -0.00001 2.09257 A54 2.19049 0.00000 0.00000 0.00001 0.00001 2.19050 A55 2.12446 0.00000 -0.00000 -0.00000 -0.00000 2.12445 A56 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A57 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A58 2.10851 0.00000 -0.00000 0.00000 0.00000 2.10851 A59 2.10492 -0.00000 0.00000 -0.00000 -0.00000 2.10492 A60 2.06975 -0.00000 0.00000 -0.00000 -0.00000 2.06975 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A62 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 -0.00000 0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10767 -0.00000 -0.00000 -0.00000 -0.00000 2.10767 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 A74 3.14144 -0.00000 -0.00001 0.00002 0.00001 3.14145 D1 -0.00504 0.00000 0.00000 0.00003 0.00003 -0.00501 D2 3.09127 0.00000 0.00000 0.00003 0.00003 3.09129 D3 -0.00148 -0.00000 0.00000 -0.00003 -0.00003 -0.00150 D4 3.13271 0.00000 0.00000 0.00002 0.00002 3.13273 D5 -2.91804 0.00000 0.00001 0.00005 0.00006 -2.91799 D6 -0.82538 0.00000 0.00000 0.00005 0.00005 -0.82532 D7 1.25968 -0.00000 0.00000 0.00002 0.00002 1.25970 D8 0.00279 -0.00000 0.00000 -0.00003 -0.00003 0.00276 D9 3.13734 0.00000 -0.00000 0.00001 0.00001 3.13735 D10 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D11 3.13425 0.00000 -0.00000 0.00002 0.00001 3.13427 D12 -0.00305 -0.00000 0.00000 -0.00004 -0.00004 -0.00308 D13 -3.11936 -0.00000 0.00001 -0.00001 -0.00000 -3.11936 D14 0.00014 0.00000 -0.00001 0.00005 0.00004 0.00018 D15 -3.13453 0.00000 -0.00000 0.00001 0.00001 -3.13453 D16 0.00509 0.00000 -0.00000 0.00003 0.00002 0.00511 D17 -3.13390 0.00000 -0.00000 0.00001 0.00001 -3.13389 D18 3.11848 0.00000 -0.00001 -0.00001 -0.00001 3.11847 D19 -0.02051 -0.00000 -0.00000 -0.00002 -0.00003 -0.02053 D20 1.79974 0.00000 -0.00001 -0.00003 -0.00004 1.79970 D21 -0.31510 -0.00000 -0.00001 -0.00005 -0.00005 -0.31515 D22 -2.39005 -0.00000 -0.00001 -0.00005 -0.00005 -2.39010 D23 -1.31090 0.00000 -0.00000 0.00000 0.00000 -1.31090 D24 2.85745 0.00000 -0.00000 -0.00001 -0.00001 2.85744 D25 0.78250 -0.00000 -0.00000 -0.00001 -0.00001 0.78249 D26 0.01044 -0.00000 -0.00000 -0.00003 -0.00003 0.01041 D27 -3.08771 -0.00000 -0.00000 -0.00002 -0.00002 -3.08774 D28 -0.01188 0.00000 0.00000 0.00001 0.00001 -0.01187 D29 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D30 1.12425 -0.00000 0.00001 -0.00009 -0.00007 1.12418 D31 -0.97730 -0.00000 0.00001 -0.00008 -0.00007 -0.97737 D32 -3.04395 -0.00000 0.00002 -0.00005 -0.00003 -3.04398 D33 -3.06727 -0.00000 0.00001 -0.00007 -0.00006 -3.06733 D34 1.11437 0.00000 0.00001 -0.00007 -0.00006 1.11431 D35 -0.95228 0.00000 0.00002 -0.00004 -0.00002 -0.95230 D36 -0.98451 -0.00000 0.00002 -0.00007 -0.00006 -0.98456 D37 -3.08605 -0.00000 0.00001 -0.00007 -0.00005 -3.08611 D38 1.13048 0.00000 0.00002 -0.00004 -0.00002 1.13047 D39 -0.05041 0.00000 -0.00001 0.00004 0.00003 -0.05038 D40 -3.13487 -0.00000 0.00000 0.00001 0.00001 -3.13485 D41 1.98190 -0.00000 -0.00000 0.00004 0.00004 1.98194 D42 -1.10256 -0.00000 0.00001 0.00002 0.00002 -1.10253 D43 -2.18866 0.00000 -0.00001 0.00004 0.00003 -2.18863 D44 1.01006 0.00000 -0.00000 0.00001 0.00001 1.01008 D45 0.12428 0.00000 -0.00002 -0.00009 -0.00011 0.12418 D46 -3.01029 0.00000 -0.00002 -0.00005 -0.00007 -3.01035 D47 -1.91756 -0.00000 -0.00003 -0.00012 -0.00015 -1.91770 D48 1.23106 0.00000 -0.00002 -0.00008 -0.00011 1.23095 D49 2.25747 -0.00000 -0.00002 -0.00010 -0.00012 2.25734 D50 -0.87711 -0.00000 -0.00001 -0.00007 -0.00008 -0.87719 D51 -3.10699 -0.00000 0.00000 -0.00001 -0.00001 -3.10700 D52 -0.03162 -0.00000 0.00000 -0.00002 -0.00002 -0.03165 D53 -0.02079 0.00000 -0.00001 0.00002 0.00001 -0.02078 D54 3.05458 0.00000 -0.00001 -0.00000 -0.00001 3.05457 D55 0.05746 -0.00000 0.00001 -0.00000 0.00000 0.05746 D56 -3.13066 -0.00000 -0.00000 0.00003 0.00003 -3.13064 D57 -3.02804 -0.00000 0.00001 -0.00003 -0.00001 -3.02805 D58 0.06702 -0.00000 0.00001 0.00001 0.00001 0.06704 D59 -3.13532 0.00000 -0.00000 0.00000 0.00000 -3.13532 D60 -0.05613 -0.00000 0.00000 -0.00002 -0.00002 -0.05615 D61 0.07009 0.00000 -0.00000 0.00002 0.00002 0.07011 D62 -3.13390 0.00000 0.00000 -0.00001 -0.00001 -3.13391 D63 -3.11903 -0.00000 0.00001 -0.00002 -0.00001 -3.11904 D64 0.08942 -0.00000 0.00000 0.00001 0.00001 0.08944 D65 0.08572 -0.00000 0.00000 0.00000 0.00001 0.08573 D66 -2.98902 0.00000 0.00000 0.00003 0.00004 -2.98898 D67 -0.03892 0.00000 -0.00000 0.00002 0.00002 -0.03890 D68 3.03266 -0.00000 -0.00000 -0.00001 -0.00001 3.03265 D69 3.05697 0.00000 -0.00001 0.00001 -0.00000 3.05697 D70 -0.03698 -0.00000 -0.00000 -0.00002 -0.00003 -0.03701 D71 0.06662 0.00000 0.00001 0.00007 0.00008 0.06670 D72 -3.12442 0.00000 0.00001 0.00006 0.00007 -3.12435 D73 -3.08188 0.00000 0.00000 0.00004 0.00004 -3.08185 D74 0.01025 0.00000 0.00000 0.00003 0.00003 0.01029 D75 0.00785 0.00000 -0.00000 0.00002 0.00002 0.00787 D76 3.13924 0.00000 -0.00000 0.00002 0.00002 3.13927 D77 -3.12563 -0.00000 -0.00000 -0.00003 -0.00003 -3.12566 D78 0.00577 -0.00000 -0.00000 -0.00002 -0.00003 0.00574 D79 -3.08085 -0.00000 -0.00003 -0.00018 -0.00020 -3.08105 D80 0.06043 -0.00000 -0.00002 -0.00017 -0.00020 0.06023 D81 0.07144 -0.00000 -0.00003 -0.00018 -0.00021 0.07123 D82 -3.07047 -0.00000 -0.00002 -0.00018 -0.00020 -3.07067 D83 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D84 0.00809 -0.00000 -0.00000 -0.00002 -0.00002 0.00807 D85 0.00274 -0.00000 -0.00000 -0.00001 -0.00001 0.00274 D86 -3.13319 -0.00000 -0.00000 -0.00002 -0.00003 -3.13321 D87 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D88 -0.00139 0.00000 -0.00000 0.00000 0.00000 -0.00139 D89 -0.00251 0.00000 0.00000 0.00001 0.00001 -0.00250 D90 3.13990 0.00000 0.00000 0.00001 0.00001 3.13990 D91 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D93 3.13502 0.00000 0.00000 0.00002 0.00002 3.13504 D94 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00455 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13863 0.00000 0.00000 0.00001 0.00001 3.13864 D98 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D99 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D101 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D103 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D105 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D106 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001148 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-1.123076D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176749 5.322858 7.730679 2 9 0 -0.341155 7.440496 1.383357 3 9 0 2.915951 10.185385 4.810396 4 8 0 2.685672 5.923674 5.016293 5 1 0 1.734477 5.741485 4.992679 6 7 0 5.232719 6.059543 1.634877 7 7 0 4.967004 8.136744 2.516490 8 7 0 4.760953 7.180517 3.466610 9 7 0 1.865894 7.708045 8.759978 10 7 0 -0.068905 9.176259 15.990369 11 6 0 5.244932 7.411344 1.444699 12 6 0 4.921360 5.953976 2.915386 13 6 0 4.395569 7.544944 4.819555 14 6 0 2.882889 7.327474 5.122012 15 6 0 1.989099 8.115231 4.089770 16 6 0 1.184036 7.418316 3.178598 17 6 0 0.434519 8.130564 2.248590 18 6 0 0.408655 9.531261 2.237485 19 6 0 1.238405 10.186782 3.120887 20 6 0 2.026030 9.511150 4.010017 21 6 0 2.528798 7.836961 6.469171 22 6 0 2.184804 7.111531 7.599846 23 6 0 1.744376 5.481136 9.373294 24 6 0 1.627975 6.824127 9.750486 25 6 0 1.265909 7.308163 11.097392 26 6 0 1.080126 6.425202 12.174591 27 6 0 0.736892 6.901037 13.433179 28 6 0 0.573066 8.281256 13.638901 29 6 0 0.758921 9.172937 12.568720 30 6 0 1.101710 8.687226 11.314157 31 6 0 0.218833 8.775960 14.936440 32 1 0 5.470520 7.872454 0.493141 33 1 0 4.799918 5.040860 3.478785 34 1 0 1.170313 6.336824 3.133138 35 1 0 -0.299546 10.042256 1.588274 36 1 0 2.529220 8.912984 6.599136 37 1 0 1.588967 4.603018 9.983369 38 1 0 1.207267 5.356550 12.040747 39 1 0 0.596348 6.212746 14.259056 40 1 0 0.633093 10.238207 12.727496 41 1 0 1.246116 9.369510 10.485133 42 1 0 4.649665 8.593866 4.953693 43 1 0 4.966856 6.935141 5.524124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149317 0.000000 3 F 5.720021 5.466969 0.000000 4 O 2.826283 4.965950 4.272892 0.000000 5 H 2.804906 4.496898 4.601886 0.968774 0.000000 6 N 6.858605 5.747901 5.698588 4.235550 4.859392 7 N 6.549141 5.472231 3.696723 4.043658 4.724195 8 N 5.320836 5.517159 3.773464 2.878883 3.682290 9 N 2.616333 7.704362 4.779020 4.227433 4.251725 10 N 9.386913 14.712301 11.615485 11.772737 11.661863 11 C 7.299936 5.586500 4.944428 4.638885 5.263068 12 C 5.578373 5.678990 5.051490 3.068066 3.810056 13 C 4.281993 5.852771 3.026761 2.364524 3.219294 14 C 3.364857 4.938095 2.875039 1.421523 1.962381 15 C 4.592252 3.634560 2.379894 2.479230 2.552401 16 C 5.108607 2.355757 3.649516 2.804637 2.530936 17 C 6.400928 1.351478 4.116144 4.195025 3.863627 18 C 7.142268 2.379717 3.651614 5.091293 4.869425 19 C 6.766714 3.613324 2.380882 4.884796 4.848748 20 C 5.604269 4.097624 1.373739 3.783874 3.906534 21 C 2.834794 5.853146 2.901123 2.407516 2.683654 22 C 1.793469 6.718142 4.214758 2.887321 2.979453 23 C 1.705926 8.486910 6.657521 4.479435 4.388356 24 C 2.575768 8.617786 6.112399 4.933774 4.880592 25 C 4.013206 9.846961 7.108260 6.396272 6.319933 26 C 4.708088 10.931679 8.469982 7.353267 7.243997 27 C 6.089527 12.109972 9.480908 8.694651 8.577982 28 C 6.799338 12.318321 9.330450 9.185350 9.086059 29 C 6.343499 11.372066 8.115998 8.444480 8.373946 30 C 5.031500 10.112219 6.916274 7.057566 7.002775 31 C 8.226806 13.630228 10.573443 10.612736 10.506360 32 H 8.350528 5.895307 5.523963 5.657917 6.224539 33 H 5.003912 6.048116 5.638143 2.759226 3.489940 34 H 4.814397 2.562101 4.546632 2.452198 2.032388 35 H 8.132274 2.610149 4.554336 6.133967 5.850116 36 H 3.780691 6.132832 2.228936 3.386125 3.642901 37 H 2.436857 9.259421 7.725501 5.255354 5.120964 38 H 4.417886 10.969066 8.860882 7.200713 7.078233 39 H 6.775638 12.968034 10.509024 9.480374 9.347896 40 H 7.177165 11.724583 8.239824 9.071435 9.014485 41 H 4.982819 9.438372 5.971318 6.622260 6.600615 42 H 4.952419 6.243865 2.357802 3.315285 4.078715 43 H 3.905513 6.751024 3.908926 2.546519 3.486477 6 7 8 9 10 6 N 0.000000 7 N 2.272137 0.000000 8 N 2.198724 1.363655 0.000000 9 N 8.051095 6.984398 6.056352 0.000000 10 N 15.617339 14.421733 13.570374 7.627428 0.000000 11 C 1.365167 1.323701 2.091803 8.063451 15.586157 12 C 1.322041 2.219386 1.354245 6.824360 14.361094 13 C 3.612397 2.445583 1.448025 4.685380 12.140008 14 C 4.391977 3.433249 2.507804 3.796565 11.412812 15 C 4.557786 3.368025 2.990851 4.689545 12.123755 16 C 4.541054 3.907093 3.596364 5.630336 12.992371 17 C 5.261986 4.540400 4.593930 6.680235 13.790700 18 C 5.973906 4.775047 5.096984 6.927523 13.765751 19 C 5.932694 4.297720 4.643866 6.191706 12.975122 20 C 5.276147 3.573366 3.634136 5.083204 12.166748 21 C 5.817284 4.653859 3.798527 2.388276 9.959669 22 C 6.780658 5.884914 4.870826 1.342922 8.929904 23 C 8.508007 8.028284 6.846645 2.313017 7.792792 24 C 8.913017 8.074824 7.030624 1.348711 6.880993 25 C 10.336045 9.381713 8.394073 2.446097 5.404881 26 C 11.334165 10.550645 9.484088 3.731313 4.842391 27 C 12.653873 11.772634 10.751915 4.874906 3.516414 28 C 13.066941 11.959749 11.055565 5.079750 2.596644 29 C 12.217079 10.946643 10.140731 4.228217 3.520367 30 C 10.847046 9.625096 8.788870 2.840176 4.845251 31 C 14.472372 13.311983 12.439185 6.480890 1.163528 32 H 2.155633 2.101741 3.134290 9.020031 16.509064 33 H 2.150588 3.246295 2.140046 6.604042 14.048014 34 H 4.338757 4.246743 3.703473 5.833130 13.225219 35 H 6.816900 5.677069 6.109529 7.846719 14.429951 36 H 6.332053 4.818023 4.218388 2.561467 9.747554 37 H 9.224734 8.924833 7.692409 3.348816 7.729626 38 H 11.179472 10.610211 9.458931 4.089836 5.640772 39 H 13.449509 12.676445 11.608506 5.838452 3.496057 40 H 12.714715 11.289977 10.590218 4.864434 3.502410 41 H 10.255531 8.880540 8.148953 2.474015 5.663413 42 H 4.216311 2.499925 2.054594 4.798111 12.017167 43 H 3.995447 3.238783 2.082299 4.547977 11.828938 11 12 13 14 15 11 C 0.000000 12 C 2.095600 0.000000 13 C 3.482660 2.536434 0.000000 14 C 4.371374 3.303189 1.557875 0.000000 15 C 4.253504 3.827316 2.578548 1.576371 0.000000 16 C 4.415578 4.022582 3.608701 2.582869 1.401446 17 C 4.929868 5.031292 4.758438 3.859537 2.409751 18 C 5.339676 5.798364 5.148594 4.393064 2.816719 19 C 5.154116 5.614537 4.453365 3.858039 2.406989 20 C 4.620754 4.715362 3.183713 2.595993 1.398683 21 C 5.727464 4.679676 2.508254 1.483170 2.455658 22 C 6.880415 5.547327 3.578456 2.583334 3.656002 23 C 8.879314 7.212585 5.659034 4.772690 5.908805 24 C 9.078177 7.636893 5.700283 4.821923 5.817308 25 C 10.441156 9.063187 7.018694 6.190328 7.090919 26 C 11.551998 10.035438 8.145092 7.335047 8.309438 27 C 12.818209 11.359166 9.380567 8.594338 9.504819 28 C 13.087461 11.803290 9.640256 8.875943 9.654979 29 C 12.123174 10.994292 8.713502 7.960555 8.632768 30 C 10.779627 9.622875 7.371171 6.585148 7.301124 31 C 14.462051 13.212990 11.014168 10.272211 11.010026 32 H 1.081192 3.138376 4.469971 5.330974 5.011483 33 H 3.155113 1.079791 2.869077 3.406435 4.210197 34 H 4.539597 3.776816 3.834818 2.805338 2.179056 35 H 6.138693 6.762627 6.222688 5.475878 3.899846 36 H 6.016497 5.296043 2.919195 2.195636 2.687947 37 H 9.703693 7.930090 6.572436 5.720987 6.872428 38 H 11.523938 9.870340 8.191456 7.386551 8.452196 39 H 13.684067 12.142962 10.262212 9.484538 10.439041 40 H 12.512462 11.533489 9.162173 8.448510 8.997561 41 H 10.077420 9.081540 6.734008 5.967579 6.559414 42 H 3.750431 3.346271 1.087563 2.180270 2.837968 43 H 4.116528 2.787520 1.092998 2.158365 3.509561 16 17 18 19 20 16 C 0.000000 17 C 1.390679 0.000000 18 C 2.439559 1.400980 0.000000 19 C 2.769601 2.373851 1.377894 0.000000 20 C 2.404198 2.746188 2.399620 1.366522 0.000000 21 C 3.579318 4.720753 5.027208 4.289262 3.017138 22 C 4.543467 5.721702 6.145301 5.514881 4.320909 23 C 6.514669 7.713404 8.313089 7.841665 6.714543 24 C 6.613611 7.707760 8.078397 7.443843 6.350711 25 C 7.919983 8.925741 9.174693 8.480084 7.460685 26 C 9.051241 10.092104 10.432859 9.805309 8.779412 27 C 10.277351 11.256030 11.505190 10.834713 9.862584 28 C 10.513605 11.392150 11.470912 10.709917 9.815251 29 C 9.562103 10.377710 10.343380 9.514165 8.658601 30 C 8.234332 9.107113 9.142138 8.330487 7.408352 31 C 11.875255 12.706085 12.722813 11.943084 11.099243 32 H 5.078569 5.339432 5.605074 5.492900 5.188280 33 H 4.337859 5.487838 6.402166 6.268411 5.287737 34 H 1.082533 2.131038 3.403931 3.850579 3.402574 35 H 3.408109 2.151612 1.088181 2.176025 3.399296 36 H 3.967825 4.891544 4.889076 3.922624 2.704541 37 H 7.375282 8.579228 9.256319 8.854094 7.743496 38 H 9.098852 10.206793 10.685034 10.143767 9.078750 39 H 11.161331 12.163696 12.472607 11.843310 10.861227 40 H 9.971799 10.690606 10.516201 9.625798 8.857953 41 H 7.562835 8.368651 8.291635 7.409461 6.523455 42 H 4.067366 5.029879 5.122759 4.187272 2.935199 43 H 4.477128 5.718412 6.190237 5.500005 4.192469 21 22 23 24 25 21 C 0.000000 22 C 1.386726 0.000000 23 C 3.820885 2.448935 0.000000 24 C 3.550260 2.240070 1.399803 0.000000 25 C 4.826484 3.621582 2.557239 1.476326 0.000000 26 C 6.053391 4.756012 3.029811 2.517055 1.405167 27 C 7.251503 6.014028 4.417444 3.789746 2.429303 28 C 7.444952 6.358941 5.235269 4.284370 2.808239 29 C 6.490131 5.565272 4.981091 3.770226 2.428832 30 C 5.121857 4.177560 3.802497 2.488606 1.405618 31 C 8.826795 7.775666 6.643173 5.717470 4.241355 32 H 6.660924 7.866396 9.922684 10.077826 11.421353 33 H 4.681728 5.301853 6.653977 7.250896 8.699026 34 H 3.901923 4.645518 6.324658 6.651030 8.023838 35 H 6.056897 7.134434 9.251377 8.982950 10.017446 36 H 1.083843 2.089324 4.482132 3.886717 4.940213 37 H 4.867368 3.511245 1.080479 2.233625 2.943336 38 H 6.240300 4.874129 2.723842 2.752467 2.168445 39 H 8.188696 6.904787 5.071872 4.665323 3.412385 40 H 6.966083 6.202959 5.925820 4.637706 3.412162 41 H 4.485748 3.782127 4.074789 2.676658 2.150442 42 H 2.714342 3.908322 6.136992 5.939008 7.130769 43 H 2.765957 3.475564 5.226339 5.387261 6.700557 26 27 28 29 30 26 C 0.000000 27 C 1.388623 0.000000 28 C 2.417902 1.405050 0.000000 29 C 2.794380 2.430906 1.405319 0.000000 30 C 2.420241 2.795321 2.418411 1.388290 0.000000 31 C 3.727694 2.458357 1.433116 2.460769 3.729381 32 H 12.562896 13.812873 14.034356 13.027280 11.698065 33 H 9.558781 10.911388 11.471460 10.771752 9.400307 34 H 9.042334 10.324584 10.700867 9.861186 8.512235 35 H 11.271942 12.298099 12.209839 11.065544 9.919295 36 H 6.274920 7.346054 7.333750 6.231971 4.931548 37 H 2.894948 4.231798 5.284355 5.315748 4.323097 38 H 1.084480 2.132032 3.392671 3.878734 3.410642 39 H 2.150389 1.084237 2.159599 3.412681 3.879545 40 H 3.878731 3.412546 2.159611 1.084363 2.150040 41 H 3.398643 3.878614 3.403460 2.148799 1.083349 42 H 8.341827 9.490898 9.599438 8.570989 7.283694 43 H 7.719807 8.969220 9.325610 8.505338 7.178693 31 32 33 34 35 31 C 0.000000 32 H 15.394981 0.000000 33 H 12.892447 4.169137 0.000000 34 H 12.090188 5.274421 3.869500 0.000000 35 H 13.418113 6.261072 7.388676 4.275198 0.000000 36 H 8.652589 6.856904 5.466810 4.527291 5.863950 37 H 6.619942 10.761975 7.267154 7.078631 10.179853 38 H 4.588509 12.563928 9.290532 8.961461 11.553376 39 H 2.677954 14.697367 11.630028 11.141403 13.267120 40 H 2.681271 13.367008 11.397960 10.371166 11.179913 41 H 4.606707 10.951103 8.969706 7.953286 9.055151 42 H 10.923401 4.592467 3.849906 4.529298 6.157805 43 H 10.701590 5.142278 2.792773 4.526426 7.271868 36 37 38 39 40 36 H 0.000000 37 H 5.559938 0.000000 38 H 6.633770 2.224030 0.000000 39 H 8.348751 4.675255 2.455033 0.000000 40 H 6.550443 6.340291 4.963051 4.307129 0.000000 41 H 4.117735 4.805077 4.304102 4.962847 2.481657 42 H 2.702889 7.112833 8.518020 10.425396 8.903298 43 H 3.318069 6.060842 7.687186 9.793989 9.032182 41 42 43 41 H 0.000000 42 H 6.540841 0.000000 43 H 6.661957 1.782518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102958 0.0577499 0.0546041 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1293997716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000211 -0.000121 0.000075 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2685 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3376 2703. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 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 -0.000000656 -0.000001546 -0.000003297 2 9 -0.000000098 0.000000941 0.000001221 3 9 0.000002207 0.000003213 0.000002611 4 8 -0.000003152 0.000000486 -0.000001113 5 1 0.000003298 0.000000795 0.000001029 6 7 0.000000159 0.000001971 0.000002884 7 7 0.000002491 0.000000122 0.000000531 8 7 -0.000003401 0.000001989 0.000002076 9 7 -0.000000984 -0.000000804 0.000000541 10 7 -0.000000236 -0.000000537 0.000000955 11 6 -0.000002676 -0.000000621 -0.000003386 12 6 0.000000965 -0.000002440 -0.000002181 13 6 0.000001893 -0.000000769 -0.000001977 14 6 0.000001977 -0.000001973 -0.000000654 15 6 -0.000000683 0.000003598 -0.000001282 16 6 -0.000000898 -0.000001270 0.000001297 17 6 -0.000001461 -0.000001584 -0.000001206 18 6 -0.000001694 0.000001320 -0.000000307 19 6 0.000001745 0.000000258 0.000000973 20 6 -0.000005173 -0.000003162 -0.000003082 21 6 -0.000001672 0.000002960 0.000003089 22 6 0.000000972 0.000000457 -0.000000917 23 6 0.000001583 -0.000000544 0.000004225 24 6 -0.000000167 -0.000000066 -0.000003367 25 6 0.000000279 -0.000001681 0.000000396 26 6 -0.000000029 -0.000000442 0.000001481 27 6 0.000000892 -0.000002372 -0.000000410 28 6 -0.000000843 0.000001124 0.000002517 29 6 0.000000669 -0.000000817 -0.000001195 30 6 0.000000709 0.000002089 0.000001369 31 6 0.000002943 -0.000001021 -0.000001845 32 1 -0.000000781 0.000000788 0.000000357 33 1 0.000000057 0.000000826 -0.000001310 34 1 0.000000575 0.000000754 0.000000161 35 1 0.000000111 -0.000000044 0.000000564 36 1 0.000000162 -0.000001194 -0.000000551 37 1 0.000000832 0.000000907 -0.000000328 38 1 0.000000153 0.000000628 0.000000159 39 1 0.000000765 0.000000016 -0.000000393 40 1 0.000000509 -0.000000844 0.000000180 41 1 0.000000166 -0.000000833 0.000000503 42 1 -0.000000848 -0.000001315 -0.000000035 43 1 -0.000000658 0.000000638 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005173 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004605 RMS 0.000000854 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= -1.16D-09 DEPred=-1.12D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.68D-04 DXMaxT set to 7.67D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00217 0.00282 0.00714 0.00933 0.01079 Eigenvalues --- 0.01266 0.01460 0.01493 0.01623 0.01732 Eigenvalues --- 0.01756 0.01786 0.01945 0.02012 0.02018 Eigenvalues --- 0.02052 0.02084 0.02090 0.02102 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02165 0.02200 Eigenvalues --- 0.02231 0.02243 0.02263 0.02318 0.02400 Eigenvalues --- 0.02445 0.02448 0.02943 0.03471 0.04462 Eigenvalues --- 0.05224 0.05503 0.06296 0.06734 0.07783 Eigenvalues --- 0.07959 0.08048 0.09528 0.12813 0.13748 Eigenvalues --- 0.15639 0.15882 0.15942 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16060 0.16098 Eigenvalues --- 0.16554 0.17647 0.20394 0.21245 0.22040 Eigenvalues --- 0.22591 0.22961 0.23338 0.23601 0.23829 Eigenvalues --- 0.23933 0.24063 0.24464 0.24921 0.24957 Eigenvalues --- 0.25020 0.25064 0.25307 0.25781 0.25926 Eigenvalues --- 0.26288 0.27273 0.31080 0.33220 0.33895 Eigenvalues --- 0.34421 0.34676 0.35005 0.35067 0.35298 Eigenvalues --- 0.35370 0.35394 0.35499 0.35572 0.35731 Eigenvalues --- 0.35896 0.36064 0.36392 0.37935 0.38565 Eigenvalues --- 0.38850 0.39555 0.40865 0.41193 0.41885 Eigenvalues --- 0.42987 0.43463 0.44059 0.44787 0.45058 Eigenvalues --- 0.45724 0.45857 0.46077 0.46580 0.48149 Eigenvalues --- 0.48650 0.49769 0.50619 0.50775 0.51603 Eigenvalues --- 0.52362 0.53083 0.54453 0.54939 0.58429 Eigenvalues --- 0.60160 0.64606 1.25744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.95892888D-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= 2.17246687D-03 Quartic linear search produced a step of -0.04027. Iteration 1 RMS(Cart)= 0.00010692 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 3.38917 0.00000 0.00000 -0.00001 -0.00000 3.38916 R2 3.22373 0.00000 -0.00000 0.00001 0.00001 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59599 0.00000 0.00000 -0.00001 -0.00001 2.59598 R5 1.83072 -0.00000 -0.00000 0.00000 0.00000 1.83072 R6 2.68629 -0.00000 0.00000 -0.00002 -0.00001 2.68627 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49830 -0.00000 -0.00000 0.00000 0.00000 2.49830 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R12 2.73637 -0.00000 -0.00000 0.00000 0.00000 2.73637 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54869 -0.00000 -0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R17 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.97891 0.00000 -0.00000 0.00003 0.00003 2.97894 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80278 R23 2.64835 -0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 0.00001 0.00000 2.62054 R32 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78985 0.00000 0.00000 0.00000 0.00000 2.78985 R36 2.65538 0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65623 0.00000 0.00000 0.00000 0.00000 2.65623 R38 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70820 -0.00000 -0.00000 -0.00000 -0.00000 2.70820 R44 2.62349 -0.00000 -0.00000 -0.00000 -0.00000 2.62349 R45 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 0.00000 0.00000 1.54964 A2 1.90049 -0.00000 -0.00000 0.00000 0.00000 1.90049 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 -0.00000 0.00000 0.00000 2.10906 A7 2.26287 0.00000 0.00000 -0.00000 -0.00000 2.26287 A8 1.96625 0.00000 0.00000 0.00000 0.00000 1.96625 A9 2.01304 -0.00000 -0.00000 -0.00000 -0.00000 2.01304 A10 2.14931 0.00000 0.00000 0.00000 0.00000 2.14931 A11 2.12081 -0.00000 -0.00000 0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00001 -0.00000 2.21353 A14 2.14147 0.00000 -0.00000 0.00001 0.00001 2.14148 A15 1.97282 0.00000 -0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 -0.00000 1.87446 A17 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A18 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A21 1.83188 -0.00000 -0.00000 0.00000 0.00000 1.83188 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 -0.00000 0.00001 0.00001 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93928 0.00000 -0.00000 0.00001 0.00001 1.93929 A26 1.86267 -0.00000 0.00000 -0.00002 -0.00002 1.86265 A27 2.09780 -0.00000 0.00000 -0.00001 -0.00001 2.09779 A28 2.11894 0.00000 0.00000 0.00001 0.00001 2.11895 A29 2.06507 0.00000 -0.00000 0.00001 0.00001 2.06508 A30 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13104 -0.00000 -0.00000 0.00000 0.00000 2.13104 A32 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 A33 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 -0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 -0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 -0.00000 0.00001 0.00001 2.12825 A40 2.06430 0.00000 -0.00000 0.00001 0.00001 2.06431 A41 2.10576 -0.00000 -0.00000 0.00000 0.00000 2.10576 A42 2.11218 0.00000 0.00000 -0.00001 -0.00001 2.11217 A43 2.23968 -0.00000 -0.00000 0.00000 -0.00000 2.23968 A44 2.03740 0.00000 -0.00000 0.00000 0.00000 2.03740 A45 2.00609 0.00000 0.00000 -0.00000 -0.00000 2.00609 A46 1.95942 -0.00000 -0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09986 A51 2.23397 -0.00000 -0.00000 0.00000 0.00000 2.23397 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19050 -0.00000 -0.00000 0.00000 0.00000 2.19050 A55 2.12445 0.00000 0.00000 0.00000 0.00000 2.12446 A56 2.08405 -0.00000 -0.00000 0.00000 0.00000 2.08405 A57 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A58 2.10851 0.00000 -0.00000 0.00000 0.00000 2.10851 A59 2.10492 -0.00000 0.00000 -0.00000 -0.00000 2.10492 A60 2.06975 -0.00000 0.00000 -0.00000 -0.00000 2.06975 A61 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A64 2.09021 -0.00000 -0.00000 -0.00000 -0.00000 2.09021 A65 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 -0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10767 0.00000 0.00000 0.00000 0.00000 2.10767 A71 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 A74 3.14145 -0.00000 -0.00000 -0.00002 -0.00002 3.14143 D1 -0.00501 -0.00000 -0.00000 -0.00003 -0.00003 -0.00504 D2 3.09129 -0.00000 -0.00000 -0.00003 -0.00003 3.09126 D3 -0.00150 0.00000 0.00000 0.00003 0.00003 -0.00147 D4 3.13273 0.00000 -0.00000 0.00003 0.00003 3.13276 D5 -2.91799 -0.00000 -0.00000 -0.00001 -0.00002 -2.91800 D6 -0.82532 -0.00000 -0.00000 -0.00002 -0.00002 -0.82534 D7 1.25970 -0.00000 -0.00000 -0.00004 -0.00004 1.25966 D8 0.00276 0.00000 0.00000 0.00004 0.00004 0.00281 D9 3.13735 -0.00000 -0.00000 -0.00001 -0.00001 3.13734 D10 -0.00461 -0.00000 -0.00000 -0.00001 -0.00001 -0.00462 D11 3.13427 -0.00000 -0.00000 -0.00001 -0.00001 3.13425 D12 -0.00308 0.00000 0.00000 0.00004 0.00004 -0.00304 D13 -3.11936 0.00000 0.00000 0.00003 0.00004 -3.11932 D14 0.00018 -0.00000 -0.00000 -0.00005 -0.00005 0.00013 D15 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D16 0.00511 -0.00000 -0.00000 -0.00002 -0.00002 0.00509 D17 -3.13389 -0.00000 -0.00000 -0.00002 -0.00002 -3.13391 D18 3.11847 -0.00000 0.00000 -0.00001 -0.00001 3.11846 D19 -0.02053 -0.00000 0.00000 -0.00001 -0.00001 -0.02055 D20 1.79970 -0.00000 0.00000 -0.00002 -0.00002 1.79968 D21 -0.31515 0.00000 0.00000 -0.00002 -0.00002 -0.31517 D22 -2.39010 0.00000 0.00000 -0.00002 -0.00002 -2.39012 D23 -1.31090 -0.00000 -0.00000 -0.00003 -0.00003 -1.31092 D24 2.85744 -0.00000 0.00000 -0.00003 -0.00003 2.85742 D25 0.78249 -0.00000 0.00000 -0.00003 -0.00003 0.78247 D26 0.01041 0.00000 0.00000 0.00001 0.00001 0.01042 D27 -3.08774 0.00000 0.00000 0.00002 0.00002 -3.08772 D28 -0.01187 0.00000 -0.00000 0.00001 0.00001 -0.01186 D29 3.13929 -0.00000 -0.00000 -0.00001 -0.00001 3.13929 D30 1.12418 0.00000 0.00000 0.00002 0.00002 1.12420 D31 -0.97737 0.00000 0.00000 0.00002 0.00003 -0.97734 D32 -3.04398 0.00000 0.00000 0.00004 0.00004 -3.04394 D33 -3.06733 0.00000 0.00000 0.00002 0.00002 -3.06731 D34 1.11431 0.00000 0.00000 0.00002 0.00003 1.11434 D35 -0.95230 -0.00000 0.00000 0.00004 0.00004 -0.95226 D36 -0.98456 -0.00000 0.00000 0.00002 0.00002 -0.98454 D37 -3.08611 -0.00000 0.00000 0.00002 0.00003 -3.08608 D38 1.13047 -0.00000 0.00000 0.00004 0.00004 1.13050 D39 -0.05038 0.00000 -0.00000 0.00002 0.00002 -0.05036 D40 -3.13485 -0.00000 -0.00000 0.00001 0.00001 -3.13485 D41 1.98194 -0.00000 -0.00000 0.00002 0.00002 1.98196 D42 -1.10253 -0.00000 -0.00000 0.00001 0.00001 -1.10253 D43 -2.18863 0.00000 -0.00000 0.00002 0.00002 -2.18861 D44 1.01008 0.00000 -0.00000 0.00001 0.00001 1.01009 D45 0.12418 0.00000 0.00000 -0.00004 -0.00004 0.12414 D46 -3.01035 0.00000 0.00000 -0.00003 -0.00002 -3.01038 D47 -1.91770 0.00000 0.00001 -0.00006 -0.00006 -1.91776 D48 1.23095 0.00000 0.00000 -0.00004 -0.00004 1.23091 D49 2.25734 -0.00000 0.00000 -0.00006 -0.00005 2.25729 D50 -0.87719 -0.00000 0.00000 -0.00004 -0.00003 -0.87722 D51 -3.10700 0.00000 0.00000 0.00000 0.00000 -3.10699 D52 -0.03165 -0.00000 0.00000 -0.00002 -0.00002 -0.03166 D53 -0.02078 0.00000 -0.00000 0.00001 0.00001 -0.02077 D54 3.05457 -0.00000 0.00000 -0.00001 -0.00001 3.05457 D55 0.05746 -0.00000 -0.00000 -0.00000 -0.00000 0.05746 D56 -3.13064 -0.00000 -0.00000 -0.00000 -0.00001 -3.13064 D57 -3.02805 -0.00000 0.00000 -0.00001 -0.00001 -3.02806 D58 0.06704 -0.00000 -0.00000 -0.00001 -0.00001 0.06702 D59 -3.13532 0.00000 -0.00000 -0.00000 -0.00000 -3.13532 D60 -0.05615 0.00000 0.00000 -0.00000 -0.00000 -0.05615 D61 0.07011 0.00000 -0.00000 0.00002 0.00002 0.07012 D62 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13389 D63 -3.11904 -0.00000 0.00000 -0.00001 -0.00001 -3.11905 D64 0.08944 -0.00000 -0.00000 -0.00000 -0.00000 0.08944 D65 0.08573 -0.00000 -0.00000 -0.00000 -0.00000 0.08572 D66 -2.98898 -0.00000 -0.00000 0.00000 0.00000 -2.98898 D67 -0.03890 -0.00000 -0.00000 0.00000 0.00000 -0.03890 D68 3.03265 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05697 0.00000 0.00000 0.00001 0.00001 3.05698 D70 -0.03701 0.00000 0.00000 0.00001 0.00001 -0.03700 D71 0.06670 0.00000 -0.00000 0.00004 0.00004 0.06674 D72 -3.12435 0.00000 -0.00000 0.00004 0.00004 -3.12431 D73 -3.08185 0.00000 -0.00000 0.00002 0.00002 -3.08183 D74 0.01029 0.00000 -0.00000 0.00002 0.00002 0.01031 D75 0.00787 -0.00000 -0.00000 -0.00003 -0.00003 0.00783 D76 3.13927 -0.00000 -0.00000 -0.00001 -0.00001 3.13925 D77 -3.12566 -0.00000 0.00000 -0.00003 -0.00003 -3.12569 D78 0.00574 0.00000 0.00000 -0.00001 -0.00001 0.00573 D79 -3.08105 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-0.00000 0.00001 0.00001 3.13864 D98 -0.00201 0.00000 -0.00000 0.00001 0.00000 -0.00201 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000610 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-5.998542D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176779 5.322840 7.730693 2 9 0 -0.341218 7.440421 1.383473 3 9 0 2.915968 10.185380 4.810387 4 8 0 2.685741 5.923655 5.016303 5 1 0 1.734546 5.741457 4.992729 6 7 0 5.232702 6.059635 1.634790 7 7 0 4.966973 8.136806 2.516462 8 7 0 4.760973 7.180552 3.466566 9 7 0 1.865907 7.708028 8.759976 10 7 0 -0.068970 9.176307 15.990333 11 6 0 5.244842 7.411438 1.444634 12 6 0 4.921401 5.954029 2.915310 13 6 0 4.395621 7.544937 4.819532 14 6 0 2.882951 7.327449 5.122027 15 6 0 1.989121 8.115208 4.089800 16 6 0 1.184031 7.418272 3.178667 17 6 0 0.434482 8.130504 2.248671 18 6 0 0.408612 9.531201 2.237548 19 6 0 1.238383 10.186736 3.120918 20 6 0 2.026039 9.511125 4.010038 21 6 0 2.528870 7.836938 6.469185 22 6 0 2.184843 7.111510 7.599855 23 6 0 1.744413 5.481123 9.373313 24 6 0 1.627977 6.824114 9.750488 25 6 0 1.265892 7.308163 11.097386 26 6 0 1.079942 6.425200 12.174556 27 6 0 0.736700 6.901048 13.433137 28 6 0 0.573029 8.281282 13.638881 29 6 0 0.759046 9.172963 12.568730 30 6 0 1.101843 8.687240 11.314173 31 6 0 0.218788 8.776000 14.936413 32 1 0 5.470375 7.872577 0.493077 33 1 0 4.800018 5.040893 3.478690 34 1 0 1.170323 6.336781 3.133216 35 1 0 -0.299611 10.042185 1.588354 36 1 0 2.529310 8.912959 6.599153 37 1 0 1.589028 4.603007 9.983395 38 1 0 1.206949 5.356535 12.040693 39 1 0 0.596025 6.212755 14.258990 40 1 0 0.633337 10.238245 12.727522 41 1 0 1.246374 9.369526 10.485173 42 1 0 4.649711 8.593855 4.953694 43 1 0 4.966933 6.935117 5.524067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149242 0.000000 3 F 5.720042 5.466973 0.000000 4 O 2.826293 4.965936 4.272903 0.000000 5 H 2.804863 4.496888 4.601897 0.968775 0.000000 6 N 6.858685 5.747897 5.698547 4.235580 4.859433 7 N 6.549182 5.472249 3.696669 4.043669 4.724212 8 N 5.320895 5.517170 3.773445 2.878900 3.682313 9 N 2.616331 7.704272 4.779033 4.227434 4.251683 10 N 9.386919 14.712164 11.615476 11.772744 11.661825 11 C 7.299985 5.586470 4.944360 4.638892 5.263078 12 C 5.578464 5.679001 5.051476 3.068105 3.810105 13 C 4.282035 5.852784 3.026780 2.364521 3.219294 14 C 3.364858 4.938098 2.875062 1.421515 1.962376 15 C 4.592236 3.634559 2.379896 2.479232 2.552407 16 C 5.108554 2.355758 3.649521 2.804625 2.530928 17 C 6.400869 1.351478 4.116148 4.195013 3.863620 18 C 7.142224 2.379716 3.651614 5.091285 4.869423 19 C 6.766689 3.613323 2.380881 4.884791 4.848748 20 C 5.604259 4.097630 1.373736 3.783876 3.906539 21 C 2.834794 5.853127 2.901144 2.407514 2.683638 22 C 1.793467 6.718078 4.214778 2.887324 2.979416 23 C 1.705929 8.486828 6.657542 4.479449 4.388324 24 C 2.575768 8.617686 6.112416 4.933781 4.880551 25 C 4.013209 9.846847 7.108269 6.396280 6.319892 26 C 4.708097 10.931507 8.470002 7.353280 7.243939 27 C 6.089535 12.109799 9.480921 8.694662 8.577927 28 C 6.799344 12.318195 9.330448 9.185358 9.086021 29 C 6.343502 11.371994 8.115984 8.444483 8.373925 30 C 5.031501 10.112161 6.916264 7.057570 7.002757 31 C 8.226813 13.630098 10.573436 10.612743 10.506323 32 H 8.350569 5.895267 5.523877 5.657920 6.224545 33 H 5.004038 6.048139 5.638156 2.759292 3.490018 34 H 4.814335 2.562105 4.546635 2.452179 2.032374 35 H 8.132223 2.610150 4.554333 6.133959 5.850114 36 H 3.780689 6.132832 2.228956 3.386122 3.642894 37 H 2.436859 9.259343 7.725521 5.255368 5.120937 38 H 4.417897 10.968853 8.860915 7.200729 7.078158 39 H 6.775647 12.967826 10.509043 9.480387 9.347831 40 H 7.177167 11.724548 8.239796 9.071435 9.014476 41 H 4.982818 9.438370 5.971295 6.622260 6.600616 42 H 4.952439 6.243898 2.357828 3.315277 4.078711 43 H 3.905584 6.751023 3.908965 2.546510 3.486469 6 7 8 9 10 6 N 0.000000 7 N 2.272135 0.000000 8 N 2.198724 1.363654 0.000000 9 N 8.051136 6.984406 6.056388 0.000000 10 N 15.617394 14.421736 13.570414 7.627427 0.000000 11 C 1.365166 1.323701 2.091804 8.063461 15.586171 12 C 1.322042 2.219385 1.354245 6.824418 14.361166 13 C 3.612397 2.445585 1.448025 4.685419 12.140046 14 C 4.391982 3.433245 2.507807 3.796564 11.412808 15 C 4.557770 3.368005 2.990847 4.689512 12.123711 16 C 4.541056 3.907103 3.596375 5.630269 12.992286 17 C 5.261964 4.540399 4.593930 6.680161 13.790592 18 C 5.973854 4.775017 5.096967 6.927463 13.765651 19 C 5.932632 4.297669 4.643840 6.191668 12.975052 20 C 5.276104 3.573320 3.634116 5.083179 12.166702 21 C 5.817292 4.653846 3.798532 2.388276 9.959666 22 C 6.780700 5.884926 4.870862 1.342920 8.929904 23 C 8.508089 8.028321 6.846704 2.313017 7.792798 24 C 8.913082 8.074848 7.030675 1.348713 6.880996 25 C 10.336108 9.381732 8.394122 2.446097 5.404882 26 C 11.334273 10.550705 9.484179 3.731319 4.842390 27 C 12.653972 11.772684 10.751997 4.874911 3.516413 28 C 13.067000 11.959758 11.055609 5.079751 2.596644 29 C 12.217097 10.946614 10.140735 4.228212 3.520368 30 C 10.847063 9.625067 8.788873 2.840171 4.845251 31 C 14.472428 13.311987 12.439224 6.480890 1.163528 32 H 2.155633 2.101742 3.134292 9.020027 16.509058 33 H 2.150586 3.246295 2.140050 6.604135 14.048128 34 H 4.338780 4.246766 3.703490 5.833060 13.225136 35 H 6.816843 5.677038 6.109512 7.846651 14.429828 36 H 6.332037 4.817985 4.218372 2.561468 9.747547 37 H 9.224822 8.924872 7.692467 3.348817 7.729640 38 H 11.179618 10.610309 9.459058 4.089847 5.640770 39 H 13.449633 12.676518 11.608610 5.838458 3.496056 40 H 12.714702 11.289915 10.590192 4.864426 3.502411 41 H 10.255509 8.880473 8.148918 2.474004 5.663413 42 H 4.216310 2.499929 2.054593 4.798129 12.017180 43 H 3.995445 3.238787 2.082299 4.548061 11.829031 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482662 2.536433 0.000000 14 C 4.371361 3.303204 1.557875 0.000000 15 C 4.253458 3.827321 2.578558 1.576385 0.000000 16 C 4.415552 4.022599 3.608711 2.582872 1.401447 17 C 4.929816 5.031291 4.758449 3.859542 2.409749 18 C 5.339590 5.798343 5.148605 4.393074 2.816715 19 C 5.154019 5.614508 4.453374 3.858051 2.406983 20 C 4.620679 4.715346 3.183724 2.596009 1.398682 21 C 5.727448 4.679698 2.508262 1.483168 2.455654 22 C 6.880428 5.547384 3.578490 2.583334 3.655982 23 C 8.879362 7.212676 5.659076 4.772695 5.908790 24 C 9.078208 7.636972 5.700330 4.821924 5.817279 25 C 10.441184 9.063266 7.018740 6.190328 7.090885 26 C 11.552068 10.035559 8.145177 7.335057 8.309394 27 C 12.818270 11.359280 9.380644 8.594344 9.504772 28 C 13.087480 11.803365 9.640297 8.875942 9.654940 29 C 12.123153 10.994328 8.713507 7.960545 8.632739 30 C 10.779606 9.622908 7.371173 6.585139 7.301100 31 C 14.462066 13.213062 11.014206 10.272207 11.009984 32 H 1.081192 3.138377 4.469973 5.330957 5.011428 33 H 3.155113 1.079791 2.869081 3.406470 4.210227 34 H 4.539592 3.776846 3.834821 2.805331 2.179056 35 H 6.138603 6.762603 6.222698 5.475887 3.899842 36 H 6.016456 5.296043 2.919187 2.195634 2.687949 37 H 9.703747 7.930183 6.572473 5.720990 6.872416 38 H 11.524048 9.870500 8.191574 7.386571 8.452146 39 H 13.684153 12.143100 10.262309 9.484548 10.438988 40 H 12.512409 11.533495 9.162150 8.448494 8.997538 41 H 10.077360 9.081534 6.733971 5.967562 6.559404 42 H 3.750439 3.346267 1.087562 2.180267 2.837984 43 H 4.116539 2.787511 1.092999 2.158365 3.509573 16 17 18 19 20 16 C 0.000000 17 C 1.390679 0.000000 18 C 2.439559 1.400980 0.000000 19 C 2.769599 2.373849 1.377893 0.000000 20 C 2.404203 2.746194 2.399624 1.366523 0.000000 21 C 3.579299 4.720738 5.027203 4.289265 3.017141 22 C 4.543417 5.721650 6.145262 5.514859 4.320898 23 C 6.514615 7.713342 8.313040 7.841638 6.714532 24 C 6.613543 7.707680 8.078332 7.443803 6.350688 25 C 7.919908 8.925650 9.174615 8.480034 7.460654 26 C 9.051136 10.091971 10.432740 9.805234 8.779373 27 C 10.277246 11.255894 11.505067 10.834633 9.862540 28 C 10.513525 11.392050 11.470821 10.709855 9.815211 29 C 9.562052 10.377652 10.343330 9.514129 8.658570 30 C 8.234288 9.107066 9.142099 8.330460 7.408327 31 C 11.875173 12.705982 12.722718 11.943018 11.099200 32 H 5.078536 5.339368 5.604966 5.492780 5.188189 33 H 4.337892 5.487854 6.402167 6.268408 5.287747 34 H 1.082533 2.131038 3.403931 3.850576 3.402577 35 H 3.408109 2.151613 1.088181 2.176023 3.399299 36 H 3.967820 4.891547 4.889089 3.922642 2.704552 37 H 7.375234 8.579170 9.256276 8.854071 7.743488 38 H 9.098725 10.206630 10.684888 10.143678 9.078708 39 H 11.161209 12.163536 12.472461 11.843217 10.861178 40 H 9.971768 10.690576 10.516177 9.625776 8.857926 41 H 7.562824 8.368650 8.291641 7.409463 6.523442 42 H 4.067389 5.029910 5.122791 4.187301 2.935222 43 H 4.477129 5.718415 6.190246 5.500021 4.192488 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820889 2.448937 0.000000 24 C 3.550263 2.240071 1.399801 0.000000 25 C 4.826485 3.621583 2.557241 1.476327 0.000000 26 C 6.053401 4.756019 3.029813 2.517058 1.405168 27 C 7.251510 6.014033 4.417447 3.789749 2.429304 28 C 7.444952 6.358942 5.235275 4.284373 2.808241 29 C 6.490123 5.565268 4.981096 3.770228 2.428832 30 C 5.121849 4.177556 3.802502 2.488607 1.405618 31 C 8.826793 7.775666 6.643179 5.717473 4.241356 32 H 6.660900 7.866399 9.922723 10.077845 11.421366 33 H 4.681777 5.301942 6.654104 7.251011 8.699142 34 H 3.901898 4.645462 6.324597 6.650957 8.023759 35 H 6.056891 7.134390 9.251319 8.982873 10.017353 36 H 1.083842 2.089325 4.482133 3.886719 4.940212 37 H 4.867370 3.511246 1.080479 2.233625 2.943342 38 H 6.240319 4.874142 2.723841 2.752471 2.168445 39 H 8.188707 6.904794 5.071875 4.665327 3.412386 40 H 6.966068 6.202952 5.925826 4.637707 3.412162 41 H 4.485731 3.782118 4.074794 2.676658 2.150442 42 H 2.714333 3.908336 6.137010 5.939031 7.130791 43 H 2.765986 3.475634 5.226416 5.387353 6.700653 26 27 28 29 30 26 C 0.000000 27 C 1.388622 0.000000 28 C 2.417902 1.405050 0.000000 29 C 2.794378 2.430905 1.405319 0.000000 30 C 2.420240 2.795321 2.418411 1.388290 0.000000 31 C 3.727694 2.458357 1.433116 2.460769 3.729382 32 H 12.562952 13.812918 14.034358 13.027241 11.698028 33 H 9.558941 10.911541 11.471575 10.771828 9.400379 34 H 9.042224 10.324475 10.700787 9.861136 8.512192 35 H 11.271798 12.297950 12.209729 11.065485 9.919250 36 H 6.274929 7.346058 7.333745 6.231956 4.931534 37 H 2.894951 4.231804 5.284368 5.315762 4.323110 38 H 1.084479 2.132030 3.392669 3.878732 3.410641 39 H 2.150388 1.084237 2.159599 3.412680 3.879545 40 H 3.878729 3.412545 2.159610 1.084363 2.150039 41 H 3.398642 3.878613 3.403460 2.148799 1.083349 42 H 8.341892 9.490954 9.599454 8.570963 7.283666 43 H 7.719956 8.969359 9.325704 8.505383 7.178731 31 32 33 34 35 31 C 0.000000 32 H 15.394976 0.000000 33 H 12.892560 4.169137 0.000000 34 H 12.090106 5.274414 3.869543 0.000000 35 H 13.417997 6.260956 7.388675 4.275199 0.000000 36 H 8.652582 6.856852 5.466836 4.527280 5.863963 37 H 6.619956 10.762021 7.267282 7.078576 10.179801 38 H 4.588507 12.564024 9.290730 8.961326 11.553200 39 H 2.677954 14.697437 11.630205 11.141276 13.266941 40 H 2.681270 13.366935 11.398008 10.371137 11.179888 41 H 4.606707 10.951028 8.969740 7.953276 9.055161 42 H 10.923413 4.592476 3.849904 4.529312 6.157838 43 H 10.701681 5.142290 2.792760 4.526413 7.271877 36 37 38 39 40 36 H 0.000000 37 H 5.559939 0.000000 38 H 6.633788 2.224019 0.000000 39 H 8.348759 4.675259 2.455031 0.000000 40 H 6.550420 6.340306 4.963049 4.307129 0.000000 41 H 4.117709 4.805090 4.304102 4.962847 2.481656 42 H 2.702862 7.112844 8.518123 10.425475 8.903240 43 H 3.318083 6.060907 7.687380 9.794157 9.032191 41 42 43 41 H 0.000000 42 H 6.540767 0.000000 43 H 6.661942 1.782517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102957 0.0577499 0.0546044 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1297431622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000116 -0.000069 0.000041 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2047 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2616 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 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 0.000001423 -0.000002307 -0.000001232 2 9 0.000000224 0.000000917 0.000001317 3 9 0.000003149 0.000002655 0.000003110 4 8 -0.000004198 -0.000002772 -0.000001033 5 1 0.000003995 0.000000776 0.000000694 6 7 -0.000003912 0.000000504 0.000001952 7 7 -0.000004719 0.000000604 -0.000001484 8 7 -0.000000343 0.000001220 0.000003175 9 7 -0.000000563 -0.000000976 0.000001401 10 7 0.000000288 -0.000000356 0.000001247 11 6 0.000004713 0.000000262 -0.000000084 12 6 0.000000840 -0.000001874 -0.000003706 13 6 0.000001791 -0.000000484 -0.000001697 14 6 0.000001222 0.000002626 -0.000003059 15 6 0.000000913 0.000000695 0.000001567 16 6 -0.000000468 0.000000141 0.000000233 17 6 -0.000001799 -0.000001930 -0.000001625 18 6 -0.000001820 0.000001012 -0.000000084 19 6 0.000002308 0.000000894 0.000001626 20 6 -0.000006394 -0.000003117 -0.000004513 21 6 -0.000001642 0.000001691 0.000003506 22 6 -0.000000007 0.000001392 -0.000001425 23 6 -0.000000667 -0.000000311 0.000002054 24 6 0.000001540 0.000000736 -0.000002860 25 6 0.000000467 -0.000001896 0.000000815 26 6 0.000000239 -0.000000455 0.000000076 27 6 0.000000826 -0.000002082 0.000000042 28 6 -0.000000253 0.000000885 0.000002398 29 6 0.000000690 -0.000000205 -0.000001226 30 6 0.000000575 0.000001287 0.000001009 31 6 0.000001775 -0.000001216 -0.000001956 32 1 -0.000000887 0.000000737 0.000000353 33 1 -0.000000150 0.000000732 -0.000000637 34 1 0.000000269 0.000000705 0.000000317 35 1 -0.000000113 -0.000000071 0.000000501 36 1 -0.000000149 -0.000000597 -0.000000633 37 1 0.000000584 0.000000770 -0.000000426 38 1 0.000000120 0.000000498 0.000000225 39 1 0.000000781 -0.000000043 -0.000000411 40 1 0.000000530 -0.000000799 0.000000219 41 1 0.000000189 -0.000000653 0.000000445 42 1 -0.000000412 -0.000000394 -0.000000033 43 1 -0.000000958 0.000000798 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005233 RMS 0.000000789 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= -5.51D-10 DEPred=-6.00D-10 R= 9.18D-01 Trust test= 9.18D-01 RLast= 3.65D-04 DXMaxT set to 7.67D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00269 0.00567 0.00941 0.01080 Eigenvalues --- 0.01275 0.01466 0.01502 0.01620 0.01732 Eigenvalues --- 0.01758 0.01781 0.01946 0.02011 0.02018 Eigenvalues --- 0.02040 0.02077 0.02084 0.02091 0.02127 Eigenvalues --- 0.02130 0.02147 0.02159 0.02165 0.02201 Eigenvalues --- 0.02234 0.02257 0.02279 0.02337 0.02441 Eigenvalues --- 0.02444 0.02470 0.03466 0.04199 0.04648 Eigenvalues --- 0.05503 0.05995 0.06268 0.07039 0.07790 Eigenvalues --- 0.07961 0.08098 0.09522 0.12817 0.14206 Eigenvalues --- 0.15629 0.15813 0.15968 0.15984 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16063 0.16164 Eigenvalues --- 0.16627 0.17629 0.20210 0.22028 0.22578 Eigenvalues --- 0.22700 0.22989 0.23270 0.23601 0.23868 Eigenvalues --- 0.23984 0.24066 0.24559 0.24899 0.24979 Eigenvalues --- 0.25021 0.25165 0.25225 0.25782 0.25992 Eigenvalues --- 0.26252 0.27490 0.31190 0.33023 0.33974 Eigenvalues --- 0.34405 0.34656 0.35016 0.35067 0.35307 Eigenvalues --- 0.35370 0.35395 0.35510 0.35571 0.35731 Eigenvalues --- 0.35903 0.36128 0.36468 0.37157 0.38574 Eigenvalues --- 0.39168 0.39633 0.40685 0.41231 0.41895 Eigenvalues --- 0.43109 0.43647 0.44058 0.44820 0.44977 Eigenvalues --- 0.45546 0.46024 0.46083 0.46787 0.48185 Eigenvalues --- 0.48516 0.49892 0.50481 0.50716 0.51249 Eigenvalues --- 0.52410 0.53149 0.54557 0.54936 0.58903 Eigenvalues --- 0.61433 0.64750 1.25893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.01268386D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62642885D-03 Quartic linear search produced a step of -0.10487. Iteration 1 RMS(Cart)= 0.00010521 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 3.38916 0.00000 0.00000 0.00000 0.00000 3.38916 R2 3.22374 0.00000 -0.00000 0.00001 0.00001 3.22375 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59598 0.00001 0.00000 0.00000 0.00000 2.59599 R5 1.83072 -0.00000 -0.00000 -0.00000 -0.00000 1.83072 R6 2.68627 0.00000 0.00000 -0.00001 -0.00001 2.68627 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49830 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R12 2.73637 -0.00000 -0.00000 -0.00000 -0.00000 2.73637 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94395 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97894 -0.00000 -0.00000 0.00002 0.00002 2.97895 R22 2.80278 0.00000 0.00000 0.00000 0.00000 2.80278 R23 2.64835 -0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78985 0.00000 -0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65623 0.00000 -0.00000 0.00000 0.00000 2.65623 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70820 -0.00000 0.00000 -0.00000 -0.00000 2.70820 R44 2.62349 -0.00000 0.00000 -0.00000 -0.00000 2.62349 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90049 0.00000 -0.00000 0.00000 0.00000 1.90049 A3 1.78862 0.00000 -0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 -0.00000 -0.00000 -0.00000 2.10906 A7 2.26287 0.00000 0.00000 0.00000 0.00000 2.26287 A8 1.96625 0.00000 -0.00000 0.00000 0.00000 1.96625 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14931 0.00000 -0.00000 0.00000 0.00000 2.14931 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 -0.00000 0.00001 0.00001 2.14148 A15 1.97282 -0.00000 -0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 -0.00000 0.00000 0.00000 1.91397 A21 1.83188 -0.00000 -0.00000 0.00000 0.00000 1.83188 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94564 A23 1.95375 -0.00000 -0.00000 0.00001 0.00001 1.95376 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93929 0.00000 -0.00000 0.00001 0.00001 1.93930 A26 1.86265 -0.00000 0.00000 -0.00002 -0.00001 1.86264 A27 2.09779 -0.00000 0.00000 -0.00001 -0.00001 2.09778 A28 2.11895 0.00000 -0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 -0.00000 0.00001 0.00001 2.06509 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13104 -0.00000 -0.00000 -0.00000 -0.00000 2.13104 A32 2.06775 0.00000 -0.00000 0.00000 0.00000 2.06775 A33 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 -0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12825 -0.00000 -0.00000 0.00000 0.00000 2.12825 A40 2.06431 -0.00000 -0.00000 0.00000 0.00000 2.06431 A41 2.10576 -0.00000 -0.00000 -0.00000 -0.00000 2.10576 A42 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A43 2.23968 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 -0.00000 -0.00000 -0.00000 2.03740 A45 2.00609 0.00000 0.00000 0.00000 0.00000 2.00609 A46 1.95942 -0.00000 -0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 -0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A51 2.23397 -0.00000 -0.00000 0.00000 0.00000 2.23397 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19050 -0.00000 -0.00000 0.00000 0.00000 2.19050 A55 2.12446 0.00000 -0.00000 0.00000 0.00000 2.12446 A56 2.08405 -0.00000 -0.00000 -0.00000 -0.00000 2.08405 A57 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A58 2.10851 0.00000 -0.00000 0.00000 0.00000 2.10851 A59 2.10492 0.00000 0.00000 0.00000 0.00000 2.10492 A60 2.06975 -0.00000 0.00000 -0.00000 -0.00000 2.06974 A61 2.09224 -0.00000 0.00000 0.00000 0.00000 2.09224 A62 2.10006 0.00000 -0.00000 0.00000 0.00000 2.10006 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A65 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10767 0.00000 -0.00000 0.00000 0.00000 2.10767 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D1 -0.00504 0.00000 0.00000 0.00001 0.00001 -0.00503 D2 3.09126 0.00000 0.00000 -0.00000 -0.00000 3.09126 D3 -0.00147 -0.00000 -0.00000 -0.00001 -0.00001 -0.00148 D4 3.13276 -0.00000 -0.00000 0.00002 0.00001 3.13277 D5 -2.91800 -0.00000 0.00000 -0.00003 -0.00002 -2.91803 D6 -0.82534 -0.00000 0.00000 -0.00003 -0.00003 -0.82537 D7 1.25966 -0.00000 0.00000 -0.00004 -0.00004 1.25962 D8 0.00281 -0.00000 -0.00000 -0.00003 -0.00003 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00462 0.00000 0.00000 0.00001 0.00002 -0.00460 D11 3.13425 0.00000 0.00000 0.00001 0.00001 3.13427 D12 -0.00304 -0.00000 -0.00000 -0.00002 -0.00002 -0.00306 D13 -3.11932 -0.00000 -0.00000 -0.00001 -0.00002 -3.11934 D14 0.00013 0.00000 0.00001 0.00003 0.00003 0.00016 D15 -3.13453 0.00000 0.00000 -0.00000 0.00000 -3.13453 D16 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D18 3.11846 0.00000 0.00000 -0.00000 -0.00000 3.11846 D19 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D20 1.79968 -0.00000 0.00000 -0.00003 -0.00002 1.79965 D21 -0.31517 -0.00000 0.00000 -0.00002 -0.00002 -0.31519 D22 -2.39012 -0.00000 0.00000 -0.00003 -0.00003 -2.39014 D23 -1.31092 0.00000 0.00000 -0.00002 -0.00002 -1.31094 D24 2.85742 0.00000 0.00000 -0.00002 -0.00001 2.85740 D25 0.78247 -0.00000 0.00000 -0.00002 -0.00002 0.78245 D26 0.01042 -0.00000 -0.00000 -0.00001 -0.00001 0.01041 D27 -3.08772 -0.00000 -0.00000 0.00000 0.00000 -3.08772 D28 -0.01186 -0.00000 -0.00000 0.00001 0.00001 -0.01185 D29 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D30 1.12420 0.00000 -0.00000 0.00001 0.00001 1.12421 D31 -0.97734 0.00000 -0.00000 0.00002 0.00001 -0.97733 D32 -3.04394 -0.00000 -0.00000 0.00003 0.00003 -3.04392 D33 -3.06731 0.00000 -0.00000 0.00001 0.00001 -3.06730 D34 1.11434 0.00000 -0.00000 0.00002 0.00001 1.11435 D35 -0.95226 -0.00000 -0.00000 0.00003 0.00003 -0.95224 D36 -0.98454 -0.00000 -0.00000 0.00001 0.00001 -0.98453 D37 -3.08608 -0.00000 -0.00000 0.00002 0.00001 -3.08607 D38 1.13050 -0.00000 -0.00000 0.00003 0.00003 1.13053 D39 -0.05036 0.00000 -0.00000 0.00001 0.00001 -0.05035 D40 -3.13485 0.00000 -0.00000 0.00001 0.00001 -3.13483 D41 1.98196 -0.00000 -0.00000 0.00001 0.00001 1.98197 D42 -1.10253 -0.00000 -0.00000 0.00001 0.00001 -1.10251 D43 -2.18861 0.00000 -0.00000 0.00001 0.00001 -2.18860 D44 1.01009 0.00000 -0.00000 0.00002 0.00001 1.01010 D45 0.12414 0.00000 0.00000 -0.00002 -0.00002 0.12412 D46 -3.01038 -0.00000 0.00000 -0.00001 -0.00001 -3.01038 D47 -1.91776 0.00000 0.00001 -0.00003 -0.00003 -1.91779 D48 1.23091 0.00000 0.00000 -0.00002 -0.00002 1.23089 D49 2.25729 0.00000 0.00001 -0.00003 -0.00002 2.25727 D50 -0.87722 0.00000 0.00000 -0.00002 -0.00001 -0.87723 D51 -3.10699 0.00000 -0.00000 0.00001 0.00001 -3.10699 D52 -0.03166 0.00000 0.00000 -0.00001 -0.00001 -0.03167 D53 -0.02077 0.00000 -0.00000 0.00000 0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00001 -0.00001 3.05455 D55 0.05746 0.00000 0.00000 -0.00000 -0.00000 0.05746 D56 -3.13064 -0.00000 0.00000 -0.00002 -0.00002 -3.13066 D57 -3.02806 0.00000 0.00000 0.00000 0.00000 -3.02806 D58 0.06702 -0.00000 0.00000 -0.00002 -0.00001 0.06701 D59 -3.13532 0.00000 0.00000 0.00000 0.00000 -3.13532 D60 -0.05615 0.00000 0.00000 0.00000 0.00000 -0.05615 D61 0.07012 0.00000 -0.00000 0.00002 0.00002 0.07014 D62 -3.13389 0.00000 -0.00000 0.00002 0.00002 -3.13387 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11904 D64 0.08944 -0.00000 0.00000 -0.00000 -0.00000 0.08943 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98898 -0.00000 -0.00000 -0.00001 -0.00001 -2.98899 D67 -0.03890 -0.00000 -0.00000 -0.00001 -0.00001 -0.03891 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05698 0.00000 -0.00000 0.00000 0.00000 3.05698 D70 -0.03700 0.00000 -0.00000 0.00002 0.00002 -0.03698 D71 0.06674 0.00000 -0.00000 0.00004 0.00004 0.06678 D72 -3.12431 -0.00000 -0.00000 0.00003 0.00003 -3.12429 D73 -3.08183 0.00000 -0.00000 0.00003 0.00003 -3.08180 D74 0.01031 -0.00000 -0.00000 0.00002 0.00001 0.01032 D75 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D76 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D77 -3.12569 -0.00000 0.00000 -0.00002 -0.00002 -3.12571 D78 0.00573 -0.00000 0.00000 -0.00002 -0.00002 0.00571 D79 -3.08119 -0.00000 0.00001 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0.00001 3.13865 D98 -0.00201 0.00000 -0.00000 0.00001 0.00000 -0.00201 D99 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000647 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-4.132185D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176872 5.322826 7.730720 2 9 0 -0.341263 7.440350 1.383553 3 9 0 2.915969 10.185374 4.810376 4 8 0 2.685802 5.923642 5.016311 5 1 0 1.734611 5.741426 4.992779 6 7 0 5.232677 6.059709 1.634728 7 7 0 4.966911 8.136860 2.516434 8 7 0 4.760973 7.180588 3.466532 9 7 0 1.865927 7.708016 8.759979 10 7 0 -0.069036 9.176340 15.990301 11 6 0 5.244792 7.411514 1.444593 12 6 0 4.921420 5.954076 2.915256 13 6 0 4.395651 7.544946 4.819512 14 6 0 2.882992 7.327433 5.122037 15 6 0 1.989125 8.115187 4.089824 16 6 0 1.184024 7.418232 3.178716 17 6 0 0.434450 8.130447 2.248728 18 6 0 0.408572 9.531145 2.237587 19 6 0 1.238358 10.186695 3.120932 20 6 0 2.026028 9.511102 4.010053 21 6 0 2.528915 7.836925 6.469196 22 6 0 2.184887 7.111495 7.599866 23 6 0 1.744469 5.481114 9.373334 24 6 0 1.628001 6.824105 9.750494 25 6 0 1.265891 7.308160 11.097384 26 6 0 1.079758 6.425193 12.174520 27 6 0 0.736501 6.901050 13.433092 28 6 0 0.572996 8.281301 13.638865 29 6 0 0.759191 9.172986 12.568748 30 6 0 1.102002 8.687253 11.314199 31 6 0 0.218741 8.776029 14.936388 32 1 0 5.470284 7.872673 0.493037 33 1 0 4.800079 5.040927 3.478624 34 1 0 1.170338 6.336740 3.133270 35 1 0 -0.299663 10.042118 1.588398 36 1 0 2.529350 8.912946 6.599160 37 1 0 1.589110 4.602999 9.983425 38 1 0 1.206620 5.356515 12.040634 39 1 0 0.595682 6.212753 14.258916 40 1 0 0.633609 10.238279 12.727560 41 1 0 1.246669 9.369541 10.485226 42 1 0 4.649728 8.593865 4.953686 43 1 0 4.966986 6.935122 5.524024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149227 0.000000 3 F 5.720057 5.466977 0.000000 4 O 2.826306 4.965930 4.272908 0.000000 5 H 2.804843 4.496900 4.601908 0.968774 0.000000 6 N 6.858722 5.747876 5.698507 4.235586 4.859452 7 N 6.549190 5.472226 3.696612 4.043659 4.724209 8 N 5.320918 5.517164 3.773419 2.878900 3.682322 9 N 2.616331 7.704220 4.779044 4.227438 4.251649 10 N 9.386924 14.712065 11.615470 11.772750 11.661788 11 C 7.300010 5.586463 4.944310 4.638896 5.263097 12 C 5.578505 5.678993 5.051455 3.068117 3.810128 13 C 4.282048 5.852787 3.026780 2.364517 3.219292 14 C 3.364860 4.938101 2.875073 1.421511 1.962373 15 C 4.592238 3.634559 2.379897 2.479235 2.552420 16 C 5.108544 2.355759 3.649524 2.804620 2.530938 17 C 6.400860 1.351478 4.116152 4.195008 3.863632 18 C 7.142222 2.379716 3.651616 5.091283 4.869438 19 C 6.766696 3.613323 2.380883 4.884791 4.848762 20 C 5.604264 4.097632 1.373737 3.783878 3.906550 21 C 2.834796 5.853115 2.901156 2.407517 2.683625 22 C 1.793467 6.718045 4.214792 2.887329 2.979387 23 C 1.705933 8.486783 6.657557 4.479463 4.388294 24 C 2.575768 8.617626 6.112427 4.933788 4.880514 25 C 4.013211 9.846773 7.108276 6.396287 6.319855 26 C 4.708102 10.931369 8.470021 7.353291 7.243879 27 C 6.089540 12.109658 9.480933 8.694671 8.577869 28 C 6.799350 12.318106 9.330447 9.185366 9.085985 29 C 6.343505 11.371966 8.115969 8.444487 8.373909 30 C 5.031504 10.112147 6.916253 7.057575 7.002746 31 C 8.226818 13.630003 10.573430 10.612749 10.506286 32 H 8.350590 5.895253 5.523814 5.657921 6.224560 33 H 5.004100 6.048137 5.638153 2.759318 3.490052 34 H 4.814321 2.562109 4.546636 2.452168 2.032382 35 H 8.132223 2.610150 4.554334 6.133957 5.850130 36 H 3.780691 6.132823 2.228968 3.386122 3.642885 37 H 2.436861 9.259304 7.725536 5.255383 5.120912 38 H 4.417904 10.968668 8.860947 7.200744 7.078078 39 H 6.775653 12.967646 10.509061 9.480397 9.347760 40 H 7.177168 11.724559 8.239768 9.071436 9.014474 41 H 4.982818 9.438419 5.971270 6.622262 6.600628 42 H 4.952438 6.243912 2.357829 3.315271 4.078707 43 H 3.905604 6.751019 3.908976 2.546500 3.486457 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198722 1.363654 0.000000 9 N 8.051157 6.984402 6.056406 0.000000 10 N 15.617427 14.421733 13.570439 7.627426 0.000000 11 C 1.365165 1.323702 2.091803 8.063468 15.586180 12 C 1.322041 2.219387 1.354246 6.824451 14.361213 13 C 3.612394 2.445582 1.448024 4.685443 12.140075 14 C 4.391978 3.433229 2.507803 3.796562 11.412804 15 C 4.557754 3.367972 2.990838 4.689490 12.123672 16 C 4.541044 3.907081 3.596371 5.630228 12.992222 17 C 5.261933 4.540364 4.593918 6.680117 13.790512 18 C 5.973800 4.774959 5.096942 6.927430 13.765578 19 C 5.932572 4.297598 4.643806 6.191651 12.975005 20 C 5.276067 3.573266 3.634094 5.083164 12.166664 21 C 5.817293 4.653828 3.798533 2.388276 9.959661 22 C 6.780719 5.884923 4.870878 1.342920 8.929902 23 C 8.508136 8.028337 6.846738 2.313017 7.792802 24 C 8.913117 8.074855 7.030703 1.348713 6.880998 25 C 10.336144 9.381738 8.394152 2.446097 5.404884 26 C 11.334352 10.550753 9.484252 3.731325 4.842388 27 C 12.654044 11.772724 10.752062 4.874913 3.516412 28 C 13.067035 11.959759 11.055636 5.079749 2.596643 29 C 12.217092 10.946574 10.140722 4.228205 3.520370 30 C 10.847056 9.625026 8.788856 2.840163 4.845252 31 C 14.472460 13.311984 12.439249 6.480888 1.163528 32 H 2.155634 2.101741 3.134290 9.020024 16.509053 33 H 2.150583 3.246297 2.140053 6.604190 14.048203 34 H 4.338775 4.246750 3.703486 5.833018 13.225076 35 H 6.816782 5.676976 6.109482 7.846617 14.429746 36 H 6.332024 4.817953 4.218361 2.561469 9.747539 37 H 9.224875 8.924891 7.692502 3.348817 7.729648 38 H 11.179736 10.610396 9.459170 4.089858 5.640766 39 H 13.449731 12.676582 11.608700 5.838462 3.496054 40 H 12.714669 11.289844 10.590149 4.864416 3.502414 41 H 10.255465 8.880391 8.148860 2.473990 5.663415 42 H 4.216308 2.499931 2.054593 4.798140 12.017192 43 H 3.995442 3.238792 2.082299 4.548113 11.829097 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482660 2.536433 0.000000 14 C 4.371357 3.303208 1.557873 0.000000 15 C 4.253442 3.827319 2.578563 1.576394 0.000000 16 C 4.415548 4.022598 3.608714 2.582874 1.401447 17 C 4.929796 5.031277 4.758451 3.859546 2.409747 18 C 5.339540 5.798314 5.148603 4.393080 2.816711 19 C 5.153955 5.614474 4.453371 3.858059 2.406979 20 C 4.620638 4.715327 3.183725 2.596017 1.398679 21 C 5.727442 4.679710 2.508268 1.483168 2.455649 22 C 6.880437 5.547414 3.578509 2.583335 3.655970 23 C 8.879394 7.212730 5.659105 4.772699 5.908779 24 C 9.078228 7.637018 5.700358 4.821925 5.817258 25 C 10.441202 9.063314 7.018771 6.190328 7.090857 26 C 11.552128 10.035651 8.145252 7.335067 8.309352 27 C 12.818321 11.359365 9.380711 8.594350 9.504727 28 C 13.087493 11.803413 9.640327 8.875940 9.654905 29 C 12.123127 10.994336 8.713496 7.960533 8.632718 30 C 10.779580 9.622913 7.371157 6.585128 7.301085 31 C 14.462075 13.213108 11.014233 10.272203 11.009946 32 H 1.081191 3.138378 4.469970 5.330948 5.011403 33 H 3.155112 1.079790 2.869086 3.406486 4.210239 34 H 4.539597 3.776847 3.834817 2.805326 2.179055 35 H 6.138545 6.762569 6.222695 5.475894 3.899839 36 H 6.016434 5.296042 2.919186 2.195633 2.687941 37 H 9.703784 7.930240 6.572498 5.720993 6.872409 38 H 11.524145 9.870630 8.191688 7.386591 8.452098 39 H 13.684229 12.143210 10.262400 9.484559 10.438935 40 H 12.512352 11.533474 9.162108 8.448475 8.997523 41 H 10.077296 9.081500 6.733910 5.967541 6.559406 42 H 3.750438 3.346267 1.087561 2.180263 2.837992 43 H 4.116537 2.787507 1.092998 2.158363 3.509578 16 17 18 19 20 16 C 0.000000 17 C 1.390679 0.000000 18 C 2.439559 1.400981 0.000000 19 C 2.769599 2.373850 1.377893 0.000000 20 C 2.404205 2.746197 2.399625 1.366523 0.000000 21 C 3.579287 4.720729 5.027200 4.289269 3.017142 22 C 4.543389 5.721623 6.145245 5.514855 4.320892 23 C 6.514585 7.713308 8.313017 7.841631 6.714526 24 C 6.613499 7.707632 8.078295 7.443785 6.350673 25 C 7.919856 8.925591 9.174566 8.480006 7.460632 26 C 9.051049 10.091861 10.432644 9.805177 8.779338 27 C 10.277158 11.255783 11.504967 10.834572 9.862500 28 C 10.513466 11.391979 11.470758 10.709815 9.815179 29 C 9.562026 10.377628 10.343311 9.514117 8.658548 30 C 8.234272 9.107054 9.142094 8.330459 7.408313 31 C 11.875110 12.705905 12.722649 11.942973 11.099163 32 H 5.078525 5.339338 5.604901 5.492698 5.188136 33 H 4.337901 5.487850 6.402153 6.268392 5.287745 34 H 1.082533 2.131039 3.403932 3.850575 3.402577 35 H 3.408110 2.151614 1.088181 2.176022 3.399298 36 H 3.967810 4.891541 4.889089 3.922648 2.704552 37 H 7.375208 8.579141 9.256257 8.854067 7.743484 38 H 9.098614 10.206486 10.684762 10.143605 9.078670 39 H 11.161101 12.163395 12.472333 11.843139 10.861132 40 H 9.971763 10.690582 10.516188 9.625782 8.857909 41 H 7.562845 8.368689 8.291686 7.409496 6.523442 42 H 4.067399 5.029923 5.122801 4.187307 2.935229 43 H 4.477127 5.718413 6.190245 5.500022 4.192495 21 22 23 24 25 21 C 0.000000 22 C 1.386730 0.000000 23 C 3.820892 2.448938 0.000000 24 C 3.550264 2.240070 1.399800 0.000000 25 C 4.826484 3.621583 2.557242 1.476328 0.000000 26 C 6.053410 4.756025 3.029814 2.517062 1.405168 27 C 7.251514 6.014036 4.417449 3.789752 2.429305 28 C 7.444948 6.358942 5.235280 4.284377 2.808244 29 C 6.490109 5.565261 4.981100 3.770229 2.428833 30 C 5.121835 4.177549 3.802506 2.488608 1.405619 31 C 8.826787 7.775664 6.643184 5.717475 4.241358 32 H 6.660886 7.866400 9.922748 10.077855 11.421374 33 H 4.681807 5.301993 6.654181 7.251080 8.699215 34 H 3.901882 4.645432 6.324565 6.650913 8.023709 35 H 6.056890 7.134374 9.251295 8.982834 10.017300 36 H 1.083841 2.089328 4.482136 3.886720 4.940211 37 H 4.867373 3.511247 1.080478 2.233624 2.943344 38 H 6.240338 4.874154 2.723838 2.752475 2.168445 39 H 8.188716 6.904799 5.071876 4.665330 3.412387 40 H 6.966047 6.202942 5.925831 4.637707 3.412162 41 H 4.485707 3.782106 4.074798 2.676657 2.150442 42 H 2.714328 3.908342 6.137022 5.939045 7.130808 43 H 2.766005 3.475673 5.226466 5.387411 6.700717 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417902 1.405051 0.000000 29 C 2.794376 2.430904 1.405319 0.000000 30 C 2.420240 2.795321 2.418412 1.388289 0.000000 31 C 3.727693 2.458357 1.433115 2.460769 3.729381 32 H 12.563000 13.812957 14.034358 13.027202 11.697991 33 H 9.559059 10.911653 11.471651 10.771863 9.400410 34 H 9.042137 10.324389 10.700732 9.861114 8.512179 35 H 11.271687 12.297834 12.209659 11.065471 9.919251 36 H 6.274939 7.346064 7.333740 6.231938 4.931516 37 H 2.894949 4.231806 5.284376 5.315772 4.323119 38 H 1.084479 2.132028 3.392669 3.878730 3.410641 39 H 2.150388 1.084237 2.159599 3.412679 3.879545 40 H 3.878727 3.412544 2.159610 1.084363 2.150038 41 H 3.398641 3.878613 3.403460 2.148798 1.083348 42 H 8.341959 9.491012 9.599468 8.570929 7.283626 43 H 7.720082 8.969477 9.325770 8.505392 7.178732 31 32 33 34 35 31 C 0.000000 32 H 15.394972 0.000000 33 H 12.892634 4.169136 0.000000 34 H 12.090049 5.274415 3.869551 0.000000 35 H 13.417920 6.260878 7.388656 4.275202 0.000000 36 H 8.652574 6.856822 5.466854 4.527267 5.863965 37 H 6.619965 10.762052 7.267362 7.078549 10.179782 38 H 4.588505 12.564111 9.290886 8.961210 11.553051 39 H 2.677954 14.697500 11.630341 11.141168 13.266790 40 H 2.681271 13.366865 11.398016 10.371138 11.179911 41 H 4.606706 10.950953 8.969733 7.953299 9.055222 42 H 10.923424 4.592474 3.849907 4.529314 6.157846 43 H 10.701746 5.142290 2.792758 4.526400 7.271874 36 37 38 39 40 36 H 0.000000 37 H 5.559940 0.000000 38 H 6.633811 2.224003 0.000000 39 H 8.348771 4.675257 2.455029 0.000000 40 H 6.550392 6.340318 4.963047 4.307128 0.000000 41 H 4.117676 4.805101 4.304101 4.962846 2.481655 42 H 2.702851 7.112853 8.518232 10.425560 8.903170 43 H 3.318097 6.060949 7.687559 9.794307 9.032161 41 42 43 41 H 0.000000 42 H 6.540674 0.000000 43 H 6.661882 1.782517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102960 0.0577499 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1308163703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000152 -0.000085 0.000050 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 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 -0.000000096 -0.000001882 -0.000000410 2 9 0.000000183 0.000000706 0.000001118 3 9 0.000002294 0.000001784 0.000002772 4 8 -0.000003743 -0.000004099 -0.000000616 5 1 0.000003102 0.000000565 0.000000498 6 7 -0.000000173 -0.000000165 0.000001495 7 7 -0.000000281 -0.000000025 -0.000000868 8 7 -0.000001307 0.000000272 0.000002910 9 7 -0.000000534 -0.000001090 0.000000771 10 7 0.000000639 -0.000000304 0.000001078 11 6 -0.000000540 0.000001166 -0.000000978 12 6 0.000000025 -0.000000614 -0.000003693 13 6 0.000000666 -0.000000197 -0.000000965 14 6 -0.000000453 0.000006187 -0.000003415 15 6 0.000002244 -0.000002345 0.000002990 16 6 -0.000000512 0.000001202 -0.000000432 17 6 -0.000001354 -0.000001604 -0.000001519 18 6 -0.000001290 0.000000849 0.000000074 19 6 0.000001643 0.000000652 0.000002146 20 6 -0.000005138 -0.000001516 -0.000004889 21 6 -0.000001106 -0.000000344 0.000002723 22 6 0.000001372 0.000002063 -0.000001194 23 6 0.000000648 -0.000000313 0.000000437 24 6 0.000000497 0.000001009 -0.000001467 25 6 0.000000403 -0.000001407 0.000000932 26 6 0.000000484 -0.000000522 -0.000000690 27 6 0.000000619 -0.000000983 0.000000615 28 6 0.000000235 0.000000184 0.000001528 29 6 0.000000592 0.000000081 -0.000000575 30 6 0.000000628 0.000000457 0.000000668 31 6 0.000001060 -0.000001261 -0.000001502 32 1 -0.000000721 0.000000553 0.000000062 33 1 -0.000000405 0.000000790 -0.000000085 34 1 -0.000000215 0.000000455 0.000000685 35 1 -0.000000473 -0.000000039 0.000000507 36 1 -0.000000475 -0.000000155 -0.000000553 37 1 0.000000577 0.000000222 -0.000000257 38 1 0.000000194 0.000000140 0.000000230 39 1 0.000000783 -0.000000208 -0.000000316 40 1 0.000000523 -0.000000720 0.000000228 41 1 0.000000180 -0.000000428 0.000000324 42 1 -0.000000001 0.000000096 -0.000000139 43 1 -0.000000772 0.000000785 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004054 RMS 0.000000639 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= 1.17D-10 DEPred=-4.13D-10 R=-2.84D-01 Trust test=-2.84D-01 RLast= 3.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00298 0.00458 0.00940 0.01088 Eigenvalues --- 0.01285 0.01462 0.01502 0.01612 0.01732 Eigenvalues --- 0.01759 0.01788 0.01946 0.02011 0.02018 Eigenvalues --- 0.02039 0.02083 0.02088 0.02118 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02165 0.02208 Eigenvalues --- 0.02234 0.02270 0.02332 0.02382 0.02440 Eigenvalues --- 0.02451 0.02555 0.03489 0.04459 0.04660 Eigenvalues --- 0.05500 0.06282 0.06606 0.06987 0.07792 Eigenvalues --- 0.07961 0.08150 0.09496 0.12819 0.14041 Eigenvalues --- 0.15611 0.15784 0.15982 0.15990 0.16000 Eigenvalues --- 0.16002 0.16007 0.16011 0.16071 0.16199 Eigenvalues --- 0.16784 0.17596 0.20078 0.21991 0.22495 Eigenvalues --- 0.22903 0.23131 0.23591 0.23725 0.23893 Eigenvalues --- 0.24027 0.24214 0.24553 0.24926 0.24999 Eigenvalues --- 0.25031 0.25102 0.25682 0.25782 0.25945 Eigenvalues --- 0.26532 0.27617 0.31111 0.32941 0.33898 Eigenvalues --- 0.34340 0.34739 0.35012 0.35074 0.35345 Eigenvalues --- 0.35384 0.35399 0.35516 0.35569 0.35685 Eigenvalues --- 0.35900 0.35994 0.36420 0.37181 0.38553 Eigenvalues --- 0.38974 0.40582 0.41072 0.41271 0.41933 Eigenvalues --- 0.43257 0.43813 0.44273 0.44555 0.44908 Eigenvalues --- 0.45315 0.46061 0.46138 0.46509 0.48266 Eigenvalues --- 0.49010 0.49860 0.50674 0.50917 0.51143 Eigenvalues --- 0.52455 0.53148 0.54510 0.54932 0.57209 Eigenvalues --- 0.59270 0.64901 1.25781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.68596920D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25165426D-03 Quartic linear search produced a step of -0.76574. Iteration 1 RMS(Cart)= 0.00035175 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38916 0.00000 -0.00000 0.00001 0.00001 3.38918 R2 3.22375 0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59599 0.00000 -0.00000 0.00002 0.00002 2.59600 R5 1.83072 -0.00000 0.00000 -0.00001 -0.00000 1.83071 R6 2.68627 0.00000 0.00001 0.00002 0.00002 2.68629 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00001 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57694 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55915 0.00000 -0.00000 0.00001 0.00000 2.55916 R12 2.73637 -0.00000 0.00000 -0.00001 -0.00000 2.73637 R13 2.53775 0.00000 0.00000 0.00000 0.00001 2.53776 R14 2.54870 -0.00000 -0.00000 -0.00001 -0.00001 2.54869 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94395 -0.00000 0.00000 0.00000 0.00001 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97895 -0.00000 -0.00001 -0.00003 -0.00004 2.97891 R22 2.80278 0.00000 -0.00000 0.00001 0.00001 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60385 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00001 -0.00001 2.58235 R31 2.62054 -0.00000 -0.00000 -0.00001 -0.00001 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 -0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65623 0.00000 -0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 0.00000 2.62411 R39 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70820 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62349 -0.00000 0.00000 -0.00000 -0.00000 2.62349 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90049 0.00000 -0.00000 -0.00001 -0.00001 1.90048 A3 1.78863 0.00000 -0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00001 -0.00001 2.10905 A7 2.26287 0.00000 -0.00000 0.00001 0.00001 2.26288 A8 1.96625 0.00000 -0.00000 0.00000 0.00000 1.96625 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14931 0.00000 -0.00000 0.00000 0.00000 2.14931 A11 2.12081 -0.00000 0.00000 -0.00000 0.00000 2.12081 A12 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00001 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 -0.00000 -0.00000 -0.00000 1.87445 A17 1.90709 0.00000 -0.00000 0.00001 0.00001 1.90710 A18 1.91510 0.00000 0.00000 -0.00001 -0.00001 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 0.00000 1.88019 A20 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A21 1.83188 -0.00000 -0.00000 -0.00001 -0.00001 1.83187 A22 1.94564 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95376 -0.00000 -0.00001 -0.00001 -0.00002 1.95374 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 -0.00001 -0.00001 -0.00002 1.93928 A26 1.86264 0.00000 0.00001 0.00003 0.00004 1.86268 A27 2.09778 0.00000 0.00001 0.00001 0.00001 2.09779 A28 2.11895 -0.00000 -0.00000 0.00000 -0.00000 2.11895 A29 2.06509 -0.00000 -0.00000 -0.00001 -0.00001 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00001 2.08256 A31 2.13104 -0.00000 0.00000 -0.00001 -0.00001 2.13103 A32 2.06775 0.00000 -0.00000 0.00001 0.00001 2.06776 A33 2.06686 0.00000 -0.00000 -0.00000 -0.00000 2.06685 A34 2.08843 0.00000 0.00000 -0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 -0.00000 0.00000 0.00000 2.07858 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12825 -0.00000 -0.00000 -0.00000 -0.00001 2.12824 A40 2.06431 -0.00000 -0.00000 -0.00001 -0.00001 2.06430 A41 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11217 0.00000 0.00000 0.00001 0.00001 2.11218 A43 2.23967 -0.00000 0.00000 -0.00001 -0.00001 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00609 0.00000 -0.00000 0.00001 0.00001 2.00610 A46 1.95942 -0.00000 -0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 -0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09986 -0.00000 0.00000 0.00001 0.00001 2.09987 A51 2.23397 -0.00000 -0.00000 -0.00001 -0.00001 2.23396 A52 2.00008 0.00000 -0.00000 0.00000 0.00000 2.00008 A53 2.09256 0.00000 0.00000 0.00000 0.00001 2.09257 A54 2.19050 -0.00000 -0.00000 -0.00001 -0.00001 2.19049 A55 2.12446 0.00000 -0.00000 0.00000 -0.00000 2.12446 A56 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A57 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A58 2.10851 0.00000 -0.00000 -0.00000 -0.00000 2.10851 A59 2.10492 0.00000 -0.00000 -0.00000 -0.00000 2.10492 A60 2.06974 -0.00000 0.00000 0.00000 0.00000 2.06975 A61 2.09224 0.00000 -0.00000 -0.00000 -0.00000 2.09224 A62 2.10006 -0.00000 -0.00000 0.00000 -0.00000 2.10006 A63 2.09088 0.00000 0.00000 -0.00000 0.00000 2.09088 A64 2.09021 -0.00000 0.00000 -0.00000 0.00000 2.09021 A65 2.09495 -0.00000 -0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 -0.00000 0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10767 0.00000 -0.00000 -0.00000 -0.00000 2.10767 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 -0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 0.00000 0.00001 -0.00001 -0.00000 3.14142 D1 -0.00503 -0.00000 -0.00001 0.00000 -0.00001 -0.00503 D2 3.09126 0.00000 0.00000 -0.00000 -0.00000 3.09126 D3 -0.00148 0.00000 0.00001 -0.00001 -0.00000 -0.00148 D4 3.13277 0.00000 -0.00001 -0.00004 -0.00005 3.13272 D5 -2.91803 -0.00000 0.00002 -0.00008 -0.00006 -2.91809 D6 -0.82537 -0.00000 0.00002 -0.00009 -0.00007 -0.82544 D7 1.25962 -0.00000 0.00003 -0.00005 -0.00002 1.25960 D8 0.00278 0.00000 0.00002 -0.00003 -0.00000 0.00277 D9 3.13734 0.00000 -0.00000 0.00000 0.00000 3.13734 D10 -0.00460 -0.00000 -0.00001 0.00002 0.00001 -0.00460 D11 3.13427 -0.00000 -0.00001 0.00001 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00002 -0.00001 0.00000 -0.00306 D13 -3.11934 -0.00000 0.00001 -0.00003 -0.00002 -3.11936 D14 0.00016 -0.00000 -0.00003 0.00003 0.00000 0.00016 D15 -3.13453 0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 0.00000 -0.00000 -0.00000 -0.00001 0.00509 D17 -3.13390 0.00000 -0.00001 0.00001 0.00000 -3.13390 D18 3.11846 0.00000 0.00000 0.00002 0.00002 3.11848 D19 -0.02055 0.00000 0.00000 0.00003 0.00003 -0.02052 D20 1.79965 0.00000 0.00002 0.00004 0.00006 1.79971 D21 -0.31519 -0.00000 0.00002 0.00005 0.00007 -0.31512 D22 -2.39014 -0.00000 0.00002 0.00005 0.00007 -2.39008 D23 -1.31094 0.00000 0.00001 0.00002 0.00003 -1.31091 D24 2.85740 -0.00000 0.00001 0.00003 0.00004 2.85744 D25 0.78245 -0.00000 0.00001 0.00003 0.00004 0.78249 D26 0.01041 0.00000 0.00001 0.00001 0.00002 0.01043 D27 -3.08772 -0.00000 -0.00000 0.00001 0.00001 -3.08771 D28 -0.01185 -0.00000 -0.00000 -0.00001 -0.00002 -0.01187 D29 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D30 1.12421 0.00000 -0.00001 -0.00001 -0.00002 1.12419 D31 -0.97733 -0.00000 -0.00001 -0.00001 -0.00002 -0.97735 D32 -3.04392 -0.00000 -0.00002 -0.00004 -0.00006 -3.04398 D33 -3.06730 0.00000 -0.00001 -0.00002 -0.00003 -3.06732 D34 1.11435 0.00000 -0.00001 -0.00001 -0.00002 1.11432 D35 -0.95224 -0.00000 -0.00002 -0.00005 -0.00007 -0.95231 D36 -0.98453 0.00000 -0.00001 -0.00002 -0.00003 -0.98456 D37 -3.08607 -0.00000 -0.00001 -0.00002 -0.00003 -3.08610 D38 1.13053 -0.00000 -0.00002 -0.00005 -0.00007 1.13046 D39 -0.05035 -0.00000 -0.00001 -0.00002 -0.00003 -0.05038 D40 -3.13483 -0.00000 -0.00001 -0.00002 -0.00003 -3.13486 D41 1.98197 -0.00000 -0.00001 -0.00004 -0.00004 1.98193 D42 -1.10251 -0.00000 -0.00001 -0.00003 -0.00004 -1.10255 D43 -2.18860 0.00000 -0.00001 -0.00003 -0.00004 -2.18864 D44 1.01010 0.00000 -0.00001 -0.00002 -0.00003 1.01007 D45 0.12412 0.00000 0.00001 0.00014 0.00015 0.12427 D46 -3.01038 -0.00000 0.00000 0.00009 0.00010 -3.01028 D47 -1.91779 0.00000 0.00002 0.00017 0.00019 -1.91760 D48 1.23089 0.00000 0.00001 0.00013 0.00014 1.23103 D49 2.25727 0.00000 0.00002 0.00015 0.00017 2.25744 D50 -0.87723 0.00000 0.00001 0.00011 0.00012 -0.87712 D51 -3.10699 0.00000 -0.00001 0.00001 -0.00000 -3.10699 D52 -0.03167 0.00000 0.00001 0.00002 0.00003 -0.03164 D53 -0.02076 0.00000 -0.00000 -0.00000 -0.00000 -0.02077 D54 3.05455 0.00000 0.00001 0.00001 0.00002 3.05457 D55 0.05746 -0.00000 0.00000 -0.00002 -0.00001 0.05744 D56 -3.13066 0.00000 0.00002 -0.00003 -0.00001 -3.13067 D57 -3.02806 -0.00000 -0.00000 -0.00001 -0.00001 -3.02807 D58 0.06701 0.00000 0.00001 -0.00002 -0.00001 0.06700 D59 -3.13532 0.00000 -0.00000 0.00001 0.00001 -3.13531 D60 -0.05615 -0.00000 -0.00000 0.00002 0.00001 -0.05613 D61 0.07014 -0.00000 -0.00001 -0.00000 -0.00002 0.07012 D62 -3.13387 -0.00000 -0.00002 0.00001 -0.00001 -3.13388 D63 -3.11904 -0.00000 -0.00000 -0.00001 -0.00001 -3.11905 D64 0.08943 -0.00000 0.00000 -0.00003 -0.00002 0.08941 D65 0.08572 0.00000 0.00000 -0.00002 -0.00001 0.08570 D66 -2.98899 0.00000 0.00001 -0.00004 -0.00003 -2.98902 D67 -0.03891 -0.00000 0.00001 -0.00000 0.00000 -0.03891 D68 3.03264 -0.00000 0.00000 0.00002 0.00002 3.03266 D69 3.05698 0.00000 -0.00000 0.00001 0.00001 3.05699 D70 -0.03698 0.00000 -0.00001 0.00002 0.00001 -0.03698 D71 0.06678 -0.00000 -0.00003 -0.00007 -0.00010 0.06668 D72 -3.12429 -0.00000 -0.00002 -0.00007 -0.00009 -3.12438 D73 -3.08180 -0.00000 -0.00002 -0.00002 -0.00004 -3.08184 D74 0.01032 -0.00000 -0.00001 -0.00003 -0.00004 0.01028 D75 0.00784 -0.00000 -0.00000 0.00002 0.00001 0.00785 D76 3.13926 0.00000 -0.00001 -0.00000 -0.00001 3.13925 D77 -3.12571 -0.00000 0.00002 0.00005 0.00006 -3.12565 D78 0.00571 -0.00000 0.00001 0.00003 0.00004 0.00575 D79 -3.08134 -0.00000 0.00012 0.00030 0.00042 -3.08092 D80 0.05994 -0.00000 0.00012 0.00030 0.00042 0.06036 D81 0.07091 -0.00000 0.00012 0.00032 0.00045 0.07136 D82 -3.07099 -0.00000 0.00012 0.00032 0.00044 -3.07055 D83 -3.13918 -0.00000 0.00000 0.00001 0.00001 -3.13917 D84 0.00803 -0.00000 0.00001 0.00003 0.00004 0.00808 D85 0.00272 -0.00000 0.00001 0.00001 0.00002 0.00274 D86 -3.13325 -0.00000 0.00002 0.00004 0.00005 -3.13320 D87 3.13940 0.00000 -0.00000 -0.00001 -0.00001 3.13939 D88 -0.00138 0.00000 -0.00000 -0.00001 -0.00001 -0.00139 D89 -0.00249 0.00000 -0.00000 -0.00001 -0.00002 -0.00251 D90 3.13992 0.00000 -0.00000 -0.00001 -0.00002 3.13990 D91 -0.00102 0.00000 -0.00000 -0.00000 -0.00001 -0.00102 D92 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14061 D93 3.13507 0.00000 -0.00001 -0.00003 -0.00004 3.13503 D94 -0.00453 0.00000 -0.00001 -0.00002 -0.00003 -0.00456 D95 -0.00096 0.00000 -0.00000 -0.00000 -0.00001 -0.00097 D96 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13865 0.00000 -0.00001 -0.00001 -0.00002 3.13863 D98 -0.00201 0.00000 -0.00000 -0.00001 -0.00001 -0.00202 D99 0.00119 -0.00000 0.00000 0.00000 0.00001 0.00120 D100 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D101 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14133 D105 -3.14047 -0.00000 0.00000 0.00000 0.00001 -3.14047 D106 0.00030 -0.00000 0.00000 0.00000 0.00001 0.00030 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002075 0.000006 NO RMS Displacement 0.000352 0.000004 NO Predicted change in Energy=-9.137148D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176730 5.322860 7.730681 2 9 0 -0.341079 7.440592 1.383209 3 9 0 2.915943 10.185408 4.810400 4 8 0 2.685523 5.923691 5.016274 5 1 0 1.734322 5.741539 4.992722 6 7 0 5.232701 6.059505 1.634927 7 7 0 4.967063 8.136696 2.516577 8 7 0 4.760911 7.180458 3.466665 9 7 0 1.865816 7.708044 8.759977 10 7 0 -0.068857 9.176223 15.990410 11 6 0 5.244988 7.411308 1.444778 12 6 0 4.921289 5.953920 2.915419 13 6 0 4.395496 7.544882 4.819600 14 6 0 2.882793 7.327483 5.122003 15 6 0 1.989076 8.115273 4.089721 16 6 0 1.184032 7.418376 3.178520 17 6 0 0.434585 8.130640 2.248465 18 6 0 0.408788 9.531339 2.237329 19 6 0 1.238517 10.186837 3.120770 20 6 0 2.026051 9.511189 4.009964 21 6 0 2.528679 7.836977 6.469158 22 6 0 2.184723 7.111538 7.599839 23 6 0 1.744424 5.481135 9.373319 24 6 0 1.627970 6.824124 9.750497 25 6 0 1.265923 7.308154 11.097414 26 6 0 1.080367 6.425207 12.174665 27 6 0 0.737148 6.901036 13.433258 28 6 0 0.573109 8.281238 13.638936 29 6 0 0.758740 9.172904 12.568704 30 6 0 1.101516 8.687199 11.314136 31 6 0 0.218891 8.775936 14.936480 32 1 0 5.470638 7.872432 0.493242 33 1 0 4.799781 5.040794 3.478786 34 1 0 1.170285 6.336885 3.133076 35 1 0 -0.299338 10.042355 1.588056 36 1 0 2.529073 8.912999 6.599114 37 1 0 1.589063 4.603021 9.983409 38 1 0 1.207684 5.356573 12.040858 39 1 0 0.596780 6.212757 14.259174 40 1 0 0.632749 10.238160 12.727444 41 1 0 1.245752 9.369472 10.485074 42 1 0 4.649628 8.593790 4.953757 43 1 0 4.966728 6.935050 5.524188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149444 0.000000 3 F 5.720039 5.466978 0.000000 4 O 2.826282 4.965931 4.272904 0.000000 5 H 2.804894 4.496961 4.601896 0.968771 0.000000 6 N 6.858558 5.747850 5.698603 4.235571 4.859480 7 N 6.549084 5.472244 3.696748 4.043674 4.724266 8 N 5.320760 5.517133 3.773495 2.878886 3.682333 9 N 2.616337 7.704454 4.779043 4.227428 4.251663 10 N 9.386917 14.712473 11.615512 11.772733 11.661803 11 C 7.299890 5.586482 4.944441 4.638906 5.263156 12 C 5.578314 5.678942 5.051521 3.068086 3.810125 13 C 4.281903 5.852761 3.026805 2.364518 3.219296 14 C 3.364853 4.938089 2.875053 1.421523 1.962376 15 C 4.592316 3.634560 2.379899 2.479228 2.552436 16 C 5.108699 2.355758 3.649523 2.804621 2.530995 17 C 6.401045 1.351477 4.116153 4.195010 3.863686 18 C 7.142396 2.379715 3.651620 5.091285 4.869478 19 C 6.766816 3.613323 2.380884 4.884791 4.848784 20 C 5.604332 4.097624 1.373745 3.783874 3.906557 21 C 2.834800 5.853163 2.901134 2.407517 2.683604 22 C 1.793475 6.718217 4.214775 2.887315 2.979399 23 C 1.705931 8.487087 6.657542 4.479438 4.388341 24 C 2.575770 8.617929 6.112419 4.933768 4.880546 25 C 4.013210 9.847120 7.108284 6.396269 6.319884 26 C 4.708097 10.931928 8.469997 7.353272 7.243988 27 C 6.089534 12.110218 9.480924 8.694653 8.577962 28 C 6.799345 12.318493 9.330476 9.185349 9.086006 29 C 6.343501 11.372151 8.116031 8.444470 8.373860 30 C 5.031502 10.112291 6.916311 7.057558 7.002687 31 C 8.226811 13.630402 10.573466 10.612731 10.506304 32 H 8.350489 5.895301 5.523965 5.657939 6.224635 33 H 5.003855 6.048051 5.638183 2.759250 3.489998 34 H 4.814472 2.562113 4.546632 2.452164 2.032451 35 H 8.132428 2.610149 4.554339 6.133961 5.850175 36 H 3.780699 6.132815 2.228944 3.386122 3.642840 37 H 2.436864 9.259628 7.725521 5.255362 5.120965 38 H 4.417898 10.969380 8.860887 7.200724 7.078260 39 H 6.775646 12.968332 10.509034 9.480380 9.347897 40 H 7.177165 11.724607 8.239863 9.071421 9.014377 41 H 4.982818 9.438356 5.971366 6.622245 6.600495 42 H 4.952324 6.243863 2.357852 3.315274 4.078708 43 H 3.905362 6.751007 3.908969 2.546511 3.486455 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051082 6.984376 6.056325 0.000000 10 N 15.617309 14.421695 13.570333 7.627430 0.000000 11 C 1.365166 1.323701 2.091805 8.063435 15.586125 12 C 1.322038 2.219387 1.354248 6.824347 14.361065 13 C 3.612395 2.445577 1.448022 4.685346 12.139964 14 C 4.391985 3.433257 2.507806 3.796567 11.412816 15 C 4.557774 3.368034 2.990844 4.689596 12.123824 16 C 4.541027 3.907106 3.596345 5.630400 12.992471 17 C 5.261934 4.540405 4.593904 6.680328 13.790858 18 C 5.973831 4.775027 5.096948 6.927645 13.765954 19 C 5.932631 4.297696 4.643837 6.191815 12.975293 20 C 5.276128 3.573372 3.634135 5.083269 12.166838 21 C 5.817296 4.653864 3.798532 2.388275 9.959669 22 C 6.780643 5.884889 4.870793 1.342922 8.929907 23 C 8.507955 8.028220 6.846565 2.313017 7.792789 24 C 8.912980 8.074775 7.030565 1.348709 6.880996 25 C 10.336010 9.381667 8.394020 2.446098 5.404881 26 C 11.334094 10.550558 9.483991 3.731313 4.842387 27 C 12.653805 11.772552 10.751825 4.874907 3.516411 28 C 13.066910 11.959707 11.055520 5.079753 2.596642 29 C 12.217081 10.946642 10.140727 4.228219 3.520370 30 C 10.847053 9.625100 8.788871 2.840181 4.845251 31 C 14.472339 13.311940 12.439138 6.480891 1.163528 32 H 2.155635 2.101739 3.134291 9.020015 16.509031 33 H 2.150583 3.246296 2.140051 6.604040 14.047995 34 H 4.338734 4.246753 3.703443 5.833168 13.225292 35 H 6.816799 5.677031 6.109480 7.846869 14.430216 36 H 6.332076 4.818045 4.218417 2.561474 9.747562 37 H 9.224673 8.924759 7.692318 3.348813 7.729614 38 H 11.179369 10.610087 9.458794 4.089834 5.640766 39 H 13.449418 12.676336 11.608388 5.838450 3.496053 40 H 12.714742 11.290006 10.590246 4.864436 3.502415 41 H 10.255572 8.880588 8.149000 2.474022 5.663415 42 H 4.216302 2.499909 2.054589 4.798069 12.017115 43 H 3.995457 3.238777 2.082304 4.547911 11.828853 11 12 13 14 15 11 C 0.000000 12 C 2.095602 0.000000 13 C 3.482658 2.536439 0.000000 14 C 4.371382 3.303204 1.557877 0.000000 15 C 4.253499 3.827311 2.578552 1.576372 0.000000 16 C 4.415572 4.022555 3.608691 2.582862 1.401446 17 C 4.929840 5.031248 4.758431 3.859534 2.409751 18 C 5.339616 5.798310 5.148590 4.393065 2.816719 19 C 5.154059 5.614497 4.453367 3.858041 2.406986 20 C 4.620739 4.715357 3.183731 2.595998 1.398681 21 C 5.727471 4.679696 2.508260 1.483175 2.455675 22 C 6.880397 5.547311 3.578412 2.583332 3.656048 23 C 8.879261 7.212521 5.658939 4.772690 5.908887 24 C 9.078138 7.636852 5.700214 4.821920 5.817375 25 C 10.441120 9.063150 7.018633 6.190329 7.090991 26 C 11.551924 10.035359 8.144982 7.335045 8.309536 27 C 12.818138 11.359094 9.380467 8.594336 9.504914 28 C 13.087426 11.803258 9.640205 8.875947 9.655051 29 C 12.123175 10.994298 8.713499 7.960561 8.632813 30 C 10.779633 9.622886 7.371173 6.585157 7.301167 31 C 14.462015 13.212957 11.014117 10.272212 11.010096 32 H 1.081191 3.138378 4.469966 5.330979 5.011477 33 H 3.155113 1.079790 2.869091 3.406458 4.210194 34 H 4.539597 3.776780 3.834789 2.805316 2.179048 35 H 6.138606 6.762555 6.222678 5.475881 3.899848 36 H 6.016515 5.296079 2.919238 2.195640 2.687939 37 H 9.703633 7.930015 6.572331 5.720988 6.872517 38 H 11.523831 9.870224 8.191301 7.386545 8.452312 39 H 13.683972 12.142864 10.262083 9.484533 10.439149 40 H 12.512490 11.533522 9.162206 8.448519 8.997585 41 H 10.077463 9.081589 6.734064 5.967592 6.559427 42 H 3.750420 3.346271 1.087561 2.180262 2.837969 43 H 4.116533 2.787536 1.092998 2.158365 3.509563 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400980 0.000000 19 C 2.769600 2.373851 1.377896 0.000000 20 C 2.404197 2.746190 2.399621 1.366520 0.000000 21 C 3.579330 4.720775 5.027244 4.289297 3.017160 22 C 4.543523 5.721778 6.145396 5.514965 4.320961 23 C 6.514789 7.713565 8.313268 7.841808 6.714628 24 C 6.613706 7.707894 8.078559 7.443978 6.350788 25 C 7.920085 8.925889 9.174875 8.480237 7.460771 26 C 9.051396 10.092323 10.433107 9.805503 8.779519 27 C 10.277500 11.256245 11.505440 10.834910 9.862690 28 C 10.513709 11.392308 11.471111 10.710084 9.815341 29 C 9.562155 10.377799 10.343512 9.514290 8.658669 30 C 8.234378 9.107191 9.142257 8.330602 7.408418 31 C 11.875357 12.706244 12.723015 11.943253 11.099332 32 H 5.078570 5.339411 5.605010 5.492834 5.188259 33 H 4.337822 5.487784 6.402112 6.268377 5.287737 34 H 1.082532 2.131044 3.403935 3.850576 3.402568 35 H 3.408112 2.151613 1.088180 2.176025 3.399296 36 H 3.967808 4.891534 4.889082 3.922637 2.704544 37 H 7.375419 8.579410 9.256518 8.854248 7.743586 38 H 9.099046 10.207061 10.685321 10.143983 9.078867 39 H 11.161509 12.163951 12.472893 11.843529 10.861343 40 H 9.971813 10.690646 10.516286 9.625892 8.858005 41 H 7.562826 8.368657 8.291683 7.409529 6.523496 42 H 4.067360 5.029880 5.122763 4.187281 2.935221 43 H 4.477114 5.718401 6.190232 5.500009 4.192487 21 22 23 24 25 21 C 0.000000 22 C 1.386725 0.000000 23 C 3.820890 2.448940 0.000000 24 C 3.550258 2.240070 1.399802 0.000000 25 C 4.826485 3.621585 2.557237 1.476329 0.000000 26 C 6.053388 4.756016 3.029816 2.517060 1.405168 27 C 7.251500 6.014031 4.417447 3.789750 2.429304 28 C 7.444954 6.358946 5.235270 4.284375 2.808242 29 C 6.490134 5.565274 4.981086 3.770228 2.428832 30 C 5.121863 4.177565 3.802493 2.488608 1.405619 31 C 8.826794 7.775668 6.643171 5.717472 4.241355 32 H 6.660928 7.866379 9.922638 10.077789 11.421318 33 H 4.681760 5.301848 6.653918 7.250863 8.698998 34 H 3.901916 4.645550 6.324758 6.651100 8.023913 35 H 6.056941 7.134549 9.251595 8.983150 10.017674 36 H 1.083841 2.089327 4.482139 3.886721 4.940220 37 H 4.867372 3.511250 1.080478 2.233621 2.943326 38 H 6.240295 4.874132 2.723853 2.752472 2.168444 39 H 8.188691 6.904789 5.071877 4.665328 3.412385 40 H 6.966087 6.202961 5.925814 4.637706 3.412162 41 H 4.485758 3.782131 4.074781 2.676656 2.150442 42 H 2.714338 3.908271 6.136885 5.938927 7.130697 43 H 2.765958 3.475489 5.226176 5.387142 6.700448 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417902 1.405052 0.000000 29 C 2.794378 2.430906 1.405320 0.000000 30 C 2.420241 2.795321 2.418411 1.388289 0.000000 31 C 3.727692 2.458356 1.433114 2.460769 3.729380 32 H 12.562826 13.812804 14.034322 13.027279 11.698069 33 H 9.558711 10.911325 11.471438 10.771767 9.400327 34 H 9.042467 10.324709 10.700945 9.861209 8.512252 35 H 11.272251 12.298415 12.210095 11.065718 9.919450 36 H 6.274920 7.346054 7.333758 6.231985 4.931565 37 H 2.894950 4.231795 5.284347 5.315733 4.323083 38 H 1.084478 2.132029 3.392670 3.878731 3.410641 39 H 2.150388 1.084236 2.159599 3.412681 3.879545 40 H 3.878729 3.412545 2.159610 1.084363 2.150038 41 H 3.398642 3.878613 3.403461 2.148798 1.083348 42 H 8.341696 9.490778 9.599377 8.570986 7.283698 43 H 7.719623 8.969052 9.325516 8.505313 7.178676 31 32 33 34 35 31 C 0.000000 32 H 15.394944 0.000000 33 H 12.892424 4.169136 0.000000 34 H 12.090263 5.274434 3.869446 0.000000 35 H 13.418376 6.260975 7.388606 4.275206 0.000000 36 H 8.652595 6.856913 5.466858 4.527260 5.863963 37 H 6.619932 10.761921 7.267082 7.078752 10.180098 38 H 4.588505 12.563828 9.290423 8.961640 11.553734 39 H 2.677953 14.697275 11.629938 11.141560 13.267482 40 H 2.681271 13.367032 11.398002 10.371152 11.180032 41 H 4.606706 10.951142 8.969763 7.953248 9.055221 42 H 10.923341 4.592451 3.849917 4.529273 6.157804 43 H 10.701497 5.142279 2.792803 4.526389 7.271859 36 37 38 39 40 36 H 0.000000 37 H 5.559944 0.000000 38 H 6.633763 2.224047 0.000000 39 H 8.348747 4.675258 2.455031 0.000000 40 H 6.550460 6.340273 4.963048 4.307128 0.000000 41 H 4.117762 4.805058 4.304100 4.962846 2.481656 42 H 2.702934 7.112714 8.517838 10.425242 8.903342 43 H 3.318118 6.060662 7.686936 9.793779 9.032209 41 42 43 41 H 0.000000 42 H 6.540912 0.000000 43 H 6.662016 1.782516 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102977 0.0577496 0.0546035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1262253206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000261 0.000161 -0.000101 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. B after Tr= -0.000412 0.000246 -0.000150 Rot= 1.000000 -0.000004 0.000001 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2472 2248. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 7 cycles NFock= 7 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 0.000000211 -0.000000193 -0.000000636 2 9 -0.000000315 0.000000428 0.000000526 3 9 0.000000039 0.000000445 0.000000657 4 8 -0.000000974 0.000000584 -0.000000551 5 1 0.000000673 -0.000000022 0.000000257 6 7 0.000000775 0.000000360 -0.000000014 7 7 -0.000000556 0.000000147 0.000000040 8 7 0.000000063 0.000000422 0.000000560 9 7 -0.000000683 0.000000006 -0.000000533 10 7 0.000000795 -0.000000496 0.000000534 11 6 -0.000001226 0.000000014 -0.000000768 12 6 -0.000001206 0.000000533 -0.000001141 13 6 -0.000000567 0.000000738 -0.000000826 14 6 0.000001284 -0.000001439 0.000000698 15 6 -0.000000854 0.000001480 -0.000000157 16 6 -0.000000739 0.000000174 0.000000437 17 6 -0.000000464 -0.000000540 -0.000000415 18 6 -0.000000514 0.000000506 0.000000449 19 6 -0.000000106 0.000000121 0.000000340 20 6 -0.000000798 -0.000000637 -0.000000729 21 6 -0.000000149 0.000000583 -0.000000496 22 6 -0.000000384 -0.000000157 0.000000426 23 6 0.000000787 0.000000433 0.000000715 24 6 0.000000323 -0.000000661 -0.000000232 25 6 0.000000479 -0.000000486 0.000000265 26 6 0.000000039 -0.000000273 -0.000000366 27 6 0.000000649 -0.000000494 0.000000147 28 6 0.000000514 -0.000000116 0.000000592 29 6 0.000000477 -0.000000361 0.000000208 30 6 0.000001031 -0.000000238 0.000000362 31 6 0.000000723 -0.000000737 -0.000000280 32 1 -0.000000605 0.000000564 -0.000000227 33 1 -0.000000252 0.000000280 -0.000000310 34 1 -0.000000176 0.000000148 0.000000064 35 1 -0.000000667 0.000000163 0.000000475 36 1 0.000000256 0.000000052 0.000000055 37 1 0.000000619 -0.000000254 -0.000000103 38 1 0.000000321 -0.000000374 -0.000000093 39 1 0.000000738 -0.000000406 0.000000004 40 1 0.000000467 -0.000000428 0.000000282 41 1 0.000000240 -0.000000234 0.000000133 42 1 0.000000090 0.000000281 0.000000101 43 1 -0.000000359 0.000000086 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000956 RMS 0.000000235 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= 4.38D-10 DEPred=-9.14D-10 R=-4.80D-01 Trust test=-4.80D-01 RLast= 9.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00309 0.00545 0.00936 0.01076 Eigenvalues --- 0.01223 0.01460 0.01486 0.01613 0.01732 Eigenvalues --- 0.01766 0.01778 0.01942 0.01996 0.02015 Eigenvalues --- 0.02018 0.02055 0.02084 0.02091 0.02127 Eigenvalues --- 0.02130 0.02147 0.02160 0.02165 0.02200 Eigenvalues --- 0.02233 0.02262 0.02317 0.02382 0.02439 Eigenvalues --- 0.02448 0.02671 0.03489 0.04464 0.04687 Eigenvalues --- 0.05496 0.06196 0.06327 0.06886 0.07727 Eigenvalues --- 0.07906 0.07965 0.09458 0.12828 0.13378 Eigenvalues --- 0.15493 0.15642 0.15854 0.15982 0.15988 Eigenvalues --- 0.16001 0.16002 0.16007 0.16032 0.16120 Eigenvalues --- 0.16454 0.17413 0.19573 0.20341 0.22011 Eigenvalues --- 0.22526 0.22926 0.23204 0.23593 0.23744 Eigenvalues --- 0.23986 0.24161 0.24432 0.24730 0.24968 Eigenvalues --- 0.25027 0.25066 0.25197 0.25728 0.25788 Eigenvalues --- 0.26152 0.27552 0.31043 0.32406 0.33712 Eigenvalues --- 0.34180 0.34538 0.35006 0.35089 0.35305 Eigenvalues --- 0.35379 0.35396 0.35474 0.35571 0.35635 Eigenvalues --- 0.35881 0.35932 0.36245 0.36489 0.38601 Eigenvalues --- 0.38907 0.39289 0.40446 0.41291 0.41902 Eigenvalues --- 0.42694 0.43297 0.44015 0.44137 0.44898 Eigenvalues --- 0.45179 0.45843 0.46056 0.46108 0.48232 Eigenvalues --- 0.48663 0.49602 0.50674 0.50768 0.50944 Eigenvalues --- 0.52416 0.53155 0.53991 0.54696 0.55095 Eigenvalues --- 0.58819 0.64750 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.35057133D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.60394 1.60394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053080 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38918 0.00000 -0.00002 0.00002 -0.00000 3.38917 R2 3.22374 0.00000 0.00001 -0.00000 0.00001 3.22375 R3 2.55392 -0.00000 0.00000 -0.00001 -0.00000 2.55392 R4 2.59600 0.00000 -0.00002 0.00003 0.00000 2.59601 R5 1.83071 -0.00000 0.00001 -0.00001 -0.00001 1.83071 R6 2.68629 -0.00000 -0.00004 0.00003 -0.00001 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00001 -0.00001 -0.00000 2.49829 R9 2.57694 -0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 0.00000 -0.00001 0.00001 0.00000 2.55916 R12 2.73637 -0.00000 0.00000 -0.00001 -0.00000 2.73636 R13 2.53776 -0.00000 -0.00001 0.00000 -0.00001 2.53775 R14 2.54869 0.00000 0.00001 -0.00001 0.00000 2.54869 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00001 -0.00000 -0.00001 2.94395 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R21 2.97891 0.00000 0.00007 -0.00004 0.00003 2.97894 R22 2.80279 -0.00000 -0.00002 0.00002 -0.00001 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00001 -0.00000 -0.00001 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00001 2.64748 R28 2.60385 0.00000 -0.00001 0.00001 0.00000 2.60385 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00001 -0.00001 0.00000 2.58235 R31 2.62053 0.00000 0.00001 -0.00001 0.00000 2.62054 R32 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 -0.00001 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 -0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00001 -0.00000 2.70819 R44 2.62349 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00002 -0.00000 0.00001 1.90049 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 0.00000 -0.00000 0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 0.00000 1.91092 A6 2.10905 0.00000 0.00001 -0.00001 0.00000 2.10906 A7 2.26288 0.00000 -0.00002 0.00001 -0.00000 2.26288 A8 1.96625 -0.00000 -0.00000 0.00000 0.00000 1.96625 A9 2.01304 -0.00000 0.00000 -0.00000 0.00000 2.01304 A10 2.14931 0.00000 -0.00000 0.00001 0.00000 2.14932 A11 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.21353 -0.00000 -0.00001 0.00001 -0.00000 2.21353 A14 2.14148 -0.00000 0.00001 -0.00001 0.00000 2.14148 A15 1.97282 -0.00000 -0.00000 -0.00000 -0.00000 1.97282 A16 1.87445 0.00000 0.00001 0.00001 0.00001 1.87447 A17 1.90710 -0.00000 -0.00002 0.00001 -0.00001 1.90709 A18 1.91510 0.00000 0.00001 0.00000 0.00001 1.91511 A19 1.88019 -0.00000 -0.00000 -0.00001 -0.00001 1.88018 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00002 -0.00002 0.00000 1.83188 A22 1.94565 0.00000 -0.00000 0.00001 0.00000 1.94565 A23 1.95374 0.00000 0.00003 -0.00002 0.00001 1.95376 A24 1.93227 0.00000 -0.00001 0.00002 0.00001 1.93228 A25 1.93928 0.00000 0.00003 -0.00000 0.00003 1.93931 A26 1.86268 -0.00000 -0.00007 0.00002 -0.00005 1.86263 A27 2.09779 -0.00000 -0.00002 0.00001 -0.00001 2.09778 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11896 A29 2.06508 0.00000 0.00002 -0.00001 0.00001 2.06508 A30 2.08256 -0.00000 -0.00001 0.00001 -0.00000 2.08255 A31 2.13103 -0.00000 0.00002 -0.00001 0.00001 2.13103 A32 2.06776 0.00000 -0.00001 0.00000 -0.00000 2.06776 A33 2.06685 0.00000 0.00000 -0.00000 0.00000 2.06686 A34 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08844 A35 2.12622 -0.00000 -0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00001 2.04817 A37 2.07858 -0.00000 -0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 -0.00000 0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00001 -0.00001 -0.00001 2.12824 A40 2.06430 -0.00000 0.00001 -0.00002 -0.00000 2.06430 A41 2.10575 0.00000 0.00001 -0.00001 0.00000 2.10575 A42 2.11218 0.00000 -0.00002 0.00002 0.00000 2.11218 A43 2.23967 -0.00000 0.00001 -0.00001 0.00000 2.23967 A44 2.03740 0.00000 -0.00000 -0.00000 -0.00001 2.03740 A45 2.00610 0.00000 -0.00001 0.00001 0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 0.00000 1.95942 A47 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 -0.00000 0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 -0.00000 0.00000 -0.00000 1.94932 A50 2.09987 -0.00000 -0.00001 0.00000 -0.00001 2.09986 A51 2.23396 0.00000 0.00002 -0.00001 0.00001 2.23397 A52 2.00008 0.00000 -0.00000 0.00000 -0.00000 2.00008 A53 2.09257 0.00000 -0.00001 0.00000 -0.00001 2.09256 A54 2.19049 -0.00000 0.00002 -0.00001 0.00001 2.19050 A55 2.12446 -0.00000 0.00000 0.00000 0.00001 2.12446 A56 2.08405 -0.00000 0.00000 -0.00000 -0.00000 2.08405 A57 2.07468 0.00000 -0.00000 -0.00000 -0.00000 2.07468 A58 2.10851 -0.00000 0.00000 -0.00000 0.00000 2.10851 A59 2.10492 0.00000 0.00000 0.00000 0.00001 2.10492 A60 2.06975 0.00000 -0.00000 -0.00000 -0.00001 2.06974 A61 2.09224 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 -0.00000 0.00000 -0.00000 2.09088 A64 2.09021 -0.00000 -0.00000 -0.00000 -0.00000 2.09021 A65 2.09495 0.00000 0.00000 -0.00000 0.00000 2.09495 A66 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 -0.00000 0.00000 -0.00000 2.09980 A70 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 -0.00000 0.00000 -0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14142 0.00000 0.00000 0.00000 0.00001 3.14143 D1 -0.00503 -0.00000 0.00001 -0.00002 -0.00000 -0.00504 D2 3.09126 -0.00000 0.00000 -0.00001 -0.00000 3.09126 D3 -0.00148 0.00000 0.00000 0.00001 0.00002 -0.00147 D4 3.13272 0.00000 0.00008 0.00001 0.00008 3.13281 D5 -2.91809 -0.00000 0.00010 -0.00006 0.00005 -2.91805 D6 -0.82544 0.00000 0.00010 -0.00004 0.00006 -0.82538 D7 1.25960 -0.00000 0.00004 -0.00003 0.00000 1.25960 D8 0.00277 0.00000 0.00001 0.00002 0.00002 0.00280 D9 3.13734 0.00000 -0.00000 0.00001 0.00001 3.13735 D10 -0.00460 -0.00000 -0.00001 -0.00002 -0.00003 -0.00462 D11 3.13426 -0.00000 0.00000 -0.00001 -0.00000 3.13426 D12 -0.00306 -0.00000 -0.00000 0.00000 -0.00000 -0.00306 D13 -3.11936 -0.00000 0.00003 -0.00002 0.00001 -3.11935 D14 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 D15 -3.13453 0.00000 0.00001 -0.00000 0.00001 -3.13453 D16 0.00509 0.00000 0.00001 0.00001 0.00002 0.00511 D17 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 D18 3.11848 0.00000 -0.00003 0.00003 0.00000 3.11848 D19 -0.02052 -0.00000 -0.00004 0.00002 -0.00002 -0.02054 D20 1.79971 0.00000 -0.00010 0.00003 -0.00006 1.79965 D21 -0.31512 -0.00000 -0.00011 0.00002 -0.00009 -0.31521 D22 -2.39008 -0.00000 -0.00011 0.00002 -0.00009 -2.39016 D23 -1.31091 0.00000 -0.00005 0.00001 -0.00005 -1.31095 D24 2.85744 -0.00000 -0.00007 -0.00000 -0.00007 2.85737 D25 0.78249 -0.00000 -0.00007 -0.00000 -0.00007 0.78242 D26 0.01043 0.00000 -0.00003 0.00001 -0.00001 0.01042 D27 -3.08771 -0.00000 -0.00002 0.00001 -0.00001 -3.08772 D28 -0.01187 0.00000 0.00003 -0.00000 0.00002 -0.01185 D29 3.13929 0.00000 -0.00000 -0.00001 -0.00001 3.13928 D30 1.12419 -0.00000 0.00003 -0.00008 -0.00006 1.12414 D31 -0.97735 -0.00000 0.00003 -0.00009 -0.00006 -0.97741 D32 -3.04398 0.00000 0.00010 -0.00012 -0.00002 -3.04400 D33 -3.06732 0.00000 0.00004 -0.00008 -0.00003 -3.06736 D34 1.11432 -0.00000 0.00004 -0.00008 -0.00004 1.11428 D35 -0.95231 0.00000 0.00011 -0.00011 0.00000 -0.95230 D36 -0.98456 0.00000 0.00005 -0.00008 -0.00003 -0.98459 D37 -3.08610 -0.00000 0.00005 -0.00009 -0.00004 -3.08614 D38 1.13046 0.00000 0.00012 -0.00012 0.00000 1.13046 D39 -0.05038 0.00000 0.00005 -0.00000 0.00005 -0.05034 D40 -3.13486 -0.00000 0.00004 0.00000 0.00005 -3.13481 D41 1.98193 -0.00000 0.00007 -0.00001 0.00006 1.98198 D42 -1.10255 -0.00000 0.00006 -0.00000 0.00006 -1.10249 D43 -2.18864 0.00000 0.00006 0.00001 0.00006 -2.18857 D44 1.01007 0.00000 0.00005 0.00001 0.00007 1.01014 D45 0.12427 -0.00000 -0.00025 0.00008 -0.00017 0.12410 D46 -3.01028 -0.00000 -0.00016 0.00006 -0.00010 -3.01039 D47 -1.91760 -0.00000 -0.00031 0.00011 -0.00020 -1.91780 D48 1.23103 -0.00000 -0.00022 0.00009 -0.00013 1.23090 D49 2.25744 -0.00000 -0.00028 0.00009 -0.00019 2.25725 D50 -0.87712 -0.00000 -0.00019 0.00006 -0.00013 -0.87724 D51 -3.10699 0.00000 0.00000 0.00000 0.00001 -3.10698 D52 -0.03164 -0.00000 -0.00004 0.00002 -0.00002 -0.03167 D53 -0.02077 0.00000 0.00001 -0.00000 0.00000 -0.02076 D54 3.05457 -0.00000 -0.00004 0.00001 -0.00002 3.05455 D55 0.05744 -0.00000 0.00002 -0.00002 0.00000 0.05745 D56 -3.13067 0.00000 0.00002 -0.00002 0.00000 -3.13067 D57 -3.02807 -0.00000 0.00002 -0.00001 0.00000 -3.02807 D58 0.06700 0.00000 0.00001 -0.00001 0.00000 0.06700 D59 -3.13531 0.00000 -0.00001 0.00001 -0.00000 -3.13531 D60 -0.05613 -0.00000 -0.00002 0.00001 -0.00002 -0.05615 D61 0.07012 0.00000 0.00003 -0.00000 0.00003 0.07015 D62 -3.13388 -0.00000 0.00002 -0.00001 0.00001 -3.13387 D63 -3.11905 -0.00000 0.00001 -0.00000 0.00001 -3.11904 D64 0.08941 0.00000 0.00004 -0.00002 0.00002 0.08943 D65 0.08570 0.00000 0.00002 0.00000 0.00003 0.08573 D66 -2.98902 0.00000 0.00005 -0.00001 0.00004 -2.98898 D67 -0.03891 -0.00000 -0.00001 -0.00001 -0.00002 -0.03893 D68 3.03266 -0.00000 -0.00003 0.00000 -0.00003 3.03263 D69 3.05699 0.00000 -0.00002 0.00002 0.00000 3.05699 D70 -0.03698 -0.00000 -0.00001 0.00002 0.00001 -0.03697 D71 0.06668 0.00000 0.00016 -0.00005 0.00011 0.06679 D72 -3.12438 0.00000 0.00015 -0.00004 0.00011 -3.12427 D73 -3.08184 -0.00000 0.00007 -0.00002 0.00005 -3.08179 D74 0.01028 0.00000 0.00006 -0.00001 0.00005 0.01033 D75 0.00785 -0.00000 -0.00002 -0.00001 -0.00003 0.00782 D76 3.13925 -0.00000 0.00002 -0.00000 0.00001 3.13927 D77 -3.12565 -0.00000 -0.00010 -0.00000 -0.00010 -3.12575 D78 0.00575 -0.00000 -0.00006 0.00000 -0.00006 0.00569 D79 -3.08092 -0.00000 -0.00068 -0.00008 -0.00076 -3.08168 D80 0.06036 -0.00000 -0.00067 -0.00008 -0.00074 0.05961 D81 0.07136 -0.00000 -0.00072 -0.00008 -0.00080 0.07056 D82 -3.07055 -0.00000 -0.00070 -0.00008 -0.00079 -3.07133 D83 -3.13917 -0.00000 -0.00002 -0.00000 -0.00002 -3.13918 D84 0.00808 -0.00000 -0.00007 -0.00001 -0.00008 0.00800 D85 0.00274 -0.00000 -0.00003 -0.00000 -0.00003 0.00271 D86 -3.13320 -0.00000 -0.00008 -0.00001 -0.00009 -3.13329 D87 3.13939 0.00000 0.00001 0.00000 0.00002 3.13941 D88 -0.00139 0.00000 0.00001 0.00000 0.00001 -0.00137 D89 -0.00251 0.00000 0.00003 0.00000 0.00003 -0.00248 D90 3.13990 0.00000 0.00003 0.00000 0.00003 3.13993 D91 -0.00102 0.00000 0.00001 -0.00000 0.00001 -0.00101 D92 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14062 D93 3.13503 0.00000 0.00006 0.00001 0.00007 3.13510 D94 -0.00456 0.00000 0.00004 0.00000 0.00005 -0.00451 D95 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13863 0.00000 0.00003 0.00000 0.00003 3.13867 D98 -0.00202 0.00000 0.00002 0.00000 0.00002 -0.00200 D99 0.00120 -0.00000 -0.00001 -0.00000 -0.00001 0.00119 D100 -3.14096 -0.00000 -0.00001 0.00000 -0.00001 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D103 0.00056 -0.00000 -0.00001 -0.00000 -0.00001 0.00055 D104 3.14133 -0.00000 -0.00001 -0.00000 -0.00001 3.14132 D105 -3.14047 -0.00000 -0.00001 -0.00000 -0.00001 -3.14048 D106 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003235 0.000006 NO RMS Displacement 0.000531 0.000004 NO Predicted change in Energy=-1.790698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177011 5.322865 7.730706 2 9 0 -0.341360 7.440234 1.383641 3 9 0 2.915875 10.185430 4.810328 4 8 0 2.685898 5.923695 5.016315 5 1 0 1.734722 5.741422 4.992811 6 7 0 5.232794 6.059631 1.634825 7 7 0 4.966864 8.136837 2.516352 8 7 0 4.760994 7.180631 3.466531 9 7 0 1.865921 7.708041 8.759962 10 7 0 -0.069064 9.176284 15.990291 11 6 0 5.244797 7.411421 1.444573 12 6 0 4.921527 5.954083 2.915355 13 6 0 4.395656 7.545082 4.819478 14 6 0 2.883014 7.327504 5.122023 15 6 0 1.989086 8.115200 4.089829 16 6 0 1.183983 7.418202 3.178755 17 6 0 0.434357 8.130373 2.248775 18 6 0 0.408427 9.531072 2.237616 19 6 0 1.238221 10.186671 3.120921 20 6 0 2.025931 9.511114 4.010029 21 6 0 2.528918 7.836986 6.469184 22 6 0 2.184926 7.111540 7.599852 23 6 0 1.744600 5.481134 9.373320 24 6 0 1.628041 6.824119 9.750474 25 6 0 1.265903 7.308154 11.097366 26 6 0 1.079427 6.425150 12.174411 27 6 0 0.736158 6.900996 13.432984 28 6 0 0.572984 8.281273 13.638850 29 6 0 0.759514 9.172993 12.568820 30 6 0 1.102332 8.687271 11.314271 31 6 0 0.218718 8.775986 14.936373 32 1 0 5.470259 7.872521 0.492981 33 1 0 4.800252 5.040974 3.478801 34 1 0 1.170340 6.336709 3.133328 35 1 0 -0.299850 10.042006 1.588443 36 1 0 2.529298 8.913008 6.599137 37 1 0 1.589322 4.603013 9.983421 38 1 0 1.206000 5.356448 12.040453 39 1 0 0.595069 6.212669 14.258736 40 1 0 0.634184 10.238305 12.727701 41 1 0 1.247253 9.369586 10.485364 42 1 0 4.649680 8.594024 4.953573 43 1 0 4.967017 6.935343 5.524039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149173 0.000000 3 F 5.720058 5.466980 0.000000 4 O 2.826284 4.965935 4.272904 0.000000 5 H 2.804796 4.496909 4.601916 0.968768 0.000000 6 N 6.858600 5.748073 5.698609 4.235520 4.859406 7 N 6.549138 5.472251 3.696703 4.043590 4.724151 8 N 5.320850 5.517231 3.773469 2.878844 3.682278 9 N 2.616335 7.704150 4.779065 4.227427 4.251615 10 N 9.386929 14.711977 11.615499 11.772735 11.661753 11 C 7.299921 5.586564 4.944422 4.638819 5.263033 12 C 5.578388 5.679153 5.051521 3.068061 3.810089 13 C 4.282041 5.852802 3.026759 2.364511 3.219286 14 C 3.364854 4.938096 2.875061 1.421517 1.962378 15 C 4.592215 3.634558 2.379897 2.479238 2.552430 16 C 5.108502 2.355757 3.649525 2.804626 2.530949 17 C 6.400821 1.351475 4.116157 4.195014 3.863647 18 C 7.142193 2.379718 3.651620 5.091288 4.869456 19 C 6.766687 3.613328 2.380887 4.884799 4.848786 20 C 5.604257 4.097624 1.373747 3.783880 3.906564 21 C 2.834798 5.853089 2.901160 2.407520 2.683620 22 C 1.793472 6.717994 4.214799 2.887319 2.979357 23 C 1.705934 8.486712 6.657566 4.479441 4.388246 24 C 2.575770 8.617542 6.112444 4.933770 4.880468 25 C 4.013214 9.846684 7.108303 6.396271 6.319812 26 C 4.708104 10.931137 8.470064 7.353268 7.243775 27 C 6.089543 12.109439 9.480975 8.694649 8.577778 28 C 6.799357 12.318017 9.330475 9.185352 9.085950 29 C 6.343511 11.372010 8.115980 8.444479 8.373925 30 C 5.031511 10.112209 6.916263 7.057569 7.002771 31 C 8.226822 13.629912 10.573457 10.612733 10.506250 32 H 8.350502 5.895342 5.523939 5.657839 6.224491 33 H 5.003953 6.048332 5.638197 2.759282 3.490032 34 H 4.814266 2.562110 4.546633 2.452171 2.032381 35 H 8.132191 2.610150 4.554339 6.133962 5.850148 36 H 3.780698 6.132793 2.228977 3.386125 3.642883 37 H 2.436861 9.259243 7.725543 5.255361 5.120869 38 H 4.417908 10.968324 8.861007 7.200720 7.077924 39 H 6.775653 12.967340 10.509110 9.480370 9.347634 40 H 7.177174 11.724701 8.239764 9.071432 9.014526 41 H 4.982825 9.438616 5.971260 6.622263 6.600708 42 H 4.952478 6.243888 2.357790 3.315273 4.078708 43 H 3.905585 6.751050 3.908917 2.546511 3.486457 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363654 0.000000 9 N 8.051127 6.984438 6.056403 0.000000 10 N 15.617382 14.421791 13.570433 7.627422 0.000000 11 C 1.365165 1.323702 2.091804 8.063479 15.586205 12 C 1.322038 2.219387 1.354248 6.824407 14.361147 13 C 3.612392 2.445576 1.448020 4.685458 12.140082 14 C 4.391983 3.433216 2.507794 3.796562 11.412800 15 C 4.557856 3.368005 2.990885 4.689465 12.123649 16 C 4.541178 3.907096 3.596423 5.630179 12.992168 17 C 5.262120 4.540403 4.593988 6.680066 13.790454 18 C 5.974008 4.775032 5.097023 6.927389 13.765534 19 C 5.932752 4.297685 4.643883 6.191639 12.974998 20 C 5.276201 3.573345 3.634158 5.083162 12.166667 21 C 5.817298 4.653855 3.798537 2.388274 9.959654 22 C 6.780675 5.884928 4.870856 1.342920 8.929900 23 C 8.508023 8.028310 6.846684 2.313016 7.792805 24 C 8.913049 8.074868 7.030678 1.348711 6.881000 25 C 10.336087 9.381771 8.394138 2.446097 5.404883 26 C 11.334326 10.550837 9.484296 3.731334 4.842386 27 C 12.654019 11.772809 10.752102 4.874918 3.516409 28 C 13.066987 11.959808 11.055629 5.079748 2.596640 29 C 12.217017 10.946576 10.140661 4.228194 3.520371 30 C 10.846975 9.625017 8.788788 2.840151 4.845252 31 C 14.472412 13.312037 12.439240 6.480883 1.163529 32 H 2.155636 2.101737 3.134289 9.020048 16.509104 33 H 2.150582 3.246296 2.140053 6.604105 14.048075 34 H 4.338872 4.246730 3.703515 5.832958 13.225007 35 H 6.817009 5.677055 6.109568 7.846568 14.429690 36 H 6.332065 4.818019 4.218390 2.561479 9.747541 37 H 9.224731 8.924843 7.692429 3.348815 7.729653 38 H 11.179741 10.610521 9.459268 4.089879 5.640758 39 H 13.449723 12.676695 11.608771 5.838469 3.496050 40 H 12.714575 11.289816 10.590052 4.864398 3.502419 41 H 10.255358 8.880334 8.148737 2.473964 5.663415 42 H 4.216308 2.499935 2.054596 4.798215 12.017267 43 H 3.995434 3.238791 2.082295 4.548082 11.829047 11 12 13 14 15 11 C 0.000000 12 C 2.095600 0.000000 13 C 3.482656 2.536436 0.000000 14 C 4.371350 3.303211 1.557870 0.000000 15 C 4.253510 3.827405 2.578565 1.576387 0.000000 16 C 4.415614 4.022718 3.608727 2.582871 1.401447 17 C 4.929906 5.031428 4.758463 3.859543 2.409750 18 C 5.339693 5.798470 5.148608 4.393073 2.816712 19 C 5.154106 5.614607 4.453368 3.858056 2.406985 20 C 4.620755 4.715428 3.183722 2.596011 1.398678 21 C 5.727462 4.679701 2.508275 1.483172 2.455636 22 C 6.880421 5.547360 3.578514 2.583332 3.655947 23 C 8.879326 7.212618 5.659104 4.772693 5.908752 24 C 9.078207 7.636941 5.700368 4.821920 5.817228 25 C 10.441201 9.063244 7.018786 6.190327 7.090831 26 C 11.552164 10.035625 8.145346 7.335077 8.309285 27 C 12.818361 11.359335 9.380792 8.594358 9.504666 28 C 13.087509 11.803347 9.640339 8.875938 9.654881 29 C 12.123109 10.994232 8.713433 7.960520 8.632732 30 C 10.779552 9.622804 7.371086 6.585114 7.301106 31 C 14.462095 13.213040 11.014241 10.272198 11.009921 32 H 1.081190 3.138377 4.469963 5.330939 5.011465 33 H 3.155111 1.079790 2.869089 3.406493 4.210330 34 H 4.539615 3.776946 3.834831 2.805323 2.179053 35 H 6.138713 6.762736 6.222700 5.475886 3.899839 36 H 6.016497 5.296060 2.919195 2.195633 2.687927 37 H 9.703689 7.930103 6.572487 5.720986 6.872386 38 H 11.524213 9.870650 8.191856 7.386617 8.452003 39 H 13.684289 12.143204 10.262523 9.484571 10.438849 40 H 12.512315 11.533344 9.161993 8.448453 8.997565 41 H 10.077236 9.081354 6.733760 5.967516 6.559472 42 H 3.750440 3.346270 1.087561 2.180265 2.837973 43 H 4.116535 2.787503 1.092997 2.158350 3.509572 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439559 1.400984 0.000000 19 C 2.769605 2.373858 1.377896 0.000000 20 C 2.404199 2.746192 2.399618 1.366520 0.000000 21 C 3.579267 4.720711 5.027183 4.289264 3.017141 22 C 4.543349 5.721585 6.145214 5.514844 4.320887 23 C 6.514534 7.713257 8.312979 7.841620 6.714520 24 C 6.613442 7.707572 8.078248 7.443769 6.350667 25 C 7.919799 8.925529 9.174519 8.479994 7.460631 26 C 9.050907 10.091687 10.432492 9.805098 8.779304 27 C 10.277026 11.255620 11.504824 10.834500 9.862470 28 C 10.513411 11.391918 11.470711 10.709805 9.815181 29 C 9.562049 10.377674 10.343368 9.514174 8.658582 30 C 8.234308 9.107115 9.142164 8.330526 7.408354 31 C 11.875054 12.705844 12.722601 11.942962 11.099164 32 H 5.078577 5.339440 5.605059 5.492859 5.188257 33 H 4.338045 5.488022 6.402316 6.268520 5.287836 34 H 1.082532 2.131040 3.403933 3.850580 3.402570 35 H 3.408108 2.151614 1.088180 2.176024 3.399291 36 H 3.967787 4.891518 4.889066 3.922638 2.704550 37 H 7.375165 8.579100 9.256228 8.854062 7.743481 38 H 9.098407 10.206226 10.684532 10.143478 9.078615 39 H 11.160919 12.163165 12.472127 11.843026 10.861082 40 H 9.971842 10.690706 10.516322 9.625890 8.857967 41 H 7.562965 8.368862 8.291867 7.409638 6.523522 42 H 4.067382 5.029897 5.122764 4.187266 2.935199 43 H 4.477148 5.718432 6.190245 5.500003 4.192471 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820890 2.448939 0.000000 24 C 3.550260 2.240069 1.399800 0.000000 25 C 4.826483 3.621583 2.557242 1.476330 0.000000 26 C 6.053423 4.756034 3.029808 2.517067 1.405168 27 C 7.251523 6.014041 4.417447 3.789756 2.429305 28 C 7.444944 6.358942 5.235286 4.284381 2.808246 29 C 6.490090 5.565253 4.981108 3.770229 2.428834 30 C 5.121816 4.177541 3.802514 2.488607 1.405620 31 C 8.826780 7.775661 6.643187 5.717476 4.241357 32 H 6.660912 7.866392 9.922686 10.077845 11.421388 33 H 4.681776 5.301908 6.654029 7.250959 8.699095 34 H 3.901859 4.645383 6.324499 6.650841 8.023636 35 H 6.056870 7.134338 9.251251 8.982779 10.017242 36 H 1.083841 2.089332 4.482142 3.886727 4.940221 37 H 4.867370 3.511246 1.080477 2.233623 2.943341 38 H 6.240370 4.874175 2.723827 2.752486 2.168446 39 H 8.188731 6.904807 5.071869 4.665333 3.412385 40 H 6.966017 6.202927 5.925840 4.637705 3.412162 41 H 4.485670 3.782088 4.074807 2.676652 2.150441 42 H 2.714371 3.908396 6.137079 5.939118 7.130890 43 H 2.765970 3.475640 5.226439 5.387382 6.700687 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794377 2.430904 1.405319 0.000000 30 C 2.420239 2.795319 2.418411 1.388288 0.000000 31 C 3.727691 2.458355 1.433112 2.460769 3.729379 32 H 12.563045 13.813011 14.034396 13.027212 11.697988 33 H 9.558981 10.911567 11.471527 10.771703 9.400249 34 H 9.041973 10.324237 10.700662 9.861126 8.512203 35 H 11.271503 12.297659 12.209600 11.065537 9.919332 36 H 6.274970 7.346088 7.333745 6.231921 4.931498 37 H 2.894930 4.231797 5.284383 5.315786 4.323133 38 H 1.084477 2.132024 3.392667 3.878729 3.410641 39 H 2.150386 1.084235 2.159599 3.412679 3.879542 40 H 3.878727 3.412544 2.159609 1.084362 2.150036 41 H 3.398639 3.878610 3.403460 2.148796 1.083348 42 H 8.342135 9.491175 9.599547 8.570915 7.283601 43 H 7.720176 8.969547 9.325729 8.505240 7.178567 31 32 33 34 35 31 C 0.000000 32 H 15.395016 0.000000 33 H 12.892507 4.169135 0.000000 34 H 12.089977 5.274415 3.869696 0.000000 35 H 13.417860 6.261059 7.388830 4.275202 0.000000 36 H 8.652575 6.856895 5.466843 4.527242 5.863938 37 H 6.619970 10.761961 7.267184 7.078490 10.179748 38 H 4.588499 12.564181 9.290858 8.960975 11.552772 39 H 2.677952 14.697571 11.630281 11.140962 13.266538 40 H 2.681272 13.366860 11.397830 10.371206 11.180073 41 H 4.606704 10.950923 8.969538 7.953408 9.055434 42 H 10.923499 4.592472 3.849907 4.529302 6.157809 43 H 10.701698 5.142285 2.792748 4.526436 7.271875 36 37 38 39 40 36 H 0.000000 37 H 5.559945 0.000000 38 H 6.633864 2.223956 0.000000 39 H 8.348804 4.675238 2.455022 0.000000 40 H 6.550356 6.340338 4.963045 4.307127 0.000000 41 H 4.117628 4.805119 4.304100 4.962842 2.481653 42 H 2.702897 7.112898 8.518491 10.425775 8.903086 43 H 3.318052 6.060914 7.687770 9.794444 9.031930 41 42 43 41 H 0.000000 42 H 6.540544 0.000000 43 H 6.661602 1.782514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102891 0.0577502 0.0546048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1300010907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000638 -0.000370 0.000212 Rot= 1.000000 0.000006 -0.000002 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3300 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 0.000000017 0.000001281 2 9 -0.000000609 0.000000153 -0.000000059 3 9 -0.000000737 -0.000000055 -0.000000102 4 8 0.000001758 0.000000060 -0.000000228 5 1 -0.000002453 0.000000042 -0.000000038 6 7 -0.000002784 0.000000211 -0.000001345 7 7 -0.000001014 -0.000000135 -0.000001281 8 7 -0.000000989 0.000000260 -0.000000764 9 7 0.000000581 -0.000000828 -0.000000250 10 7 0.000000824 -0.000000683 -0.000000188 11 6 0.000001556 0.000001741 0.000000326 12 6 0.000001714 0.000000550 0.000000484 13 6 0.000000330 -0.000001211 0.000001097 14 6 -0.000002513 0.000002982 -0.000000865 15 6 0.000001162 -0.000002893 0.000000363 16 6 -0.000000307 0.000000697 -0.000000793 17 6 -0.000000158 0.000000897 0.000000922 18 6 -0.000000097 -0.000000132 0.000000105 19 6 -0.000001104 -0.000000353 0.000000293 20 6 0.000000290 0.000001507 0.000000379 21 6 -0.000000069 -0.000001181 -0.000000820 22 6 0.000000480 0.000001071 -0.000000076 23 6 0.000000118 -0.000000181 -0.000001321 24 6 -0.000000192 -0.000000080 0.000001457 25 6 0.000000558 0.000000097 -0.000000119 26 6 0.000000579 -0.000000158 -0.000000269 27 6 0.000000662 0.000000231 0.000000126 28 6 0.000000697 -0.000001097 -0.000000657 29 6 0.000000364 -0.000000392 0.000000363 30 6 0.000000724 -0.000000723 0.000000069 31 6 0.000000544 -0.000000185 0.000001474 32 1 -0.000000551 0.000000294 -0.000000669 33 1 -0.000000308 0.000000437 -0.000000273 34 1 -0.000000538 0.000000033 0.000000495 35 1 -0.000000770 0.000000311 0.000000248 36 1 -0.000000568 0.000000297 0.000000084 37 1 0.000000607 -0.000000491 -0.000000173 38 1 0.000000260 -0.000000454 0.000000124 39 1 0.000000666 -0.000000672 0.000000344 40 1 0.000000429 -0.000000157 0.000000362 41 1 0.000000217 -0.000000118 0.000000142 42 1 -0.000000500 0.000000226 -0.000000338 43 1 0.000000686 0.000000064 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002982 RMS 0.000000852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002312 RMS 0.000000443 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= -1.24D-09 DEPred=-1.79D-09 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.64D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00338 0.00425 0.00941 0.01079 Eigenvalues --- 0.01244 0.01462 0.01491 0.01610 0.01732 Eigenvalues --- 0.01765 0.01788 0.01945 0.02012 0.02018 Eigenvalues --- 0.02043 0.02083 0.02087 0.02112 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02165 0.02209 Eigenvalues --- 0.02243 0.02268 0.02316 0.02410 0.02445 Eigenvalues --- 0.02468 0.02664 0.03516 0.04587 0.04729 Eigenvalues --- 0.05492 0.06284 0.06359 0.06762 0.07823 Eigenvalues --- 0.07920 0.07964 0.09493 0.12825 0.13408 Eigenvalues --- 0.15625 0.15778 0.15849 0.15986 0.15988 Eigenvalues --- 0.16002 0.16003 0.16008 0.16039 0.16122 Eigenvalues --- 0.16518 0.17545 0.20215 0.20497 0.22030 Eigenvalues --- 0.22668 0.22983 0.23301 0.23607 0.23783 Eigenvalues --- 0.24002 0.24191 0.24427 0.24834 0.25007 Eigenvalues --- 0.25031 0.25079 0.25202 0.25731 0.25786 Eigenvalues --- 0.26222 0.27781 0.31247 0.32686 0.33636 Eigenvalues --- 0.34386 0.34720 0.35005 0.35080 0.35309 Eigenvalues --- 0.35375 0.35397 0.35476 0.35572 0.35655 Eigenvalues --- 0.35904 0.35916 0.36389 0.37115 0.38505 Eigenvalues --- 0.39079 0.39575 0.40528 0.41299 0.41907 Eigenvalues --- 0.42677 0.43239 0.44092 0.44409 0.44898 Eigenvalues --- 0.45210 0.45835 0.46051 0.46124 0.48298 Eigenvalues --- 0.48610 0.49705 0.50669 0.50819 0.51147 Eigenvalues --- 0.52435 0.53169 0.53507 0.54674 0.55025 Eigenvalues --- 0.58987 0.64903 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.08981132D-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: 1.33066 -0.33066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017281 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 3.38917 0.00000 -0.00000 0.00000 0.00000 3.38917 R2 3.22375 -0.00000 0.00000 -0.00000 0.00000 3.22375 R3 2.55392 0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.83071 0.00000 -0.00000 0.00001 0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 -0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54869 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94395 0.00000 -0.00000 0.00001 0.00000 2.94395 R19 2.05519 -0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.97894 -0.00000 0.00001 -0.00001 0.00000 2.97894 R22 2.80279 0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64748 -0.00000 0.00000 -0.00000 0.00000 2.64748 R28 2.60385 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 -0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04937 0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 -0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 -0.00000 0.00000 0.00000 1.54964 A2 1.90049 -0.00000 0.00000 -0.00001 -0.00000 1.90049 A3 1.78863 0.00000 -0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 -0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 -0.00000 0.00000 0.00000 2.26288 A8 1.96625 0.00000 0.00000 0.00000 0.00000 1.96625 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 0.00000 0.00000 2.12081 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 -0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 -0.00000 0.00001 0.00000 1.97282 A16 1.87447 -0.00000 0.00000 -0.00001 -0.00000 1.87446 A17 1.90709 0.00000 -0.00000 0.00001 0.00000 1.90709 A18 1.91511 -0.00000 0.00000 -0.00001 -0.00000 1.91511 A19 1.88018 0.00000 -0.00000 0.00001 0.00000 1.88018 A20 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91396 A21 1.83188 0.00000 0.00000 -0.00000 0.00000 1.83188 A22 1.94565 -0.00000 0.00000 -0.00001 -0.00000 1.94564 A23 1.95376 0.00000 0.00000 -0.00000 0.00000 1.95376 A24 1.93228 -0.00000 0.00000 -0.00000 0.00000 1.93228 A25 1.93931 -0.00000 0.00001 -0.00001 0.00000 1.93931 A26 1.86263 0.00000 -0.00002 0.00002 -0.00000 1.86263 A27 2.09778 0.00000 -0.00000 0.00000 -0.00000 2.09778 A28 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A29 2.06508 -0.00000 0.00000 -0.00000 0.00000 2.06508 A30 2.08255 0.00000 -0.00000 0.00000 -0.00000 2.08255 A31 2.13103 -0.00000 0.00000 -0.00001 -0.00001 2.13103 A32 2.06776 0.00000 -0.00000 0.00001 0.00001 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 -0.00000 0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 -0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 -0.00000 0.00000 -0.00000 2.15436 A39 2.12824 0.00000 -0.00000 0.00001 0.00000 2.12824 A40 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 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0.00003 3.13284 D5 -2.91805 -0.00000 0.00002 -0.00008 -0.00006 -2.91811 D6 -0.82538 -0.00000 0.00002 -0.00009 -0.00007 -0.82544 D7 1.25960 0.00000 0.00000 -0.00007 -0.00007 1.25954 D8 0.00280 -0.00000 0.00001 -0.00004 -0.00003 0.00277 D9 3.13735 -0.00000 0.00000 -0.00001 -0.00001 3.13734 D10 -0.00462 0.00000 -0.00001 0.00004 0.00003 -0.00459 D11 3.13426 0.00000 -0.00000 0.00000 0.00000 3.13427 D12 -0.00306 -0.00000 -0.00000 0.00001 0.00001 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00001 -0.00000 -3.11935 D14 0.00015 0.00000 -0.00000 0.00002 0.00001 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00001 -0.00001 -3.13454 D16 0.00511 -0.00000 0.00001 -0.00003 -0.00003 0.00509 D17 -3.13391 0.00000 -0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00002 -0.00002 3.11846 D19 -0.02054 0.00000 -0.00001 0.00002 0.00001 -0.02053 D20 1.79965 -0.00000 -0.00002 0.00001 -0.00001 1.79963 D21 -0.31521 0.00000 -0.00003 0.00002 -0.00001 -0.31522 D22 -2.39016 0.00000 -0.00003 0.00002 -0.00001 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D41 1.98198 0.00000 0.00002 -0.00001 0.00000 1.98199 D42 -1.10249 0.00000 0.00002 -0.00002 -0.00000 -1.10249 D43 -2.18857 -0.00000 0.00002 -0.00002 0.00001 -2.18857 D44 1.01014 -0.00000 0.00002 -0.00002 -0.00000 1.01014 D45 0.12410 0.00000 -0.00005 0.00010 0.00004 0.12415 D46 -3.01039 0.00000 -0.00003 0.00007 0.00004 -3.01035 D47 -1.91780 0.00000 -0.00007 0.00011 0.00004 -1.91776 D48 1.23090 0.00000 -0.00004 0.00008 0.00003 1.23093 D49 2.25725 0.00000 -0.00006 0.00010 0.00004 2.25729 D50 -0.87724 0.00000 -0.00004 0.00008 0.00003 -0.87721 D51 -3.10698 -0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03167 0.00000 -0.00001 0.00002 0.00001 -0.03166 D53 -0.02076 0.00000 0.00000 0.00001 0.00001 -0.02075 D54 3.05455 0.00000 -0.00001 0.00002 0.00002 3.05457 D55 0.05745 -0.00000 0.00000 -0.00001 -0.00001 0.05743 D56 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02807 -0.00000 0.00000 -0.00002 -0.00002 -3.02809 D58 0.06700 -0.00000 0.00000 -0.00001 -0.00001 0.06699 D59 -3.13531 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0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13867 0.00000 0.00001 0.00000 0.00001 3.13868 D98 -0.00200 0.00000 0.00001 0.00000 0.00001 -0.00199 D99 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D103 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00001 -3.14048 D106 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001027 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-4.670989D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177140 5.322839 7.730764 2 9 0 -0.341356 7.440109 1.383634 3 9 0 2.915805 10.185400 4.810319 4 8 0 2.685910 5.923656 5.016324 5 1 0 1.734735 5.741366 4.992873 6 7 0 5.232786 6.059811 1.634745 7 7 0 4.966835 8.136961 2.516393 8 7 0 4.760985 7.180700 3.466521 9 7 0 1.865905 7.708017 8.759965 10 7 0 -0.069073 9.176350 15.990276 11 6 0 5.244781 7.411612 1.444572 12 6 0 4.921551 5.954185 2.915276 13 6 0 4.395646 7.545069 4.819490 14 6 0 2.883005 7.327468 5.122028 15 6 0 1.989069 8.115142 4.089822 16 6 0 1.183980 7.418120 3.178755 17 6 0 0.434349 8.130268 2.248761 18 6 0 0.408398 9.530967 2.237585 19 6 0 1.238173 10.186588 3.120890 20 6 0 2.025889 9.511056 4.010011 21 6 0 2.528892 7.836954 6.469182 22 6 0 2.184945 7.111512 7.599868 23 6 0 1.744709 5.481117 9.373372 24 6 0 1.628067 6.824103 9.750497 25 6 0 1.265911 7.308152 11.097379 26 6 0 1.079138 6.425140 12.174367 27 6 0 0.735866 6.901004 13.432932 28 6 0 0.572981 8.281307 13.638849 29 6 0 0.759799 9.173035 12.568875 30 6 0 1.102619 8.687295 11.314334 31 6 0 0.218714 8.776038 14.936365 32 1 0 5.470224 7.872768 0.493003 33 1 0 4.800296 5.041044 3.478673 34 1 0 1.170350 6.336627 3.133351 35 1 0 -0.299886 10.041884 1.588405 36 1 0 2.529221 8.912978 6.599117 37 1 0 1.589514 4.602998 9.983496 38 1 0 1.205457 5.356413 12.040368 39 1 0 0.594543 6.212668 14.258637 40 1 0 0.634691 10.238368 12.727795 41 1 0 1.247758 9.369616 10.485471 42 1 0 4.649664 8.594005 4.953643 43 1 0 4.967015 6.935295 5.524017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149246 0.000000 3 F 5.720063 5.466982 0.000000 4 O 2.826308 4.965925 4.272909 0.000000 5 H 2.804805 4.496942 4.601923 0.968770 0.000000 6 N 6.858684 5.747986 5.698522 4.235586 4.859505 7 N 6.549149 5.472261 3.696609 4.043636 4.724226 8 N 5.320872 5.517210 3.773421 2.878886 3.682340 9 N 2.616333 7.704157 4.779061 4.227434 4.251576 10 N 9.386935 14.711990 11.615469 11.772747 11.661719 11 C 7.299973 5.586542 4.944318 4.638884 5.263135 12 C 5.578469 5.679092 5.051473 3.068130 3.810184 13 C 4.282008 5.852804 3.026774 2.364513 3.219295 14 C 3.364861 4.938095 2.875067 1.421516 1.962378 15 C 4.592253 3.634558 2.379899 2.479234 2.552450 16 C 5.108558 2.355758 3.649528 2.804617 2.530981 17 C 6.400886 1.351475 4.116159 4.195005 3.863678 18 C 7.142255 2.379717 3.651621 5.091281 4.869483 19 C 6.766732 3.613326 2.380887 4.884793 4.848804 20 C 5.604288 4.097625 1.373748 3.783878 3.906579 21 C 2.834800 5.853086 2.901160 2.407522 2.683591 22 C 1.793473 6.718016 4.214799 2.887329 2.979331 23 C 1.705934 8.486768 6.657567 4.479461 4.388234 24 C 2.575771 8.617568 6.112442 4.933785 4.880438 25 C 4.013216 9.846704 7.108293 6.396285 6.319779 26 C 4.708109 10.931052 8.470071 7.353284 7.243701 27 C 6.089548 12.109361 9.480973 8.694664 8.577709 28 C 6.799363 12.318033 9.330452 9.185365 9.085916 29 C 6.343516 11.372124 8.115938 8.444490 8.373927 30 C 5.031514 10.112336 6.916225 7.057581 7.002780 31 C 8.226828 13.629927 10.573429 10.612745 10.506216 32 H 8.350552 5.895327 5.523815 5.657903 6.224596 33 H 5.004061 6.048247 5.638172 2.759348 3.490117 34 H 4.814312 2.562116 4.546635 2.452153 2.032410 35 H 8.132258 2.610150 4.554339 6.133955 5.850175 36 H 3.780699 6.132767 2.228970 3.386123 3.642849 37 H 2.436858 9.259324 7.725543 5.255380 5.120867 38 H 4.417916 10.968154 8.861039 7.200743 7.077818 39 H 6.775658 12.967198 10.509118 9.480385 9.347542 40 H 7.177179 11.724885 8.239704 9.071440 9.014552 41 H 4.982828 9.438842 5.971201 6.622273 6.600756 42 H 4.952404 6.243935 2.357827 3.315271 4.078714 43 H 3.905528 6.751030 3.908964 2.546488 3.486433 6 7 8 9 10 6 N 0.000000 7 N 2.272133 0.000000 8 N 2.198724 1.363655 0.000000 9 N 8.051163 6.984408 6.056410 0.000000 10 N 15.617419 14.421727 13.570428 7.627420 0.000000 11 C 1.365165 1.323702 2.091807 8.063475 15.586175 12 C 1.322037 2.219385 1.354249 6.824462 14.361207 13 C 3.612394 2.445578 1.448021 4.685455 12.140068 14 C 4.391989 3.433215 2.507799 3.796564 11.412797 15 C 4.557794 3.367974 2.990854 4.689472 12.123650 16 C 4.541123 3.907102 3.596407 5.630184 12.992174 17 C 5.262015 4.540385 4.593952 6.680077 13.790466 18 C 5.973865 4.774970 5.096966 6.927404 13.765545 19 C 5.932609 4.297593 4.643817 6.191650 12.974998 20 C 5.276094 3.573261 3.634102 5.083170 12.166661 21 C 5.817307 4.653828 3.798538 2.388276 9.959650 22 C 6.780715 5.884911 4.870865 1.342919 8.929899 23 C 8.508109 8.028311 6.846707 2.313015 7.792814 24 C 8.913112 8.074852 7.030697 1.348712 6.881002 25 C 10.336145 9.381743 8.394152 2.446097 5.404885 26 C 11.334455 10.550876 9.484380 3.731342 4.842386 27 C 12.654134 11.772830 10.752170 4.874923 3.516409 28 C 13.067032 11.959758 11.055631 5.079746 2.596640 29 C 12.216995 10.946461 10.140599 4.228185 3.520372 30 C 10.846953 9.624905 8.788723 2.840139 4.845252 31 C 14.472453 13.311979 12.439239 6.480881 1.163529 32 H 2.155636 2.101738 3.134292 9.020029 16.509046 33 H 2.150582 3.246294 2.140052 6.604199 14.048192 34 H 4.338875 4.246780 3.703529 5.832949 13.225003 35 H 6.816855 5.676993 6.109510 7.846583 14.429702 36 H 6.332046 4.817967 4.218379 2.561480 9.747530 37 H 9.224824 8.924843 7.692447 3.348815 7.729674 38 H 11.179943 10.610632 9.459422 4.089899 5.640755 39 H 13.449881 12.676756 11.608880 5.838478 3.496050 40 H 12.714502 11.289647 10.589941 4.864385 3.502420 41 H 10.255272 8.880157 8.148607 2.473942 5.663415 42 H 4.216308 2.499935 2.054594 4.798164 12.017191 43 H 3.995440 3.238797 2.082297 4.548114 11.829078 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482659 2.536438 0.000000 14 C 4.371355 3.303230 1.557871 0.000000 15 C 4.253465 3.827368 2.578568 1.576388 0.000000 16 C 4.415601 4.022681 3.608729 2.582869 1.401446 17 C 4.929852 5.031358 4.758464 3.859542 2.409749 18 C 5.339582 5.798378 5.148609 4.393074 2.816712 19 C 5.153973 5.614516 4.453370 3.858056 2.406982 20 C 4.620650 4.715362 3.183726 2.596014 1.398679 21 C 5.727450 4.679731 2.508277 1.483171 2.455636 22 C 6.880431 5.547415 3.578501 2.583334 3.655962 23 C 8.879369 7.212706 5.659082 4.772699 5.908781 24 C 9.078225 7.637017 5.700361 4.821926 5.817245 25 C 10.441207 9.063318 7.018780 6.190331 7.090842 26 C 11.552238 10.035771 8.145409 7.335095 8.309268 27 C 12.818417 11.359468 9.380842 8.594370 9.504648 28 C 13.087493 11.803413 9.640327 8.875937 9.654886 29 C 12.123028 10.994233 8.713360 7.960506 8.632762 30 C 10.779475 9.622801 7.371004 6.585101 7.301145 31 C 14.462070 13.213103 11.014227 10.272196 11.009924 32 H 1.081191 3.138377 4.469966 5.330940 5.011416 33 H 3.155112 1.079790 2.869089 3.406517 4.210294 34 H 4.539665 3.776947 3.834832 2.805314 2.179049 35 H 6.138595 6.762638 6.222702 5.475887 3.899839 36 H 6.016453 5.296072 2.919211 2.195631 2.687911 37 H 9.703737 7.930190 6.572452 5.720990 6.872422 38 H 11.524360 9.870865 8.191984 7.386654 8.451971 39 H 13.684387 12.143379 10.262611 9.484591 10.438817 40 H 12.512178 11.533296 9.161874 8.448429 8.997611 41 H 10.077094 9.081287 6.733611 5.967489 6.559540 42 H 3.750439 3.346268 1.087561 2.180265 2.838003 43 H 4.116540 2.787502 1.092997 2.158354 3.509574 16 17 18 19 20 16 C 0.000000 17 C 1.390679 0.000000 18 C 2.439559 1.400984 0.000000 19 C 2.769603 2.373856 1.377895 0.000000 20 C 2.404200 2.746193 2.399618 1.366519 0.000000 21 C 3.579263 4.720709 5.027185 4.289265 3.017144 22 C 4.543367 5.721608 6.145239 5.514863 4.320901 23 C 6.514575 7.713309 8.313030 7.841656 6.714545 24 C 6.613461 7.707598 8.078276 7.443790 6.350682 25 C 7.919812 8.925549 9.174540 8.480009 7.460640 26 C 9.050859 10.091624 10.432435 9.805062 8.779290 27 C 10.276982 11.255562 11.504770 10.834463 9.862453 28 C 10.513419 11.391933 11.470726 10.709811 9.815180 29 C 9.562114 10.377767 10.343460 9.514230 8.658603 30 C 8.234384 9.107221 9.142270 8.330593 7.408384 31 C 11.875061 12.705857 12.722614 11.942964 11.099160 32 H 5.078568 5.339384 5.604933 5.492705 5.188138 33 H 4.337993 5.487939 6.402225 6.268441 5.287785 34 H 1.082532 2.131043 3.403936 3.850579 3.402570 35 H 3.408109 2.151615 1.088180 2.176023 3.399291 36 H 3.967764 4.891495 4.889046 3.922621 2.704536 37 H 7.375220 8.579170 9.256298 8.854111 7.743513 38 H 9.098312 10.206099 10.684417 10.143409 9.078590 39 H 11.160840 12.163058 12.472027 11.842961 10.861052 40 H 9.971945 10.690855 10.516470 9.625980 8.858001 41 H 7.563102 8.369051 8.292056 7.409763 6.523579 42 H 4.067419 5.029942 5.122813 4.187311 2.935238 43 H 4.477133 5.718419 6.190245 5.500017 4.192491 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820894 2.448941 0.000000 24 C 3.550264 2.240072 1.399799 0.000000 25 C 4.826485 3.621585 2.557245 1.476331 0.000000 26 C 6.053440 4.756044 3.029808 2.517070 1.405168 27 C 7.251534 6.014048 4.417450 3.789758 2.429305 28 C 7.444942 6.358942 5.235294 4.284383 2.808247 29 C 6.490074 5.565245 4.981119 3.770229 2.428835 30 C 5.121799 4.177533 3.802524 2.488608 1.405620 31 C 8.826776 7.775661 6.643196 5.717478 4.241358 32 H 6.660889 7.866390 9.922722 10.077850 11.421376 33 H 4.681830 5.301994 6.654153 7.251076 8.699215 34 H 3.901844 4.645387 6.324527 6.650846 8.023636 35 H 6.056871 7.134364 9.251307 8.982809 10.017265 36 H 1.083841 2.089332 4.482144 3.886730 4.940221 37 H 4.867371 3.511248 1.080477 2.233626 2.943351 38 H 6.240406 4.874198 2.723823 2.752494 2.168448 39 H 8.188749 6.904818 5.071870 4.665335 3.412385 40 H 6.965990 6.202915 5.925852 4.637705 3.412164 41 H 4.485637 3.782071 4.074819 2.676651 2.150441 42 H 2.714344 3.908342 6.137006 5.939058 7.130828 43 H 2.766002 3.475647 5.226416 5.387399 6.700714 26 27 28 29 30 26 C 0.000000 27 C 1.388620 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420238 2.795318 2.418411 1.388288 0.000000 31 C 3.727691 2.458355 1.433112 2.460769 3.729379 32 H 12.563102 13.813046 14.034356 13.027106 11.697890 33 H 9.559175 10.911751 11.471647 10.771757 9.400295 34 H 9.041909 10.324178 10.700660 9.861180 8.512268 35 H 11.271430 12.297590 12.209616 11.065648 9.919457 36 H 6.274989 7.346100 7.333737 6.231893 4.931470 37 H 2.894927 4.231803 5.284402 5.315812 4.323156 38 H 1.084477 2.132020 3.392665 3.878728 3.410641 39 H 2.150386 1.084236 2.159600 3.412678 3.879541 40 H 3.878727 3.412544 2.159610 1.084363 2.150036 41 H 3.398638 3.878609 3.403459 2.148795 1.083347 42 H 8.342151 9.491176 9.599476 8.570770 7.283449 43 H 7.720298 8.969656 9.325759 8.505185 7.178498 31 32 33 34 35 31 C 0.000000 32 H 15.394965 0.000000 33 H 12.892625 4.169136 0.000000 34 H 12.089974 5.274475 3.869663 0.000000 35 H 13.417874 6.260922 7.388733 4.275205 0.000000 36 H 8.652565 6.856834 5.466885 4.527212 5.863917 37 H 6.619990 10.762006 7.267305 7.078534 10.179826 38 H 4.588496 12.564311 9.291122 8.960859 11.552628 39 H 2.677952 14.697649 11.630507 11.140866 13.266412 40 H 2.681273 13.366696 11.397838 10.371300 11.180253 41 H 4.606704 10.950762 8.969520 7.953533 9.055658 42 H 10.923424 4.592473 3.849904 4.529332 6.157859 43 H 10.701728 5.142293 2.792743 4.526406 7.271876 36 37 38 39 40 36 H 0.000000 37 H 5.559946 0.000000 38 H 6.633906 2.223928 0.000000 39 H 8.348826 4.675237 2.455017 0.000000 40 H 6.550312 6.340368 4.963045 4.307128 0.000000 41 H 4.117574 4.805146 4.304102 4.962841 2.481652 42 H 2.702889 7.112811 8.518582 10.425819 8.902886 43 H 3.318118 6.060865 7.687979 9.794605 9.031818 41 42 43 41 H 0.000000 42 H 6.540311 0.000000 43 H 6.661443 1.782514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102914 0.0577499 0.0546049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1298132432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000269 -0.000149 0.000083 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 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 -0.000000425 0.000000139 0.000000410 2 9 -0.000000714 -0.000000131 -0.000000357 3 9 -0.000000811 -0.000000901 -0.000000954 4 8 0.000001108 -0.000001011 0.000000044 5 1 -0.000000731 0.000000407 -0.000000152 6 7 0.000001965 0.000000161 -0.000000219 7 7 -0.000000338 0.000000841 -0.000000687 8 7 0.000001428 -0.000000304 -0.000001253 9 7 0.000000339 -0.000000165 -0.000000098 10 7 0.000000895 -0.000000608 0.000000080 11 6 -0.000002117 0.000001064 0.000000296 12 6 -0.000002997 0.000000370 -0.000000106 13 6 0.000000075 -0.000000319 0.000000739 14 6 -0.000002487 0.000002931 -0.000001354 15 6 0.000001010 -0.000002206 0.000001071 16 6 0.000000200 0.000000655 -0.000000739 17 6 -0.000000501 0.000001329 0.000001165 18 6 -0.000000438 -0.000000266 0.000000211 19 6 -0.000001029 -0.000000126 -0.000000067 20 6 0.000000597 0.000001571 0.000001516 21 6 0.000000307 -0.000000796 0.000000073 22 6 0.000000713 0.000000135 0.000000110 23 6 0.000000801 -0.000000547 -0.000001424 24 6 0.000000039 0.000000369 0.000001276 25 6 0.000000413 0.000000290 -0.000000500 26 6 0.000000642 -0.000000457 -0.000000237 27 6 0.000000510 0.000000088 0.000000533 28 6 0.000000864 -0.000000968 -0.000000457 29 6 0.000000311 -0.000000243 0.000000581 30 6 0.000000564 -0.000000752 -0.000000145 31 6 0.000000343 -0.000000230 0.000001095 32 1 -0.000000485 0.000000308 -0.000000369 33 1 -0.000000349 0.000000128 -0.000000237 34 1 -0.000000506 0.000000207 -0.000000019 35 1 -0.000000513 0.000000106 0.000000202 36 1 -0.000000569 0.000000181 0.000000187 37 1 0.000000511 -0.000000514 -0.000000079 38 1 0.000000390 -0.000000381 -0.000000022 39 1 0.000000725 -0.000000491 0.000000165 40 1 0.000000433 -0.000000373 0.000000319 41 1 0.000000251 -0.000000185 0.000000082 42 1 -0.000000485 0.000000413 -0.000000511 43 1 0.000000061 0.000000280 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002997 RMS 0.000000805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001764 RMS 0.000000349 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= -5.13D-10 DEPred=-4.67D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00360 0.00386 0.00929 0.01085 Eigenvalues --- 0.01218 0.01463 0.01483 0.01621 0.01732 Eigenvalues --- 0.01763 0.01788 0.01944 0.02011 0.02018 Eigenvalues --- 0.02041 0.02083 0.02087 0.02098 0.02126 Eigenvalues --- 0.02130 0.02151 0.02159 0.02165 0.02209 Eigenvalues --- 0.02237 0.02263 0.02347 0.02419 0.02444 Eigenvalues --- 0.02484 0.03200 0.03565 0.04594 0.04834 Eigenvalues --- 0.05508 0.06263 0.06488 0.07031 0.07829 Eigenvalues --- 0.07962 0.07980 0.09500 0.12822 0.13382 Eigenvalues --- 0.15607 0.15808 0.15831 0.15985 0.15989 Eigenvalues --- 0.16001 0.16004 0.16009 0.16027 0.16117 Eigenvalues --- 0.16528 0.17548 0.20099 0.20356 0.22032 Eigenvalues --- 0.22671 0.22977 0.23306 0.23602 0.23798 Eigenvalues --- 0.24055 0.24254 0.24454 0.24915 0.25018 Eigenvalues --- 0.25046 0.25124 0.25309 0.25784 0.25834 Eigenvalues --- 0.26220 0.27791 0.31344 0.32975 0.33667 Eigenvalues --- 0.34382 0.34709 0.35009 0.35079 0.35314 Eigenvalues --- 0.35376 0.35397 0.35484 0.35574 0.35674 Eigenvalues --- 0.35908 0.35971 0.36430 0.37187 0.38430 Eigenvalues --- 0.39113 0.39619 0.40610 0.41295 0.41910 Eigenvalues --- 0.42740 0.43371 0.44110 0.44695 0.44899 Eigenvalues --- 0.45315 0.45831 0.46068 0.46163 0.48334 Eigenvalues --- 0.48617 0.50049 0.50671 0.50714 0.51252 Eigenvalues --- 0.52396 0.53167 0.53676 0.54758 0.55041 Eigenvalues --- 0.58989 0.64891 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.32416817D-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: 1.39932 -0.39932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22375 -0.00000 0.00000 -0.00000 -0.00000 3.22375 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.83071 0.00000 0.00000 -0.00000 0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94395 -0.00000 0.00000 -0.00000 0.00000 2.94395 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97894 -0.00000 0.00000 -0.00001 -0.00001 2.97893 R22 2.80279 0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64748 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R32 2.04816 0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 -0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90049 -0.00000 -0.00000 -0.00001 -0.00001 1.90049 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96625 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 -0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 -0.00000 -0.00000 -0.00000 1.87446 A17 1.90709 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A19 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A20 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A21 1.83188 -0.00000 0.00000 -0.00001 -0.00001 1.83187 A22 1.94564 0.00000 -0.00000 0.00000 0.00000 1.94564 A23 1.95376 -0.00000 0.00000 -0.00000 -0.00000 1.95376 A24 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A25 1.93931 -0.00000 0.00000 -0.00000 -0.00000 1.93931 A26 1.86263 0.00000 -0.00000 0.00001 0.00001 1.86264 A27 2.09778 0.00000 -0.00000 0.00001 0.00000 2.09778 A28 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A31 2.13103 0.00000 -0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 0.00000 2.06686 A34 2.08843 -0.00000 -0.00000 0.00000 -0.00000 2.08843 A35 2.12622 0.00000 -0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 0.00000 2.07857 A38 2.15436 0.00000 -0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 -0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 0.00000 2.23967 A44 2.03739 0.00000 -0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 -0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 -0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09986 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 0.00000 2.23398 A52 2.00008 -0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 -0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 -0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 0.00000 2.09225 A62 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 -0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 -0.00000 0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00001 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09126 D3 -0.00147 0.00000 -0.00000 0.00001 0.00001 -0.00146 D4 3.13284 0.00000 0.00001 0.00000 0.00002 3.13286 D5 -2.91811 -0.00000 -0.00003 -0.00000 -0.00003 -2.91814 D6 -0.82544 -0.00000 -0.00003 -0.00001 -0.00003 -0.82547 D7 1.25954 0.00000 -0.00003 0.00001 -0.00002 1.25952 D8 0.00277 0.00000 -0.00001 0.00003 0.00002 0.00278 D9 3.13734 0.00000 -0.00000 0.00001 0.00001 3.13735 D10 -0.00459 -0.00000 0.00001 -0.00004 -0.00002 -0.00462 D11 3.13427 -0.00000 0.00000 -0.00001 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00002 -0.00001 -0.00307 D13 -3.11935 -0.00000 -0.00000 -0.00001 -0.00001 -3.11936 D14 0.00016 -0.00000 0.00001 -0.00001 -0.00000 0.00016 D15 -3.13454 0.00000 -0.00000 0.00001 0.00001 -3.13453 D16 0.00509 0.00000 -0.00001 0.00004 0.00003 0.00511 D17 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D18 3.11846 0.00000 -0.00001 0.00003 0.00002 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 0.00000 -0.02053 D20 1.79963 0.00000 -0.00001 0.00001 0.00000 1.79964 D21 -0.31522 0.00000 -0.00000 0.00001 0.00000 -0.31522 D22 -2.39017 -0.00000 -0.00000 0.00001 0.00000 -2.39017 D23 -1.31098 0.00000 -0.00001 0.00002 0.00001 -1.31097 D24 2.85735 0.00000 -0.00001 0.00002 0.00001 2.85736 D25 0.78240 0.00000 -0.00001 0.00002 0.00001 0.78241 D26 0.01040 0.00000 -0.00000 0.00000 -0.00000 0.01040 D27 -3.08773 0.00000 -0.00000 0.00000 -0.00000 -3.08773 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13926 D30 1.12420 0.00000 0.00003 -0.00003 -0.00001 1.12419 D31 -0.97734 0.00000 0.00003 -0.00003 -0.00000 -0.97735 D32 -3.04393 -0.00000 0.00003 -0.00004 -0.00002 -3.04394 D33 -3.06730 -0.00000 0.00002 -0.00003 -0.00001 -3.06731 D34 1.11435 -0.00000 0.00003 -0.00003 -0.00001 1.11434 D35 -0.95224 -0.00000 0.00003 -0.00005 -0.00002 -0.95226 D36 -0.98454 0.00000 0.00002 -0.00003 -0.00001 -0.98455 D37 -3.08608 0.00000 0.00002 -0.00003 -0.00001 -3.08609 D38 1.13052 -0.00000 0.00002 -0.00004 -0.00002 1.13050 D39 -0.05033 0.00000 0.00000 -0.00002 -0.00001 -0.05034 D40 -3.13481 0.00000 0.00000 -0.00001 -0.00001 -3.13482 D41 1.98199 -0.00000 0.00000 -0.00002 -0.00002 1.98197 D42 -1.10249 -0.00000 -0.00000 -0.00002 -0.00002 -1.10251 D43 -2.18857 -0.00000 0.00000 -0.00002 -0.00002 -2.18859 D44 1.01014 -0.00000 -0.00000 -0.00001 -0.00001 1.01012 D45 0.12415 -0.00000 0.00002 0.00002 0.00004 0.12419 D46 -3.01035 -0.00000 0.00002 0.00001 0.00002 -3.01032 D47 -1.91776 0.00000 0.00002 0.00003 0.00005 -1.91771 D48 1.23093 0.00000 0.00001 0.00002 0.00004 1.23097 D49 2.25729 0.00000 0.00002 0.00003 0.00004 2.25733 D50 -0.87721 0.00000 0.00001 0.00002 0.00003 -0.87718 D51 -3.10698 -0.00000 0.00000 -0.00000 0.00000 -3.10698 D52 -0.03166 0.00000 0.00000 0.00001 0.00001 -0.03165 D53 -0.02075 -0.00000 0.00000 -0.00001 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00001 -0.00000 0.00001 3.05457 D55 0.05743 0.00000 -0.00000 0.00001 0.00001 0.05744 D56 -3.13067 0.00000 -0.00000 -0.00001 -0.00001 -3.13068 D57 -3.02809 0.00000 -0.00001 0.00002 0.00001 -3.02807 D58 0.06699 0.00000 -0.00000 0.00000 -0.00000 0.06699 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05615 0.00000 -0.00000 0.00001 0.00001 -0.05615 D61 0.07014 -0.00000 -0.00000 -0.00001 -0.00001 0.07013 D62 -3.13388 0.00000 -0.00000 0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 -0.00000 0.00001 0.00000 -3.11905 D64 0.08943 0.00000 -0.00000 0.00000 -0.00000 0.08943 D65 0.08573 -0.00000 -0.00000 -0.00000 -0.00000 0.08572 D66 -2.98898 -0.00000 0.00000 -0.00001 -0.00001 -2.98899 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03893 D68 3.03262 0.00000 -0.00000 0.00001 0.00000 3.03263 D69 3.05701 -0.00000 0.00000 -0.00002 -0.00001 3.05699 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06681 -0.00000 0.00000 -0.00002 -0.00002 0.06679 D72 -3.12426 -0.00000 0.00000 -0.00002 -0.00002 -3.12427 D73 -3.08178 -0.00000 0.00001 -0.00001 -0.00000 -3.08178 D74 0.01034 -0.00000 0.00001 -0.00001 -0.00000 0.01034 D75 0.00782 -0.00000 -0.00000 -0.00001 -0.00001 0.00781 D76 3.13928 -0.00000 0.00001 -0.00000 0.00000 3.13929 D77 -3.12579 -0.00000 -0.00002 -0.00000 -0.00002 -3.12581 D78 0.00567 -0.00000 -0.00001 -0.00000 -0.00001 0.00566 D79 -3.08197 -0.00000 -0.00012 -0.00002 -0.00013 -3.08210 D80 0.05933 -0.00000 -0.00011 -0.00002 -0.00013 0.05919 D81 0.07025 -0.00000 -0.00012 -0.00002 -0.00014 0.07011 D82 -3.07164 -0.00000 -0.00012 -0.00002 -0.00014 -3.07178 D83 -3.13919 -0.00000 -0.00000 -0.00000 -0.00001 -3.13919 D84 0.00797 -0.00000 -0.00001 -0.00000 -0.00002 0.00795 D85 0.00270 -0.00000 -0.00000 -0.00000 -0.00001 0.00269 D86 -3.13333 -0.00000 -0.00001 -0.00000 -0.00002 -3.13335 D87 3.13941 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00247 0.00000 0.00000 0.00000 0.00001 -0.00246 D90 3.13994 0.00000 0.00000 0.00000 0.00001 3.13994 D91 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13513 0.00000 0.00001 0.00000 0.00001 3.13514 D94 -0.00449 0.00000 0.00001 0.00000 0.00001 -0.00448 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13868 0.00000 0.00001 0.00000 0.00001 3.13869 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.787992D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322844 7.730772 2 9 0 -0.341298 7.440069 1.383534 3 9 0 2.915715 10.185412 4.810316 4 8 0 2.685888 5.923668 5.016319 5 1 0 1.734714 5.741365 4.992880 6 7 0 5.232840 6.059816 1.634802 7 7 0 4.966827 8.136975 2.516414 8 7 0 4.760971 7.180721 3.466549 9 7 0 1.865869 7.708015 8.759964 10 7 0 -0.069018 9.176345 15.990299 11 6 0 5.244813 7.411616 1.444610 12 6 0 4.921556 5.954201 2.915322 13 6 0 4.395602 7.545102 4.819508 14 6 0 2.882957 7.327486 5.122020 15 6 0 1.989033 8.115139 4.089796 16 6 0 1.183986 7.418106 3.178701 17 6 0 0.434365 8.130242 2.248689 18 6 0 0.408387 9.530939 2.237515 19 6 0 1.238124 10.186573 3.120846 20 6 0 2.025826 9.511055 4.009990 21 6 0 2.528822 7.836966 6.469172 22 6 0 2.184918 7.111518 7.599866 23 6 0 1.744771 5.481115 9.373385 24 6 0 1.628075 6.824098 9.750505 25 6 0 1.265922 7.308144 11.097390 26 6 0 1.079040 6.425124 12.174351 27 6 0 0.735780 6.900988 13.432920 28 6 0 0.573013 8.281301 13.638866 29 6 0 0.759935 9.173037 12.568918 30 6 0 1.102745 8.687296 11.314373 31 6 0 0.218758 8.776032 14.936386 32 1 0 5.470279 7.872763 0.493042 33 1 0 4.800294 5.041066 3.478727 34 1 0 1.170376 6.336613 3.133297 35 1 0 -0.299885 10.041844 1.588312 36 1 0 2.529107 8.912991 6.599101 37 1 0 1.589635 4.602990 9.983518 38 1 0 1.205253 5.356387 12.040329 39 1 0 0.594370 6.212645 14.258604 40 1 0 0.634918 10.238377 12.727860 41 1 0 1.247963 9.369624 10.485530 42 1 0 4.649602 8.594044 4.953648 43 1 0 4.966966 6.935347 5.524054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149324 0.000000 3 F 5.720058 5.466981 0.000000 4 O 2.826310 4.965929 4.272905 0.000000 5 H 2.804816 4.496976 4.601918 0.968770 0.000000 6 N 6.858645 5.747978 5.698552 4.235582 4.859525 7 N 6.549120 5.472229 3.696640 4.043629 4.724234 8 N 5.320833 5.517188 3.773440 2.878878 3.682345 9 N 2.616332 7.704226 4.779058 4.227435 4.251569 10 N 9.386941 14.712116 11.615458 11.772750 11.661722 11 C 7.299942 5.586517 4.944352 4.638878 5.263150 12 C 5.578419 5.679068 5.051490 3.068116 3.810185 13 C 4.281970 5.852792 3.026779 2.364509 3.219293 14 C 3.364861 4.938095 2.875061 1.421518 1.962376 15 C 4.592278 3.634559 2.379899 2.479233 2.552458 16 C 5.108613 2.355758 3.649526 2.804620 2.531009 17 C 6.400948 1.351475 4.116158 4.195008 3.863705 18 C 7.142310 2.379716 3.651621 5.091283 4.869502 19 C 6.766766 3.613324 2.380887 4.884792 4.848813 20 C 5.604306 4.097625 1.373748 3.783877 3.906582 21 C 2.834801 5.853104 2.901153 2.407521 2.683577 22 C 1.793474 6.718073 4.214793 2.887330 2.979325 23 C 1.705933 8.486867 6.657562 4.479463 4.388241 24 C 2.575772 8.617659 6.112439 4.933787 4.880438 25 C 4.013219 9.846804 7.108290 6.396288 6.319779 26 C 4.708114 10.931112 8.470074 7.353288 7.243685 27 C 6.089554 12.109434 9.480973 8.694668 8.577696 28 C 6.799368 12.318149 9.330444 9.185369 9.085918 29 C 6.343518 11.372278 8.115922 8.444492 8.373943 30 C 5.031516 10.112488 6.916211 7.057583 7.002797 31 C 8.226834 13.630049 10.573420 10.612749 10.506219 32 H 8.350527 5.895306 5.523857 5.657900 6.224616 33 H 5.003998 6.048225 5.638180 2.759328 3.490109 34 H 4.814371 2.562117 4.546632 2.452156 2.032448 35 H 8.132321 2.610149 4.554339 6.133958 5.850196 36 H 3.780699 6.132769 2.228962 3.386123 3.642830 37 H 2.436855 9.259440 7.725538 5.255381 5.120880 38 H 4.417924 10.968174 8.861053 7.200751 7.077788 39 H 6.775664 12.967246 10.509123 9.480390 9.347520 40 H 7.177181 11.725069 8.239681 9.071442 9.014576 41 H 4.982828 9.439029 5.971177 6.622274 6.600788 42 H 4.952374 6.243913 2.357830 3.315268 4.078711 43 H 3.905465 6.751024 3.908961 2.546490 3.486430 6 7 8 9 10 6 N 0.000000 7 N 2.272133 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051149 6.984402 6.056394 0.000000 10 N 15.617386 14.421706 13.570395 7.627419 0.000000 11 C 1.365166 1.323701 2.091806 8.063468 15.586152 12 C 1.322037 2.219387 1.354249 6.824437 14.361165 13 C 3.612394 2.445578 1.448021 4.685434 12.140031 14 C 4.391996 3.433216 2.507800 3.796565 11.412796 15 C 4.557810 3.367977 2.990855 4.689498 12.123683 16 C 4.541123 3.907082 3.596392 5.630232 12.992247 17 C 5.262023 4.540367 4.593941 6.680133 13.790561 18 C 5.973886 4.774966 5.096964 6.927457 13.765635 19 C 5.932639 4.297606 4.643825 6.191686 12.975053 20 C 5.276126 3.573283 3.634117 5.083188 12.166684 21 C 5.817311 4.653834 3.798538 2.388277 9.959647 22 C 6.780700 5.884902 4.870847 1.342918 8.929899 23 C 8.508066 8.028281 6.846666 2.313014 7.792824 24 C 8.913085 8.074836 7.030669 1.348712 6.881005 25 C 10.336117 9.381727 8.394125 2.446097 5.404887 26 C 11.334443 10.550880 9.484375 3.731347 4.842387 27 C 12.654118 11.772830 10.752161 4.874926 3.516410 28 C 13.067002 11.959740 11.055600 5.079746 2.596641 29 C 12.216951 10.946424 10.140549 4.228180 3.520372 30 C 10.846909 9.624868 8.788671 2.840133 4.845253 31 C 14.472421 13.311959 12.439207 6.480881 1.163529 32 H 2.155636 2.101738 3.134291 9.020029 16.509031 33 H 2.150583 3.246295 2.140051 6.604161 14.048138 34 H 4.338861 4.246750 3.703505 5.832996 13.225077 35 H 6.816873 5.676985 6.109506 7.846645 14.429817 36 H 6.332064 4.817988 4.218395 2.561481 9.747524 37 H 9.224768 8.924803 7.692395 3.348815 7.729691 38 H 11.179949 10.610658 9.459441 4.089909 5.640754 39 H 13.449875 12.676768 11.608884 5.838482 3.496051 40 H 12.714448 11.289595 10.589875 4.864377 3.502420 41 H 10.255216 8.880101 8.148535 2.473930 5.663416 42 H 4.216303 2.499931 2.054592 4.798151 12.017158 43 H 3.995438 3.238798 2.082299 4.548069 11.829010 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371359 3.303228 1.557872 0.000000 15 C 4.253476 3.827366 2.578565 1.576384 0.000000 16 C 4.415590 4.022663 3.608720 2.582868 1.401446 17 C 4.929845 5.031345 4.758455 3.859541 2.409750 18 C 5.339593 5.798377 5.148604 4.393072 2.816714 19 C 5.153999 5.614524 4.453368 3.858051 2.406983 20 C 4.620681 4.715375 3.183729 2.596009 1.398679 21 C 5.727456 4.679725 2.508275 1.483172 2.455642 22 C 6.880421 5.547389 3.578479 2.583335 3.655984 23 C 8.879336 7.212653 5.659042 4.772699 5.908812 24 C 9.078207 7.636980 5.700332 4.821929 5.817276 25 C 10.441189 9.063280 7.018750 6.190332 7.090874 26 C 11.552237 10.035752 8.145407 7.335104 8.309288 27 C 12.818412 11.359445 9.380834 8.594377 9.504671 28 C 13.087473 11.803373 9.640294 8.875938 9.654919 29 C 12.122993 10.994176 8.713300 7.960500 8.632805 30 C 10.779439 9.622744 7.370943 6.585095 7.301191 31 C 14.462049 13.213062 11.014193 10.272196 11.009957 32 H 1.081191 3.138377 4.469966 5.330947 5.011433 33 H 3.155113 1.079790 2.869088 3.406510 4.210288 34 H 4.539640 3.776917 3.834819 2.805314 2.179047 35 H 6.138601 6.762634 6.222696 5.475885 3.899841 36 H 6.016473 5.296081 2.919225 2.195632 2.687909 37 H 9.703692 7.930124 6.572402 5.720989 6.872457 38 H 11.524377 9.870869 8.192012 7.386672 8.451982 39 H 13.684392 12.143368 10.262619 9.484601 10.438832 40 H 12.512131 11.533227 9.161796 8.448418 8.997661 41 H 10.077045 9.081214 6.733523 5.967476 6.559598 42 H 3.750435 3.346267 1.087561 2.180264 2.837995 43 H 4.116539 2.787507 1.092998 2.158355 3.509572 16 17 18 19 20 16 C 0.000000 17 C 1.390679 0.000000 18 C 2.439559 1.400983 0.000000 19 C 2.769601 2.373855 1.377895 0.000000 20 C 2.404199 2.746192 2.399619 1.366519 0.000000 21 C 3.579278 4.720724 5.027197 4.289270 3.017144 22 C 4.543409 5.721654 6.145281 5.514890 4.320915 23 C 6.514640 7.713387 8.313101 7.841702 6.714568 24 C 6.613522 7.707671 8.078344 7.443835 6.350705 25 C 7.919876 8.925628 9.174615 8.480058 7.460664 26 C 9.050898 10.091670 10.432478 9.805089 8.779304 27 C 10.277028 11.255618 11.504822 10.834495 9.862468 28 C 10.513489 11.392023 11.470811 10.709864 9.815204 29 C 9.562206 10.377887 10.343576 9.514304 8.658637 30 C 8.234477 9.107342 9.142386 8.330669 7.408419 31 C 11.875133 12.705950 12.722703 11.943019 11.099184 32 H 5.078562 5.339384 5.604952 5.492741 5.188177 33 H 4.337975 5.487927 6.402221 6.268444 5.287790 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408109 2.151614 1.088180 2.176024 3.399293 36 H 3.967766 4.891495 4.889044 3.922615 2.704528 37 H 7.375294 8.579261 9.256381 8.854164 7.743539 38 H 9.098329 10.206113 10.684430 10.143420 9.078599 39 H 11.160871 12.163093 12.472059 11.842980 10.861062 40 H 9.972053 10.691000 10.516612 9.626072 8.858040 41 H 7.563218 8.369203 8.292205 7.409863 6.523626 42 H 4.067403 5.029924 5.122798 4.187302 2.935235 43 H 4.477129 5.718415 6.190242 5.500013 4.192490 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820894 2.448941 0.000000 24 C 3.550266 2.240074 1.399800 0.000000 25 C 4.826486 3.621586 2.557249 1.476331 0.000000 26 C 6.053449 4.756051 3.029812 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444941 6.358943 5.235302 4.284385 2.808249 29 C 6.490065 5.565241 4.981126 3.770230 2.428836 30 C 5.121790 4.177528 3.802529 2.488607 1.405620 31 C 8.826775 7.775661 6.643204 5.717480 4.241360 32 H 6.660899 7.866387 9.922696 10.077839 11.421366 33 H 4.681817 5.301958 6.654087 7.251026 8.699164 34 H 3.901858 4.645429 6.324596 6.650907 8.023701 35 H 6.056885 7.134412 9.251391 8.982890 10.017356 36 H 1.083841 2.089331 4.482144 3.886731 4.940220 37 H 4.867371 3.511248 1.080477 2.233628 2.943358 38 H 6.240425 4.874211 2.723825 2.752499 2.168449 39 H 8.188759 6.904825 5.071875 4.665338 3.412386 40 H 6.965976 6.202908 5.925860 4.637705 3.412164 41 H 4.485619 3.782061 4.074824 2.676649 2.150441 42 H 2.714348 3.908327 6.136973 5.939037 7.130805 43 H 2.765992 3.475604 5.226345 5.387342 6.700654 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458355 1.433113 2.460770 3.729381 32 H 12.563105 13.813047 14.034344 13.027080 11.697864 33 H 9.559144 10.911716 11.471594 10.771688 9.400225 34 H 9.041949 10.324225 10.700731 9.861273 8.512361 35 H 11.271483 12.297655 12.209723 11.065792 9.919599 36 H 6.274998 7.346105 7.333733 6.231879 4.931455 37 H 2.894932 4.231812 5.284417 5.315827 4.323169 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342162 9.491179 9.599447 8.570710 7.283386 43 H 7.720281 8.969630 9.325695 8.505085 7.178393 31 32 33 34 35 31 C 0.000000 32 H 15.394952 0.000000 33 H 12.892571 4.169137 0.000000 34 H 12.090047 5.274454 3.869634 0.000000 35 H 13.417986 6.260936 7.388727 4.275206 0.000000 36 H 8.652560 6.856859 5.466885 4.527214 5.863916 37 H 6.620006 10.761967 7.267224 7.078612 10.179926 38 H 4.588495 12.564331 9.291113 8.960875 11.552645 39 H 2.677952 14.697658 11.630484 11.140898 13.266452 40 H 2.681274 13.366660 11.397757 10.371408 11.180430 41 H 4.606705 10.950724 8.969435 7.953648 9.055838 42 H 10.923394 4.592468 3.849903 4.529314 6.157843 43 H 10.701662 5.142291 2.792749 4.526401 7.271871 36 37 38 39 40 36 H 0.000000 37 H 5.559945 0.000000 38 H 6.633927 2.223922 0.000000 39 H 8.348836 4.675243 2.455015 0.000000 40 H 6.550289 6.340385 4.963044 4.307127 0.000000 41 H 4.117545 4.805159 4.304102 4.962841 2.481652 42 H 2.702913 7.112769 8.518627 10.425841 8.902802 43 H 3.318125 6.060781 7.688006 9.794603 9.031692 41 42 43 41 H 0.000000 42 H 6.540213 0.000000 43 H 6.661301 1.782514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102917 0.0577496 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1285948654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000090 -0.000047 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 3.66D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3019 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2347 1594. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 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 -0.000000190 0.000000163 0.000000175 2 9 -0.000000779 -0.000000112 -0.000000098 3 9 -0.000001099 -0.000000485 -0.000000522 4 8 0.000000090 -0.000000538 0.000000213 5 1 -0.000000596 0.000000045 -0.000000353 6 7 -0.000001116 0.000000165 -0.000001261 7 7 0.000000564 0.000000505 0.000000080 8 7 -0.000000981 -0.000000183 -0.000001121 9 7 0.000000072 0.000000154 0.000000249 10 7 0.000000849 -0.000000604 0.000000179 11 6 -0.000000632 0.000000507 0.000000144 12 6 0.000000546 0.000000765 0.000000725 13 6 -0.000000215 0.000000482 0.000000284 14 6 -0.000001530 0.000001237 -0.000000864 15 6 0.000000312 -0.000001112 0.000000390 16 6 -0.000000096 0.000000185 -0.000000019 17 6 -0.000000051 0.000001110 0.000000818 18 6 -0.000000590 -0.000000109 0.000000241 19 6 -0.000001078 0.000000087 0.000000227 20 6 0.000001222 0.000001036 0.000000632 21 6 0.000000251 -0.000000132 0.000000212 22 6 0.000000577 -0.000000561 0.000000202 23 6 0.000000419 -0.000000218 -0.000000788 24 6 0.000000401 -0.000000018 0.000000516 25 6 0.000000473 -0.000000042 -0.000000338 26 6 0.000000586 -0.000000294 -0.000000024 27 6 0.000000597 -0.000000272 0.000000081 28 6 0.000000758 -0.000000644 -0.000000228 29 6 0.000000420 -0.000000344 0.000000463 30 6 0.000000361 -0.000000466 0.000000074 31 6 0.000000507 -0.000000333 0.000000564 32 1 -0.000000616 0.000000375 -0.000000415 33 1 -0.000000168 0.000000226 -0.000000425 34 1 -0.000000386 0.000000010 -0.000000003 35 1 -0.000000488 0.000000184 0.000000257 36 1 -0.000000422 0.000000189 0.000000225 37 1 0.000000439 -0.000000300 -0.000000101 38 1 0.000000494 -0.000000414 -0.000000116 39 1 0.000000749 -0.000000495 0.000000074 40 1 0.000000420 -0.000000338 0.000000269 41 1 0.000000252 -0.000000172 0.000000162 42 1 -0.000000322 0.000000520 -0.000000292 43 1 -0.000000004 0.000000241 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001229 RMS 0.000000226 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 20 DE= -1.40D-10 DEPred=-1.79D-10 R= 7.81D-01 Trust test= 7.81D-01 RLast= 3.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00345 0.00404 0.00878 0.01089 Eigenvalues --- 0.01211 0.01465 0.01474 0.01627 0.01732 Eigenvalues --- 0.01767 0.01784 0.01944 0.02011 0.02018 Eigenvalues --- 0.02038 0.02073 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02152 0.02158 0.02165 0.02217 Eigenvalues --- 0.02231 0.02271 0.02341 0.02418 0.02443 Eigenvalues --- 0.02484 0.03206 0.03548 0.04607 0.04839 Eigenvalues --- 0.05528 0.06170 0.06313 0.07067 0.07791 Eigenvalues --- 0.07961 0.08104 0.09497 0.12824 0.13473 Eigenvalues --- 0.15538 0.15771 0.15863 0.15987 0.15990 Eigenvalues --- 0.16002 0.16003 0.16009 0.16026 0.16113 Eigenvalues --- 0.16467 0.17544 0.19874 0.20509 0.22029 Eigenvalues --- 0.22665 0.22972 0.23299 0.23596 0.23814 Eigenvalues --- 0.24067 0.24284 0.24475 0.24918 0.25008 Eigenvalues --- 0.25059 0.25203 0.25312 0.25784 0.26034 Eigenvalues --- 0.26216 0.27810 0.31323 0.33075 0.33785 Eigenvalues --- 0.34398 0.34694 0.35012 0.35106 0.35316 Eigenvalues --- 0.35381 0.35401 0.35496 0.35574 0.35699 Eigenvalues --- 0.35907 0.36030 0.36480 0.37098 0.38488 Eigenvalues --- 0.39158 0.39609 0.40630 0.41290 0.41916 Eigenvalues --- 0.42832 0.43457 0.44081 0.44831 0.44920 Eigenvalues --- 0.45514 0.45851 0.46077 0.46236 0.48339 Eigenvalues --- 0.48605 0.50175 0.50677 0.50736 0.51449 Eigenvalues --- 0.52423 0.53295 0.54139 0.54792 0.55120 Eigenvalues --- 0.58937 0.64778 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.87097931D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.49723663D-04 Quartic linear search produced a step of 0.96526. Iteration 1 RMS(Cart)= 0.00037555 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 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38918 R2 3.22375 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00001 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 0.00000 2.57694 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53774 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94395 0.00000 0.00000 0.00000 0.00000 2.94395 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97893 -0.00000 -0.00001 -0.00001 -0.00001 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 0.00000 2.62411 R39 2.04936 0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 0.00000 2.62349 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90049 -0.00000 -0.00001 0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A5 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 -0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 -0.00000 -0.00000 -0.00000 2.26287 A8 1.96626 -0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14931 A11 2.12081 0.00000 0.00000 -0.00000 0.00000 2.12081 A12 1.92818 0.00000 -0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 0.00000 2.21353 A14 2.14148 0.00000 -0.00000 -0.00000 -0.00000 2.14147 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 -0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00001 -0.00001 1.90709 A18 1.91511 0.00000 -0.00000 0.00001 0.00000 1.91511 A19 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 -0.00001 0.00000 -0.00000 1.83187 A22 1.94564 -0.00000 0.00000 -0.00000 -0.00000 1.94564 A23 1.95376 -0.00000 -0.00000 0.00000 -0.00000 1.95376 A24 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A25 1.93931 -0.00000 -0.00000 0.00000 -0.00000 1.93931 A26 1.86264 0.00000 0.00001 -0.00000 0.00001 1.86265 A27 2.09778 0.00000 0.00000 -0.00000 0.00000 2.09779 A28 2.11896 -0.00000 -0.00000 0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 -0.00000 0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 0.00000 2.08255 A31 2.13102 0.00000 -0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06777 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 -0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.12824 0.00000 0.00000 -0.00000 0.00000 2.12824 A40 2.06430 -0.00000 -0.00000 0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10576 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 -0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 -0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19237 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94933 A50 2.09985 -0.00000 -0.00000 -0.00001 -0.00001 2.09984 A51 2.23398 0.00000 0.00000 0.00001 0.00001 2.23399 A52 2.00008 0.00000 -0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 -0.00000 -0.00000 -0.00001 2.09255 A54 2.19051 0.00000 0.00000 0.00001 0.00001 2.19052 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 -0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 -0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00001 2.10493 A60 2.06973 0.00000 -0.00000 -0.00000 -0.00001 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 -0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 0.00000 2.09305 A68 2.09034 0.00000 -0.00000 0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 -0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D2 3.09126 0.00000 -0.00000 0.00001 0.00001 3.09127 D3 -0.00146 0.00000 0.00001 0.00001 0.00001 -0.00145 D4 3.13286 0.00000 0.00002 0.00006 0.00007 3.13293 D5 -2.91814 0.00000 -0.00003 -0.00001 -0.00004 -2.91818 D6 -0.82547 -0.00000 -0.00003 -0.00001 -0.00005 -0.82552 D7 1.25952 0.00000 -0.00002 -0.00002 -0.00004 1.25948 D8 0.00278 -0.00000 0.00002 -0.00004 -0.00003 0.00276 D9 3.13735 -0.00000 0.00001 -0.00002 -0.00001 3.13733 D10 -0.00462 0.00000 -0.00002 0.00008 0.00005 -0.00456 D11 3.13426 -0.00000 -0.00000 0.00000 -0.00000 3.13426 D12 -0.00307 0.00000 -0.00001 0.00005 0.00004 -0.00303 D13 -3.11936 0.00000 -0.00001 0.00003 0.00002 -3.11934 D14 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 D15 -3.13453 -0.00000 0.00001 -0.00003 -0.00002 -3.13455 D16 0.00511 -0.00000 0.00003 -0.00009 -0.00006 0.00505 D17 -3.13390 -0.00000 0.00001 -0.00001 -0.00001 -3.13391 D18 3.11848 -0.00000 0.00002 -0.00006 -0.00004 3.11844 D19 -0.02053 0.00000 0.00000 0.00001 0.00001 -0.02052 D20 1.79964 0.00000 0.00000 0.00002 0.00002 1.79965 D21 -0.31522 0.00000 0.00000 0.00001 0.00001 -0.31520 D22 -2.39017 0.00000 0.00000 0.00001 0.00001 -2.39016 D23 -1.31097 0.00000 0.00001 -0.00001 -0.00000 -1.31097 D24 2.85736 0.00000 0.00001 -0.00002 -0.00001 2.85736 D25 0.78241 0.00000 0.00001 -0.00002 -0.00001 0.78240 D26 0.01040 0.00000 -0.00000 -0.00000 -0.00000 0.01040 D27 -3.08773 -0.00000 -0.00000 -0.00002 -0.00002 -3.08775 D28 -0.01183 -0.00000 0.00000 0.00001 0.00001 -0.01182 D29 3.13926 -0.00000 -0.00000 -0.00001 -0.00002 3.13925 D30 1.12419 -0.00000 -0.00001 -0.00005 -0.00006 1.12413 D31 -0.97735 0.00000 -0.00000 -0.00005 -0.00005 -0.97740 D32 -3.04394 -0.00000 -0.00001 -0.00005 -0.00006 -3.04401 D33 -3.06731 -0.00000 -0.00001 -0.00004 -0.00005 -3.06736 D34 1.11434 0.00000 -0.00001 -0.00004 -0.00005 1.11429 D35 -0.95226 -0.00000 -0.00002 -0.00004 -0.00006 -0.95232 D36 -0.98455 0.00000 -0.00001 -0.00004 -0.00005 -0.98460 D37 -3.08609 0.00000 -0.00001 -0.00004 -0.00004 -3.08613 D38 1.13050 -0.00000 -0.00002 -0.00004 -0.00006 1.13045 D39 -0.05034 -0.00000 -0.00001 0.00000 -0.00001 -0.05035 D40 -3.13482 -0.00000 -0.00001 0.00000 -0.00001 -3.13483 D41 1.98197 0.00000 -0.00002 0.00000 -0.00002 1.98195 D42 -1.10251 0.00000 -0.00002 0.00000 -0.00001 -1.10252 D43 -2.18859 -0.00000 -0.00002 0.00001 -0.00001 -2.18860 D44 1.01012 -0.00000 -0.00001 0.00001 -0.00001 1.01011 D45 0.12419 0.00000 0.00004 0.00001 0.00005 0.12423 D46 -3.01032 0.00000 0.00002 0.00002 0.00004 -3.01028 D47 -1.91771 -0.00000 0.00005 0.00001 0.00005 -1.91765 D48 1.23097 -0.00000 0.00003 0.00001 0.00005 1.23101 D49 2.25733 0.00000 0.00004 0.00000 0.00005 2.25738 D50 -0.87718 0.00000 0.00003 0.00001 0.00004 -0.87714 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00001 -0.00000 0.00001 -0.03164 D53 -0.02076 -0.00000 -0.00000 -0.00000 -0.00001 -0.02076 D54 3.05457 -0.00000 0.00000 0.00000 0.00001 3.05458 D55 0.05744 -0.00000 0.00001 -0.00001 -0.00000 0.05744 D56 -3.13068 0.00000 -0.00001 0.00001 0.00001 -3.13067 D57 -3.02807 -0.00000 0.00001 -0.00001 -0.00000 -3.02807 D58 0.06699 0.00000 -0.00000 0.00001 0.00001 0.06700 D59 -3.13531 -0.00000 -0.00000 0.00000 -0.00000 -3.13532 D60 -0.05615 -0.00000 0.00001 -0.00001 -0.00000 -0.05615 D61 0.07013 -0.00000 -0.00001 -0.00000 -0.00001 0.07012 D62 -3.13388 -0.00000 -0.00000 -0.00001 -0.00001 -3.13390 D63 -3.11905 -0.00000 0.00000 -0.00000 0.00000 -3.11904 D64 0.08943 -0.00000 -0.00000 -0.00000 -0.00000 0.08943 D65 0.08572 0.00000 -0.00000 0.00001 0.00000 0.08573 D66 -2.98899 -0.00000 -0.00001 0.00001 -0.00000 -2.98899 D67 -0.03893 0.00000 -0.00000 0.00000 0.00000 -0.03892 D68 3.03263 0.00000 0.00000 0.00000 0.00001 3.03263 D69 3.05699 0.00000 -0.00001 0.00001 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00001 -0.00001 -0.03697 D71 0.06679 -0.00000 -0.00002 0.00000 -0.00001 0.06678 D72 -3.12427 -0.00000 -0.00002 0.00002 0.00000 -3.12427 D73 -3.08178 -0.00000 -0.00000 -0.00000 -0.00000 -3.08179 D74 0.01034 -0.00000 -0.00000 0.00001 0.00001 0.01035 D75 0.00781 0.00000 -0.00001 -0.00001 -0.00002 0.00780 D76 3.13929 -0.00000 0.00000 0.00001 0.00002 3.13930 D77 -3.12581 0.00000 -0.00002 -0.00006 -0.00008 -3.12590 D78 0.00566 -0.00000 -0.00001 -0.00004 -0.00005 0.00561 D79 -3.08210 -0.00000 -0.00013 -0.00053 -0.00066 -3.08276 D80 0.05919 -0.00000 -0.00013 -0.00052 -0.00065 0.05855 D81 0.07011 -0.00000 -0.00014 -0.00055 -0.00069 0.06941 D82 -3.07178 -0.00000 -0.00014 -0.00054 -0.00068 -3.07246 D83 -3.13919 -0.00000 -0.00001 -0.00001 -0.00002 -3.13921 D84 0.00795 -0.00000 -0.00002 -0.00006 -0.00007 0.00788 D85 0.00269 -0.00000 -0.00001 -0.00002 -0.00003 0.00266 D86 -3.13335 -0.00000 -0.00002 -0.00007 -0.00008 -3.13343 D87 3.13942 0.00000 0.00000 0.00001 0.00002 3.13944 D88 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D89 -0.00246 0.00000 0.00001 0.00002 0.00003 -0.00243 D90 3.13994 0.00000 0.00000 0.00002 0.00002 3.13997 D91 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00100 D92 -3.14063 0.00000 -0.00000 -0.00001 -0.00001 -3.14064 D93 3.13514 0.00000 0.00001 0.00005 0.00006 3.13521 D94 -0.00448 0.00000 0.00001 0.00004 0.00005 -0.00444 D95 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00001 0.00002 0.00003 3.13871 D98 -0.00198 -0.00000 0.00000 0.00001 0.00002 -0.00196 D99 0.00118 -0.00000 -0.00000 -0.00001 -0.00001 0.00117 D100 -3.14097 -0.00000 -0.00000 -0.00001 -0.00001 -3.14098 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00001 -0.00001 0.00054 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14049 -0.00000 -0.00000 -0.00001 -0.00001 -3.14050 D106 0.00028 0.00000 -0.00000 -0.00001 -0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002277 0.000006 NO RMS Displacement 0.000376 0.000004 NO Predicted change in Energy=-5.713109D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177422 5.322878 7.730799 2 9 0 -0.341272 7.439809 1.383470 3 9 0 2.915436 10.185476 4.810280 4 8 0 2.685975 5.923717 5.016322 5 1 0 1.734815 5.741334 4.992916 6 7 0 5.232931 6.059848 1.634909 7 7 0 4.966788 8.137050 2.516384 8 7 0 4.760982 7.180844 3.466579 9 7 0 1.865827 7.708026 8.759956 10 7 0 -0.068976 9.176324 15.990310 11 6 0 5.244818 7.411636 1.444629 12 6 0 4.921688 5.954299 2.915444 13 6 0 4.395558 7.545287 4.819506 14 6 0 2.882927 7.327555 5.122009 15 6 0 1.988953 8.115113 4.089766 16 6 0 1.183984 7.418000 3.178662 17 6 0 0.434313 8.130059 2.248634 18 6 0 0.408204 9.530754 2.237449 19 6 0 1.237869 10.186470 3.120786 20 6 0 2.025623 9.511032 4.009944 21 6 0 2.528742 7.837020 6.469154 22 6 0 2.184943 7.111550 7.599867 23 6 0 1.745003 5.481123 9.373412 24 6 0 1.628138 6.824097 9.750511 25 6 0 1.265953 7.308132 11.097391 26 6 0 1.078410 6.425056 12.174192 27 6 0 0.735152 6.900918 13.432762 28 6 0 0.573043 8.281283 13.638872 29 6 0 0.760605 9.173072 12.569081 30 6 0 1.103408 8.687333 11.314533 31 6 0 0.218793 8.776012 14.936395 32 1 0 5.470245 7.872733 0.493027 33 1 0 4.800492 5.041194 3.478913 34 1 0 1.170469 6.336504 3.133276 35 1 0 -0.300104 10.041587 1.588230 36 1 0 2.528898 8.913047 6.599065 37 1 0 1.590044 4.602983 9.983567 38 1 0 1.204048 5.356269 12.040038 39 1 0 0.593222 6.212529 14.258319 40 1 0 0.636089 10.238453 12.728145 41 1 0 1.249113 9.369703 10.485810 42 1 0 4.649465 8.594261 4.953581 43 1 0 4.966964 6.935627 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149391 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826309 4.965921 4.272902 0.000000 5 H 2.804820 4.497004 4.601915 0.968771 0.000000 6 N 6.858509 5.747978 5.698647 4.235501 4.859473 7 N 6.549065 5.472215 3.696763 4.043592 4.724226 8 N 5.320752 5.517191 3.773511 2.878841 3.682333 9 N 2.616331 7.704270 4.779056 4.227434 4.251545 10 N 9.386952 14.712219 11.615428 11.772749 11.661711 11 C 7.299847 5.586496 4.944473 4.638811 5.263114 12 C 5.578292 5.679122 5.051565 3.068067 3.810171 13 C 4.281923 5.852779 3.026787 2.364509 3.219297 14 C 3.364856 4.938090 2.875055 1.421521 1.962377 15 C 4.592300 3.634559 2.379899 2.479226 2.552467 16 C 5.108660 2.355758 3.649525 2.804612 2.531035 17 C 6.401002 1.351475 4.116157 4.195000 3.863728 18 C 7.142356 2.379715 3.651621 5.091276 4.869517 19 C 6.766795 3.613323 2.380887 4.884785 4.848820 20 C 5.604324 4.097624 1.373747 3.783872 3.906587 21 C 2.834799 5.853113 2.901145 2.407524 2.683561 22 C 1.793474 6.718117 4.214788 2.887332 2.979312 23 C 1.705931 8.486940 6.657554 4.479459 4.388229 24 C 2.575774 8.617717 6.112437 4.933787 4.880417 25 C 4.013222 9.846866 7.108282 6.396286 6.319755 26 C 4.708117 10.930915 8.470102 7.353279 7.243554 27 C 6.089560 12.109274 9.480989 8.694660 8.577585 28 C 6.799377 12.318235 9.330423 9.185368 9.085902 29 C 6.343527 11.372608 8.115863 8.444497 8.374018 30 C 5.031522 10.112835 6.916154 7.057589 7.002888 31 C 8.226844 13.630145 10.573394 10.612748 10.506206 32 H 8.350436 5.895256 5.523993 5.657828 6.224572 33 H 5.003837 6.048303 5.638228 2.759286 3.490098 34 H 4.814417 2.562121 4.546630 2.452144 2.032480 35 H 8.132375 2.610148 4.554340 6.133950 5.850210 36 H 3.780698 6.132759 2.228954 3.386125 3.642808 37 H 2.436847 9.259547 7.725528 5.255371 5.120879 38 H 4.417930 10.967752 8.861122 7.200742 7.077564 39 H 6.775668 12.966928 10.509159 9.480377 9.347350 40 H 7.177190 11.725583 8.239588 9.071450 9.014713 41 H 4.982834 9.439619 5.971077 6.622288 6.600974 42 H 4.952362 6.243869 2.357829 3.315273 4.078716 43 H 3.905385 6.751028 3.908941 2.546510 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272135 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051098 6.984426 6.056376 0.000000 10 N 15.617304 14.421709 13.570346 7.627410 0.000000 11 C 1.365167 1.323700 2.091804 8.063463 15.586127 12 C 1.322037 2.219388 1.354248 6.824380 14.361069 13 C 3.612393 2.445579 1.448021 4.685421 12.139984 14 C 4.391978 3.433226 2.507800 3.796566 11.412785 15 C 4.557832 3.368014 2.990881 4.689515 12.123704 16 C 4.541115 3.907077 3.596394 5.630263 12.992303 17 C 5.262050 4.540382 4.593960 6.680169 13.790636 18 C 5.973964 4.775029 5.097010 6.927489 13.765701 19 C 5.932737 4.297704 4.643887 6.191708 12.975087 20 C 5.276201 3.573374 3.634173 5.083206 12.166698 21 C 5.817294 4.653867 3.798542 2.388278 9.959633 22 C 6.780637 5.884905 4.870816 1.342917 8.929893 23 C 8.507937 8.028242 6.846594 2.313012 7.792842 24 C 8.913002 8.074839 7.030632 1.348713 6.881007 25 C 10.336039 9.381736 8.394089 2.446092 5.404890 26 C 11.334457 10.551003 9.484465 3.731360 4.842388 27 C 12.654121 11.772939 10.752231 4.874933 3.516411 28 C 13.066923 11.959747 11.055558 5.079738 2.596641 29 C 12.216791 10.946325 10.140391 4.228156 3.520373 30 C 10.846740 9.624757 8.788501 2.840104 4.845254 31 C 14.472341 13.311964 12.439161 6.480872 1.163529 32 H 2.155635 2.101738 3.134290 9.020037 16.509031 33 H 2.150583 3.246296 2.140050 6.604065 14.047992 34 H 4.338806 4.246711 3.703482 5.833021 13.225133 35 H 6.816957 5.677049 6.109553 7.846683 14.429900 36 H 6.332092 4.818066 4.218435 2.561482 9.747500 37 H 9.224596 8.924733 7.692292 3.348817 7.729732 38 H 11.180055 10.610888 9.459654 4.089945 5.640751 39 H 13.449933 12.676944 11.609027 5.838496 3.496053 40 H 12.714228 11.289416 10.589633 4.864344 3.502421 41 H 10.254970 8.879881 8.148247 2.473879 5.663416 42 H 4.216310 2.499933 2.054594 4.798181 12.017149 43 H 3.995440 3.238792 2.082296 4.548012 11.828904 11 12 13 14 15 11 C 0.000000 12 C 2.095600 0.000000 13 C 3.482657 2.536436 0.000000 14 C 4.371352 3.303227 1.557873 0.000000 15 C 4.253503 3.827412 2.578560 1.576376 0.000000 16 C 4.415573 4.022702 3.608709 2.582863 1.401446 17 C 4.929860 5.031411 4.758446 3.859534 2.409750 18 C 5.339669 5.798469 5.148601 4.393066 2.816715 19 C 5.154110 5.614620 4.453369 3.858044 2.406984 20 C 4.620771 4.715451 3.183730 2.596003 1.398681 21 C 5.727466 4.679710 2.508276 1.483173 2.455645 22 C 6.880395 5.547326 3.578457 2.583335 3.656003 23 C 8.879255 7.212529 5.658999 4.772694 5.908834 24 C 9.078174 7.636895 5.700311 4.821929 5.817297 25 C 10.441163 9.063196 7.018726 6.190329 7.090892 26 C 11.552308 10.035777 8.145539 7.335127 8.309231 27 C 12.818473 11.359453 9.380937 8.594393 9.504623 28 C 13.087449 11.803283 9.640256 8.875930 9.654939 29 C 12.122881 10.993990 8.713121 7.960469 8.632896 30 C 10.779317 9.622549 7.370746 6.585062 7.301293 31 C 14.462025 13.212969 11.014149 10.272186 11.009977 32 H 1.081191 3.138376 4.469965 5.330938 5.011454 33 H 3.155112 1.079790 2.869085 3.406504 4.210330 34 H 4.539577 3.776926 3.834805 2.805308 2.179045 35 H 6.138683 6.762731 6.222693 5.475879 3.899842 36 H 6.016532 5.296102 2.919249 2.195636 2.687903 37 H 9.703575 7.929961 6.572335 5.720978 6.872487 38 H 11.524541 9.871003 8.192290 7.386727 8.451870 39 H 13.684511 12.143439 10.262806 9.484630 10.438743 40 H 12.511955 11.532972 9.161513 8.448368 8.997800 41 H 10.076836 9.080927 6.733172 5.967418 6.559782 42 H 3.750438 3.346267 1.087562 2.180268 2.837972 43 H 4.116536 2.787498 1.092997 2.158355 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390679 0.000000 18 C 2.439559 1.400983 0.000000 19 C 2.769600 2.373853 1.377894 0.000000 20 C 2.404199 2.746191 2.399619 1.366519 0.000000 21 C 3.579286 4.720730 5.027200 4.289270 3.017144 22 C 4.543443 5.721692 6.145313 5.514911 4.320931 23 C 6.514687 7.713445 8.313153 7.841735 6.714589 24 C 6.613561 7.707718 8.078387 7.443864 6.350726 25 C 7.919915 8.925676 9.174658 8.480085 7.460682 26 C 9.050781 10.091512 10.432325 9.804990 8.779260 27 C 10.276935 11.255488 11.504694 10.834409 9.862429 28 C 10.513539 11.392087 11.470868 10.709896 9.815219 29 C 9.562400 10.378148 10.343826 9.514464 8.658713 30 C 8.234689 9.107622 9.142654 8.330845 7.408507 31 C 11.875187 12.706021 12.722764 11.943053 11.099198 32 H 5.078528 5.339381 5.605025 5.492859 5.188271 33 H 4.338028 5.488005 6.402311 6.268525 5.287849 34 H 1.082532 2.131046 3.403937 3.850576 3.402567 35 H 3.408109 2.151614 1.088180 2.176024 3.399293 36 H 3.967760 4.891483 4.889029 3.922599 2.704518 37 H 7.375360 8.579345 9.256458 8.854214 7.743568 38 H 9.098083 10.205782 10.684121 10.143226 9.078516 39 H 11.160688 12.162841 12.471815 11.842821 10.860989 40 H 9.972350 10.691408 10.517009 9.626328 8.858159 41 H 7.563584 8.369688 8.292679 7.410183 6.523786 42 H 4.067368 5.029883 5.122762 4.187273 2.935212 43 H 4.477131 5.718415 6.190239 5.500004 4.192478 21 22 23 24 25 21 C 0.000000 22 C 1.386729 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550268 2.240074 1.399801 0.000000 25 C 4.826483 3.621583 2.557256 1.476331 0.000000 26 C 6.053476 4.756064 3.029807 2.517075 1.405168 27 C 7.251558 6.014061 4.417460 3.789763 2.429307 28 C 7.444931 6.358937 5.235317 4.284387 2.808251 29 C 6.490027 5.565222 4.981148 3.770229 2.428837 30 C 5.121749 4.177506 3.802550 2.488605 1.405620 31 C 8.826763 7.775655 6.643222 5.717483 4.241364 32 H 6.660916 7.866370 9.922623 10.077819 11.421356 33 H 4.681777 5.301862 6.653921 7.250898 8.699034 34 H 3.901863 4.645459 6.324639 6.650941 8.023734 35 H 6.056889 7.134449 9.251452 8.982939 10.017408 36 H 1.083841 2.089330 4.482142 3.886733 4.940215 37 H 4.867366 3.511245 1.080477 2.233633 2.943377 38 H 6.240488 4.874247 2.723805 2.752509 2.168452 39 H 8.188791 6.904839 5.071871 4.665340 3.412386 40 H 6.965917 6.202879 5.925886 4.637703 3.412165 41 H 4.485543 3.782023 4.074849 2.676646 2.150440 42 H 2.714377 3.908341 6.136973 5.939060 7.130827 43 H 2.765965 3.475543 5.226262 5.387276 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405051 0.000000 29 C 2.794375 2.430901 1.405319 0.000000 30 C 2.420235 2.795315 2.418412 1.388289 0.000000 31 C 3.727693 2.458356 1.433113 2.460771 3.729382 32 H 12.563184 13.813120 14.034341 13.026997 11.697770 33 H 9.559124 10.911677 11.471455 10.771456 9.399985 34 H 9.041819 10.324122 10.700778 9.861466 8.512571 35 H 11.271300 12.297500 12.209793 11.066097 9.919921 36 H 6.275035 7.346129 7.333715 6.231818 4.931390 37 H 2.894920 4.231819 5.284453 5.315879 4.323217 38 H 1.084476 2.132015 3.392661 3.878726 3.410642 39 H 2.150386 1.084236 2.159599 3.412677 3.879539 40 H 3.878725 3.412542 2.159609 1.084363 2.150037 41 H 3.398635 3.878606 3.403459 2.148795 1.083347 42 H 8.342369 9.491353 9.599451 8.570536 7.283193 43 H 7.720444 8.969748 9.325602 8.504785 7.178068 31 32 33 34 35 31 C 0.000000 32 H 15.394951 0.000000 33 H 12.892429 4.169136 0.000000 34 H 12.090099 5.274370 3.869672 0.000000 35 H 13.418064 6.261016 7.388823 4.275207 0.000000 36 H 8.652539 6.856929 5.466876 4.527207 5.863901 37 H 6.620046 10.761857 7.267017 7.078674 10.180018 38 H 4.588492 12.564493 9.291208 8.960602 11.552271 39 H 2.677953 14.697785 11.630509 11.140699 13.266156 40 H 2.681275 13.366518 11.397459 10.371706 11.180918 41 H 4.606705 10.950552 8.969108 7.954008 9.056403 42 H 10.923391 4.592474 3.849901 4.529281 6.157806 43 H 10.701562 5.142291 2.792737 4.526407 7.271869 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.634010 2.223849 0.000000 39 H 8.348881 4.675232 2.455007 0.000000 40 H 6.550195 6.340447 4.963043 4.307126 0.000000 41 H 4.117423 4.805216 4.304104 4.962839 2.481651 42 H 2.702970 7.112744 8.519000 10.426117 8.902495 43 H 3.318117 6.060665 7.688391 9.794849 9.031246 41 42 43 41 H 0.000000 42 H 6.539822 0.000000 43 H 6.660759 1.782516 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102891 0.0577495 0.0546049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1276816389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000494 -0.000271 0.000140 Rot= 1.000000 0.000004 -0.000002 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2166 1869. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2929 229. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000024 0.000000481 -0.000000331 2 9 -0.000000804 -0.000000032 0.000000069 3 9 -0.000000567 0.000000143 -0.000000386 4 8 -0.000000350 0.000000356 0.000001616 5 1 0.000000126 0.000000207 -0.000000475 6 7 0.000004797 0.000001217 0.000000545 7 7 -0.000003262 -0.000000548 -0.000000604 8 7 0.000003998 0.000000763 0.000001090 9 7 0.000000793 -0.000000063 0.000000413 10 7 0.000000780 -0.000000613 0.000000200 11 6 -0.000001576 0.000000377 -0.000001935 12 6 -0.000007445 0.000000398 -0.000000960 13 6 0.000001715 -0.000000164 0.000000402 14 6 -0.000001090 -0.000000758 -0.000001158 15 6 -0.000000243 0.000000696 -0.000001038 16 6 -0.000000240 -0.000000258 0.000000519 17 6 -0.000000432 0.000000681 0.000000506 18 6 -0.000000569 -0.000000071 -0.000000264 19 6 -0.000000537 0.000000474 0.000000305 20 6 0.000000076 -0.000000205 0.000000880 21 6 0.000000306 0.000000423 0.000000727 22 6 0.000000392 -0.000000769 -0.000001322 23 6 0.000000235 -0.000000746 0.000000099 24 6 -0.000000202 0.000000147 -0.000000250 25 6 0.000000346 -0.000000174 0.000000069 26 6 0.000000678 -0.000000428 0.000000962 27 6 0.000000709 -0.000000748 -0.000000118 28 6 0.000000498 -0.000000296 0.000000177 29 6 0.000000519 -0.000000444 0.000000106 30 6 -0.000000031 0.000000236 0.000000319 31 6 0.000000746 -0.000000505 0.000000108 32 1 -0.000000329 0.000000493 -0.000000256 33 1 -0.000000160 0.000000464 -0.000000730 34 1 -0.000000219 0.000000362 -0.000000280 35 1 -0.000000476 0.000000265 0.000000302 36 1 -0.000000076 -0.000000321 0.000000031 37 1 0.000000353 -0.000000086 -0.000000046 38 1 0.000000631 -0.000000179 0.000000029 39 1 0.000000719 -0.000000462 0.000000048 40 1 0.000000434 -0.000000396 0.000000223 41 1 0.000000238 -0.000000309 0.000000332 42 1 -0.000000716 -0.000000058 0.000000052 43 1 0.000000212 0.000000450 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007445 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003024 RMS 0.000000478 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= 3.18D-11 DEPred=-5.71D-10 R=-5.57D-02 Trust test=-5.57D-02 RLast= 1.38D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00048 0.00363 0.00447 0.00833 0.01070 Eigenvalues --- 0.01210 0.01463 0.01471 0.01626 0.01733 Eigenvalues --- 0.01770 0.01783 0.01944 0.02010 0.02018 Eigenvalues --- 0.02039 0.02061 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02149 0.02158 0.02165 0.02216 Eigenvalues --- 0.02229 0.02266 0.02332 0.02420 0.02443 Eigenvalues --- 0.02487 0.03545 0.04487 0.04602 0.04923 Eigenvalues --- 0.05538 0.06178 0.06287 0.07133 0.07809 Eigenvalues --- 0.07961 0.08130 0.09505 0.12824 0.13496 Eigenvalues --- 0.15543 0.15751 0.15877 0.15988 0.15991 Eigenvalues --- 0.16002 0.16004 0.16009 0.16018 0.16117 Eigenvalues --- 0.16423 0.17515 0.19762 0.20598 0.22036 Eigenvalues --- 0.22722 0.22970 0.23302 0.23592 0.23804 Eigenvalues --- 0.24062 0.24295 0.24495 0.24895 0.24996 Eigenvalues --- 0.25045 0.25221 0.25409 0.25783 0.25986 Eigenvalues --- 0.26182 0.27819 0.31291 0.32992 0.33882 Eigenvalues --- 0.34384 0.34663 0.35011 0.35111 0.35315 Eigenvalues --- 0.35381 0.35403 0.35500 0.35574 0.35706 Eigenvalues --- 0.35905 0.36051 0.36494 0.36953 0.38482 Eigenvalues --- 0.39137 0.39562 0.40613 0.41301 0.41918 Eigenvalues --- 0.42848 0.43496 0.44090 0.44727 0.44925 Eigenvalues --- 0.45392 0.45858 0.46079 0.46191 0.48339 Eigenvalues --- 0.48617 0.50132 0.50673 0.50747 0.51289 Eigenvalues --- 0.52463 0.53281 0.54349 0.54754 0.55261 Eigenvalues --- 0.58877 0.64794 1.25696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.24407188D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04723 0.95277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036236 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38918 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 -0.00001 0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57694 0.00000 -0.00000 0.00000 0.00000 2.57694 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53774 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R18 2.94395 0.00000 -0.00000 0.00000 0.00000 2.94395 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00001 -0.00001 0.00000 2.97892 R22 2.80279 0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R32 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 0.00000 -0.00000 2.70819 R44 2.62349 -0.00000 -0.00000 0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 0.00000 1.90049 A3 1.78863 0.00000 0.00000 -0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91091 A6 2.10906 -0.00000 -0.00000 -0.00000 -0.00000 2.10906 A7 2.26287 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14931 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 -0.00000 0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 0.00000 -0.00000 2.21353 A14 2.14147 0.00000 0.00000 -0.00000 0.00000 2.14147 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 -0.00000 -0.00000 -0.00000 1.87446 A17 1.90709 0.00000 0.00001 0.00000 0.00001 1.90710 A18 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A19 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A20 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94564 0.00000 0.00000 -0.00000 0.00000 1.94564 A23 1.95376 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A25 1.93931 -0.00000 0.00000 -0.00001 -0.00000 1.93930 A26 1.86265 0.00000 -0.00001 0.00001 0.00000 1.86265 A27 2.09779 0.00000 -0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 0.00000 2.13102 A32 2.06777 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 0.00000 2.08843 A35 2.12622 0.00000 -0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15437 -0.00000 -0.00000 0.00000 -0.00000 2.15436 A39 2.12824 0.00000 -0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10576 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-0.00001 2.10493 A60 2.06973 -0.00000 0.00001 0.00000 0.00001 2.06973 A61 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A63 2.09088 0.00000 -0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 -0.00000 0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 -0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A73 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D1 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00503 D2 3.09127 -0.00000 -0.00001 0.00000 -0.00001 3.09127 D3 -0.00145 0.00000 -0.00001 -0.00000 -0.00001 -0.00146 D4 3.13293 0.00000 -0.00007 -0.00000 -0.00007 3.13286 D5 -2.91818 0.00000 0.00004 0.00001 0.00005 -2.91813 D6 -0.82552 -0.00000 0.00004 0.00001 0.00005 -0.82547 D7 1.25948 0.00000 0.00004 0.00002 0.00005 1.25953 D8 0.00276 0.00000 0.00003 -0.00000 0.00002 0.00278 D9 3.13733 0.00000 0.00001 -0.00000 0.00001 3.13734 D10 -0.00456 -0.00000 -0.00005 0.00001 -0.00004 -0.00460 D11 3.13426 -0.00000 0.00000 -0.00000 0.00000 3.13426 D12 -0.00303 -0.00000 -0.00004 0.00001 -0.00003 -0.00306 D13 -3.11934 -0.00000 -0.00002 0.00000 -0.00002 -3.11935 D14 0.00015 0.00000 0.00001 -0.00000 0.00001 0.00016 D15 -3.13455 0.00000 0.00002 -0.00000 0.00002 -3.13453 D16 0.00505 0.00000 0.00006 -0.00001 0.00005 0.00510 D17 -3.13391 0.00000 0.00001 -0.00000 0.00001 -3.13390 D18 3.11844 0.00000 0.00004 -0.00001 0.00003 3.11847 D19 -0.02052 -0.00000 -0.00001 0.00000 -0.00001 -0.02052 D20 1.79965 -0.00000 -0.00002 0.00002 0.00000 1.79965 D21 -0.31520 -0.00000 -0.00001 0.00002 0.00001 -0.31520 D22 -2.39016 -0.00000 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-0.00448 D95 -0.00094 -0.00000 -0.00001 0.00000 -0.00001 -0.00095 D96 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13871 -0.00000 -0.00003 0.00000 -0.00003 3.13869 D98 -0.00196 0.00000 -0.00002 -0.00000 -0.00002 -0.00198 D99 0.00117 0.00000 0.00001 -0.00000 0.00001 0.00118 D100 -3.14098 0.00000 0.00001 -0.00000 0.00001 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00054 0.00000 0.00001 -0.00000 0.00001 0.00055 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14050 0.00000 0.00001 -0.00000 0.00001 -3.14049 D106 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002229 0.000006 NO RMS Displacement 0.000362 0.000004 NO Predicted change in Energy=-9.193204D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730766 2 9 0 -0.341258 7.440054 1.383470 3 9 0 2.915666 10.185424 4.810313 4 8 0 2.685862 5.923681 5.016319 5 1 0 1.734688 5.741376 4.992861 6 7 0 5.232848 6.059801 1.634844 7 7 0 4.966854 8.136970 2.516438 8 7 0 4.760966 7.180726 3.466576 9 7 0 1.865849 7.708023 8.759965 10 7 0 -0.068972 9.176325 15.990321 11 6 0 5.244845 7.411599 1.444644 12 6 0 4.921550 5.954200 2.915362 13 6 0 4.395574 7.545122 4.819524 14 6 0 2.882925 7.327502 5.122016 15 6 0 1.989018 8.115142 4.089775 16 6 0 1.183994 7.418104 3.178664 17 6 0 0.434383 8.130234 2.248640 18 6 0 0.408391 9.530931 2.237466 19 6 0 1.238105 10.186571 3.120813 20 6 0 2.025800 9.511059 4.009967 21 6 0 2.528777 7.836982 6.469165 22 6 0 2.184894 7.111530 7.599863 23 6 0 1.744779 5.481120 9.373382 24 6 0 1.628075 6.824103 9.750506 25 6 0 1.265930 7.308143 11.097394 26 6 0 1.079035 6.425117 12.174348 27 6 0 0.735784 6.900976 13.432921 28 6 0 0.573040 8.281289 13.638880 29 6 0 0.759974 9.173031 12.568939 30 6 0 1.102774 8.687296 11.314389 31 6 0 0.218795 8.776016 14.936404 32 1 0 5.470330 7.872735 0.493075 33 1 0 4.800268 5.041071 3.478772 34 1 0 1.170392 6.336610 3.133261 35 1 0 -0.299872 10.041828 1.588247 36 1 0 2.529041 8.913007 6.599092 37 1 0 1.589658 4.602993 9.983515 38 1 0 1.205227 5.356379 12.040316 39 1 0 0.594364 6.212627 14.258600 40 1 0 0.634973 10.238372 12.727890 41 1 0 1.248000 9.369629 10.485551 42 1 0 4.649567 8.594067 4.953655 43 1 0 4.966931 6.935379 5.524087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149351 0.000000 3 F 5.720051 5.466980 0.000000 4 O 2.826300 4.965928 4.272903 0.000000 5 H 2.804832 4.496973 4.601912 0.968770 0.000000 6 N 6.858606 5.747951 5.698570 4.235569 4.859505 7 N 6.549104 5.472235 3.696674 4.043635 4.724239 8 N 5.320805 5.517179 3.773457 2.878875 3.682340 9 N 2.616333 7.704272 4.779057 4.227432 4.251585 10 N 9.386941 14.712202 11.615461 11.772745 11.661741 11 C 7.299916 5.586510 4.944381 4.638875 5.263144 12 C 5.578378 5.679049 5.051501 3.068103 3.810169 13 C 4.281949 5.852785 3.026782 2.364512 3.219295 14 C 3.364858 4.938091 2.875056 1.421520 1.962377 15 C 4.592285 3.634559 2.379899 2.479230 2.552452 16 C 5.108631 2.355758 3.649525 2.804619 2.531006 17 C 6.400970 1.351475 4.116157 4.195007 3.863701 18 C 7.142328 2.379716 3.651621 5.091282 4.869496 19 C 6.766776 3.613324 2.380887 4.884791 4.848806 20 C 5.604312 4.097623 1.373748 3.783875 3.906576 21 C 2.834800 5.853114 2.901147 2.407521 2.683582 22 C 1.793474 6.718104 4.214789 2.887326 2.979340 23 C 1.705932 8.486912 6.657556 4.479453 4.388257 24 C 2.575772 8.617712 6.112436 4.933781 4.880456 25 C 4.013218 9.846867 7.108288 6.396281 6.319796 26 C 4.708112 10.931166 8.470073 7.353279 7.243697 27 C 6.089552 12.109497 9.480974 8.694659 8.577709 28 C 6.799367 12.318226 9.330446 9.185362 9.085936 29 C 6.343519 11.372363 8.115924 8.444488 8.373964 30 C 5.031516 10.112567 6.916211 7.057579 7.002819 31 C 8.226834 13.630132 10.573423 10.612743 10.506237 32 H 8.350504 5.895301 5.523892 5.657899 6.224611 33 H 5.003944 6.048198 5.638182 2.759305 3.490081 34 H 4.814392 2.562117 4.546631 2.452156 2.032448 35 H 8.132343 2.610149 4.554340 6.133956 5.850189 36 H 3.780698 6.132774 2.228958 3.386124 3.642831 37 H 2.436854 9.259489 7.725532 5.255370 5.120896 38 H 4.417921 10.968213 8.861051 7.200739 7.077795 39 H 6.775662 12.967303 10.509123 9.480379 9.347531 40 H 7.177182 11.725164 8.239683 9.071440 9.014600 41 H 4.982829 9.439115 5.971178 6.622273 6.600813 42 H 4.952361 6.243901 2.357833 3.315271 4.078712 43 H 3.905431 6.751021 3.908958 2.546495 3.486436 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051128 6.984401 6.056378 0.000000 10 N 15.617354 14.421697 13.570369 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586136 12 C 1.322037 2.219387 1.354248 6.824411 14.361127 13 C 3.612394 2.445578 1.448021 4.685415 12.140004 14 C 4.391989 3.433225 2.507800 3.796566 11.412796 15 C 4.557801 3.367993 2.990854 4.689519 12.123713 16 C 4.541100 3.907089 3.596383 5.630267 12.992299 17 C 5.262006 4.540381 4.593937 6.680173 13.790630 18 C 5.973883 4.774991 5.096968 6.927494 13.765706 19 C 5.932648 4.297639 4.643835 6.191712 12.975103 20 C 5.276130 3.573311 3.634125 5.083208 12.166717 21 C 5.817305 4.653845 3.798537 2.388277 9.959646 22 C 6.780678 5.884899 4.870831 1.342919 8.929898 23 C 8.508024 8.028263 6.846635 2.313014 7.792824 24 C 8.913053 8.074826 7.030645 1.348712 6.881004 25 C 10.336085 9.381717 8.394099 2.446095 5.404887 26 C 11.334406 10.550868 9.484348 3.731346 4.842387 27 C 12.654081 11.772818 10.752134 4.874925 3.516410 28 C 13.066969 11.959730 11.055575 5.079744 2.596641 29 C 12.216924 10.946417 10.140524 4.228178 3.520372 30 C 10.846881 9.624860 8.788646 2.840131 4.845253 31 C 14.472389 13.311950 12.439181 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020027 16.509024 33 H 2.150583 3.246295 2.140051 6.604123 14.048084 34 H 4.338828 4.246751 3.703492 5.833029 13.225128 35 H 6.816869 5.677008 6.109509 7.846689 14.429904 36 H 6.332070 4.818012 4.218406 2.561480 9.747522 37 H 9.224718 8.924779 7.692359 3.348815 7.729692 38 H 11.179909 10.610645 9.459416 4.089909 5.640755 39 H 13.449836 12.676756 11.608857 5.838482 3.496052 40 H 12.714424 11.289590 10.589851 4.864376 3.502419 41 H 10.255193 8.880096 8.148512 2.473928 5.663415 42 H 4.216305 2.499928 2.054592 4.798140 12.017139 43 H 3.995442 3.238793 2.082299 4.548032 11.828956 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371362 3.303222 1.557873 0.000000 15 C 4.253481 3.827358 2.578560 1.576378 0.000000 16 C 4.415584 4.022645 3.608713 2.582865 1.401446 17 C 4.929847 5.031333 4.758450 3.859537 2.409751 18 C 5.339609 5.798375 5.148602 4.393068 2.816716 19 C 5.154025 5.614529 4.453368 3.858046 2.406985 20 C 4.620700 4.715377 3.183728 2.596004 1.398680 21 C 5.727459 4.679717 2.508273 1.483173 2.455648 22 C 6.880411 5.547364 3.578462 2.583335 3.655998 23 C 8.879308 7.212608 5.659014 4.772696 5.908826 24 C 9.078189 7.636943 5.700307 4.821927 5.817296 25 C 10.441171 9.063243 7.018724 6.190331 7.090897 26 C 11.552215 10.035712 8.145384 7.335102 8.309307 27 C 12.818392 11.359405 9.380810 8.594376 9.504692 28 C 13.087456 11.803335 9.640267 8.875937 9.654946 29 C 12.122980 10.994141 8.713272 7.960500 8.632838 30 C 10.779426 9.622709 7.370914 6.585095 7.301221 31 C 14.462033 13.213024 11.014166 10.272195 11.009986 32 H 1.081191 3.138377 4.469966 5.330951 5.011442 33 H 3.155112 1.079790 2.869088 3.406497 4.210269 34 H 4.539625 3.776891 3.834813 2.805313 2.179047 35 H 6.138616 6.762631 6.222693 5.475881 3.899843 36 H 6.016490 5.296084 2.919233 2.195635 2.687914 37 H 9.703658 7.930073 6.572373 5.720984 6.872470 38 H 11.524353 9.870828 8.191993 7.386669 8.451994 39 H 13.684369 12.143326 10.262596 9.484599 10.438851 40 H 12.512122 11.533194 9.161766 8.448418 8.997697 41 H 10.077036 9.081183 6.733492 5.967476 6.559634 42 H 3.750433 3.346268 1.087561 2.180265 2.837988 43 H 4.116538 2.787511 1.092998 2.158357 3.509567 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439559 1.400983 0.000000 19 C 2.769601 2.373854 1.377895 0.000000 20 C 2.404198 2.746191 2.399619 1.366519 0.000000 21 C 3.579288 4.720733 5.027204 4.289273 3.017147 22 C 4.543434 5.721681 6.145305 5.514905 4.320926 23 C 6.514670 7.713423 8.313134 7.841722 6.714581 24 C 6.613558 7.707715 8.078386 7.443863 6.350725 25 C 7.919918 8.925679 9.174666 8.480092 7.460688 26 C 9.050933 10.091714 10.432520 9.805118 8.779324 27 C 10.277067 11.255668 11.504872 10.834530 9.862492 28 C 10.513538 11.392085 11.470874 10.709909 9.815233 29 C 9.562261 10.377958 10.343647 9.514355 8.658670 30 C 8.234530 9.107408 9.142452 8.330716 7.408451 31 C 11.875184 12.706017 12.722770 11.943067 11.099215 32 H 5.078559 5.339390 5.604975 5.492775 5.188201 33 H 4.337948 5.487905 6.402208 6.268438 5.287782 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408109 2.151614 1.088180 2.176024 3.399293 36 H 3.967773 4.891499 4.889046 3.922615 2.704531 37 H 7.375325 8.579299 9.256416 8.854186 7.743552 38 H 9.098354 10.206145 10.684461 10.143440 9.078613 39 H 11.160906 12.163139 12.472104 11.843012 10.861083 40 H 9.972114 10.691079 10.516692 9.626130 8.858078 41 H 7.563277 8.369276 8.292278 7.409917 6.523662 42 H 4.067392 5.029913 5.122789 4.187296 2.935230 43 H 4.477125 5.718411 6.190239 5.500011 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826485 3.621585 2.557249 1.476331 0.000000 26 C 6.053448 4.756049 3.029811 2.517071 1.405168 27 C 7.251540 6.014052 4.417456 3.789759 2.429306 28 C 7.444939 6.358941 5.235302 4.284384 2.808248 29 C 6.490064 5.565240 4.981127 3.770229 2.428836 30 C 5.121788 4.177527 3.802531 2.488606 1.405620 31 C 8.826774 7.775661 6.643205 5.717480 4.241360 32 H 6.660906 7.866382 9.922672 10.077826 11.421354 33 H 4.681799 5.301921 6.654028 7.250976 8.699112 34 H 3.901869 4.645455 6.324626 6.650944 8.023741 35 H 6.056893 7.134440 9.251431 8.982939 10.017417 36 H 1.083841 2.089330 4.482142 3.886730 4.940218 37 H 4.867369 3.511247 1.080477 2.233628 2.943359 38 H 6.240424 4.874210 2.723823 2.752498 2.168449 39 H 8.188759 6.904823 5.071874 4.665337 3.412386 40 H 6.965974 6.202907 5.925861 4.637704 3.412164 41 H 4.485616 3.782060 4.074826 2.676649 2.150441 42 H 2.714350 3.908317 6.136955 5.939020 7.130787 43 H 2.765982 3.475572 5.226300 5.387296 6.700605 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563090 13.813033 14.034335 13.027076 11.697859 33 H 9.559090 10.911661 11.471541 10.771638 9.400176 34 H 9.041982 10.324262 10.700777 9.861326 8.512412 35 H 11.271536 12.297717 12.209800 11.065878 9.919678 36 H 6.274998 7.346105 7.333731 6.231876 4.931451 37 H 2.894930 4.231811 5.284417 5.315829 4.323171 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342149 9.491165 9.599428 8.570687 7.283363 43 H 7.720238 8.969584 9.325643 8.505028 7.178337 31 32 33 34 35 31 C 0.000000 32 H 15.394944 0.000000 33 H 12.892518 4.169136 0.000000 34 H 12.090096 5.274442 3.869599 0.000000 35 H 13.418069 6.260958 7.388713 4.275206 0.000000 36 H 8.652559 6.856880 5.466878 4.527222 5.863919 37 H 6.620007 10.761937 7.267159 7.078643 10.179969 38 H 4.588495 12.564312 9.291058 8.960898 11.552684 39 H 2.677952 14.697642 11.630427 11.140931 13.266509 40 H 2.681274 13.366660 11.397710 10.371467 11.180528 41 H 4.606705 10.950724 8.969391 7.953704 9.055925 42 H 10.923375 4.592467 3.849906 4.529305 6.157834 43 H 10.701610 5.142289 2.792757 4.526399 7.271869 36 37 38 39 40 36 H 0.000000 37 H 5.559944 0.000000 38 H 6.633928 2.223917 0.000000 39 H 8.348837 4.675241 2.455015 0.000000 40 H 6.550286 6.340387 4.963044 4.307127 0.000000 41 H 4.117540 4.805162 4.304103 4.962841 2.481652 42 H 2.702927 7.112749 8.518618 10.425829 8.902776 43 H 3.318126 6.060733 7.687971 9.794561 9.031633 41 42 43 41 H 0.000000 42 H 6.540185 0.000000 43 H 6.661242 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102924 0.0577495 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1284184497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000484 0.000265 -0.000139 Rot= 1.000000 -0.000004 0.000002 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000274 -0.000000075 2 9 -0.000000724 0.000000005 0.000000016 3 9 -0.000000758 -0.000000170 -0.000000434 4 8 0.000000138 0.000000332 0.000000231 5 1 -0.000000355 0.000000068 -0.000000228 6 7 0.000000247 0.000000530 -0.000000666 7 7 -0.000000458 0.000000252 0.000000004 8 7 0.000000273 0.000000227 -0.000000605 9 7 0.000000188 0.000000069 0.000000145 10 7 0.000000813 -0.000000604 0.000000202 11 6 -0.000000803 0.000000306 -0.000000432 12 6 -0.000001288 0.000000554 0.000000240 13 6 0.000000077 0.000000325 -0.000000006 14 6 -0.000000753 -0.000000341 -0.000000085 15 6 -0.000000336 0.000000315 -0.000000426 16 6 -0.000000200 -0.000000033 0.000000155 17 6 -0.000000278 0.000000733 0.000000594 18 6 -0.000000575 -0.000000138 0.000000100 19 6 -0.000000740 0.000000312 0.000000078 20 6 0.000000532 0.000000315 0.000001014 21 6 0.000000198 0.000000136 0.000000086 22 6 0.000000282 -0.000000590 -0.000000213 23 6 0.000000406 -0.000000243 -0.000000179 24 6 0.000000176 -0.000000171 0.000000143 25 6 0.000000425 -0.000000123 -0.000000102 26 6 0.000000484 -0.000000303 0.000000262 27 6 0.000000653 -0.000000421 -0.000000017 28 6 0.000000636 -0.000000471 0.000000018 29 6 0.000000448 -0.000000427 0.000000328 30 6 0.000000376 -0.000000265 0.000000166 31 6 0.000000624 -0.000000426 0.000000369 32 1 -0.000000557 0.000000459 -0.000000338 33 1 -0.000000167 0.000000226 -0.000000485 34 1 -0.000000299 0.000000164 -0.000000109 35 1 -0.000000521 0.000000235 0.000000285 36 1 -0.000000179 -0.000000002 0.000000112 37 1 0.000000429 -0.000000218 -0.000000088 38 1 0.000000537 -0.000000345 -0.000000074 39 1 0.000000728 -0.000000474 0.000000084 40 1 0.000000429 -0.000000345 0.000000270 41 1 0.000000255 -0.000000217 0.000000191 42 1 -0.000000378 0.000000253 -0.000000224 43 1 -0.000000013 0.000000237 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000114 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 18 21 22 DE= -8.97D-10 DEPred=-9.19D-10 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00069 0.00318 0.00465 0.00777 0.01055 Eigenvalues --- 0.01209 0.01462 0.01470 0.01627 0.01733 Eigenvalues --- 0.01771 0.01785 0.01945 0.02010 0.02018 Eigenvalues --- 0.02031 0.02067 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02144 0.02158 0.02166 0.02211 Eigenvalues --- 0.02228 0.02260 0.02325 0.02419 0.02445 Eigenvalues --- 0.02490 0.03544 0.04603 0.04797 0.05100 Eigenvalues --- 0.05546 0.06231 0.06278 0.07170 0.07784 Eigenvalues --- 0.07961 0.08145 0.09497 0.12822 0.13608 Eigenvalues --- 0.15531 0.15734 0.15917 0.15989 0.15992 Eigenvalues --- 0.16002 0.16002 0.16007 0.16014 0.16124 Eigenvalues --- 0.16368 0.17382 0.19511 0.20870 0.22037 Eigenvalues --- 0.22759 0.22959 0.23238 0.23586 0.23798 Eigenvalues --- 0.24046 0.24279 0.24519 0.24858 0.24988 Eigenvalues --- 0.25027 0.25220 0.25360 0.25781 0.25904 Eigenvalues --- 0.26175 0.27847 0.31337 0.32866 0.33945 Eigenvalues --- 0.34395 0.34639 0.35012 0.35108 0.35312 Eigenvalues --- 0.35381 0.35403 0.35500 0.35573 0.35696 Eigenvalues --- 0.35906 0.36050 0.36458 0.36797 0.38514 Eigenvalues --- 0.39204 0.39551 0.40556 0.41301 0.41922 Eigenvalues --- 0.42859 0.43479 0.44108 0.44597 0.44923 Eigenvalues --- 0.45349 0.45881 0.46076 0.46143 0.48317 Eigenvalues --- 0.48612 0.50082 0.50708 0.50769 0.51221 Eigenvalues --- 0.52483 0.53268 0.54120 0.54780 0.55320 Eigenvalues --- 0.58879 0.65025 1.25693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.17784262D-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: 0.91338 0.08662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R9 2.57694 -0.00000 -0.00000 -0.00000 -0.00000 2.57694 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94395 0.00000 -0.00000 0.00000 0.00000 2.94395 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 -0.00000 0.00000 0.00000 1.54964 A2 1.90049 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 0.00000 -0.00000 0.00000 0.00000 1.78401 A5 1.91091 0.00000 0.00000 -0.00000 0.00000 1.91091 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 -0.00000 0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14931 A11 2.12081 0.00000 -0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14147 0.00000 -0.00000 0.00000 0.00000 2.14147 A15 1.97282 -0.00000 -0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 0.00000 1.90710 A18 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88018 0.00000 -0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 -0.00000 0.00000 0.00000 1.83187 A22 1.94564 -0.00000 -0.00000 0.00000 0.00000 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0.00000 2.10493 A60 2.06973 0.00000 -0.00000 0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A63 2.09088 0.00000 -0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A68 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 -0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 0.00000 2.10768 A71 2.07637 0.00000 -0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 0.00000 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D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.769432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322856 7.730771 2 9 0 -0.341236 7.440025 1.383438 3 9 0 2.915630 10.185426 4.810311 4 8 0 2.685856 5.923681 5.016323 5 1 0 1.734684 5.741372 4.992858 6 7 0 5.232859 6.059820 1.634854 7 7 0 4.966858 8.136987 2.516451 8 7 0 4.760962 7.180740 3.466585 9 7 0 1.865839 7.708022 8.759966 10 7 0 -0.068948 9.176327 15.990330 11 6 0 5.244857 7.411619 1.444657 12 6 0 4.921547 5.954216 2.915368 13 6 0 4.395561 7.545132 4.819532 14 6 0 2.882910 7.327504 5.122015 15 6 0 1.989007 8.115135 4.089766 16 6 0 1.183998 7.418089 3.178646 17 6 0 0.434389 8.130212 2.248616 18 6 0 0.408385 9.530909 2.237440 19 6 0 1.238085 10.186557 3.120796 20 6 0 2.025777 9.511053 4.009958 21 6 0 2.528755 7.836984 6.469163 22 6 0 2.184887 7.111530 7.599864 23 6 0 1.744794 5.481120 9.373388 24 6 0 1.628075 6.824102 9.750509 25 6 0 1.265933 7.308142 11.097398 26 6 0 1.078985 6.425112 12.174340 27 6 0 0.735739 6.900971 13.432914 28 6 0 0.573053 8.281289 13.638886 29 6 0 0.760038 9.173035 12.568958 30 6 0 1.102832 8.687299 11.314407 31 6 0 0.218814 8.776017 14.936412 32 1 0 5.470352 7.872757 0.493092 33 1 0 4.800258 5.041085 3.478775 34 1 0 1.170406 6.336595 3.133244 35 1 0 -0.299873 10.041800 1.588212 36 1 0 2.529005 8.913009 6.599088 37 1 0 1.589691 4.602992 9.983524 38 1 0 1.205127 5.356369 12.040296 39 1 0 0.594278 6.212619 14.258582 40 1 0 0.635081 10.238380 12.727919 41 1 0 1.248098 9.369636 10.485579 42 1 0 4.649545 8.594079 4.953664 43 1 0 4.966918 6.935393 5.524098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149370 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826298 4.965928 4.272903 0.000000 5 H 2.804840 4.496975 4.601910 0.968771 0.000000 6 N 6.858604 5.747931 5.698570 4.235574 4.859509 7 N 6.549101 5.472233 3.696678 4.043643 4.724247 8 N 5.320799 5.517169 3.773458 2.878880 3.682343 9 N 2.616332 7.704295 4.779055 4.227430 4.251590 10 N 9.386942 14.712246 11.615456 11.772743 11.661749 11 C 7.299915 5.586501 4.944383 4.638883 5.263152 12 C 5.578372 5.679025 5.051499 3.068103 3.810166 13 C 4.281939 5.852781 3.026786 2.364513 3.219295 14 C 3.364857 4.938091 2.875055 1.421521 1.962377 15 C 4.592292 3.634559 2.379899 2.479229 2.552451 16 C 5.108646 2.355758 3.649524 2.804619 2.531008 17 C 6.400985 1.351476 4.116156 4.195007 3.863702 18 C 7.142342 2.379716 3.651621 5.091283 4.869496 19 C 6.766784 3.613324 2.380886 4.884791 4.848804 20 C 5.604316 4.097624 1.373747 3.783875 3.906574 21 C 2.834800 5.853121 2.901145 2.407520 2.683583 22 C 1.793474 6.718122 4.214787 2.887324 2.979345 23 C 1.705932 8.486939 6.657554 4.479451 4.388266 24 C 2.575773 8.617739 6.112434 4.933779 4.880462 25 C 4.013219 9.846899 7.108286 6.396280 6.319803 26 C 4.708112 10.931178 8.470074 7.353277 7.243695 27 C 6.089553 12.109514 9.480973 8.694657 8.577710 28 C 6.799367 12.318266 9.330442 9.185361 9.085944 29 C 6.343520 11.372422 8.115917 8.444488 8.373979 30 C 5.031517 10.112624 6.916204 7.057579 7.002836 31 C 8.226834 13.630174 10.573418 10.612742 10.506245 32 H 8.350505 5.895298 5.523895 5.657909 6.224622 33 H 5.003936 6.048166 5.638179 2.759298 3.490071 34 H 4.814408 2.562117 4.546631 2.452157 2.032453 35 H 8.132360 2.610149 4.554339 6.133957 5.850190 36 H 3.780698 6.132779 2.228956 3.386123 3.642829 37 H 2.436853 9.259520 7.725530 5.255367 5.120906 38 H 4.417922 10.968204 8.861055 7.200736 7.077785 39 H 6.775662 12.967307 10.509124 9.480377 9.347526 40 H 7.177183 11.725239 8.239674 9.071440 9.014620 41 H 4.982830 9.439192 5.971167 6.622274 6.600837 42 H 4.952351 6.243898 2.357837 3.315272 4.078712 43 H 3.905417 6.751017 3.908963 2.546496 3.486437 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198724 1.363655 0.000000 9 N 8.051125 6.984397 6.056372 0.000000 10 N 15.617345 14.421684 13.570357 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063458 15.586125 12 C 1.322038 2.219387 1.354248 6.824405 14.361116 13 C 3.612395 2.445579 1.448021 4.685408 12.139990 14 C 4.391990 3.433229 2.507801 3.796566 11.412795 15 C 4.557794 3.367995 2.990850 4.689528 12.123726 16 C 4.541086 3.907089 3.596375 5.630284 12.992325 17 C 5.261990 4.540380 4.593928 6.680192 13.790664 18 C 5.973869 4.774990 5.096961 6.927513 13.765739 19 C 5.932638 4.297641 4.643832 6.191724 12.975123 20 C 5.276125 3.573314 3.634123 5.083215 12.166726 21 C 5.817304 4.653846 3.798537 2.388277 9.959644 22 C 6.780676 5.884897 4.870826 1.342919 8.929898 23 C 8.508020 8.028257 6.846627 2.313014 7.792826 24 C 8.913049 8.074821 7.030638 1.348712 6.881004 25 C 10.336080 9.381710 8.394091 2.446095 5.404887 26 C 11.334411 10.550871 9.484351 3.731347 4.842387 27 C 12.654084 11.772819 10.752135 4.874926 3.516411 28 C 13.066962 11.959720 11.055564 5.079744 2.596641 29 C 12.216908 10.946397 10.140504 4.228177 3.520372 30 C 10.846866 9.624841 8.788626 2.840129 4.845253 31 C 14.472381 13.311939 12.439170 6.480879 1.163529 32 H 2.155636 2.101739 3.134292 9.020025 16.509014 33 H 2.150583 3.246295 2.140051 6.604116 14.048075 34 H 4.338813 4.246750 3.703483 5.833047 13.225156 35 H 6.816851 5.677006 6.109501 7.846711 14.429947 36 H 6.332072 4.818014 4.218408 2.561479 9.747519 37 H 9.224712 8.924772 7.692349 3.348815 7.729696 38 H 11.179924 10.610659 9.459430 4.089912 5.640755 39 H 13.449844 12.676762 11.608864 5.838483 3.496052 40 H 12.714402 11.289562 10.589824 4.864373 3.502419 41 H 10.255170 8.880067 8.148481 2.473925 5.663415 42 H 4.216305 2.499926 2.054592 4.798130 12.017120 43 H 3.995444 3.238791 2.082300 4.548020 11.828937 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371364 3.303218 1.557874 0.000000 15 C 4.253480 3.827345 2.578559 1.576377 0.000000 16 C 4.415578 4.022625 3.608710 2.582865 1.401446 17 C 4.929840 5.031312 4.758447 3.859536 2.409751 18 C 5.339602 5.798357 5.148600 4.393067 2.816717 19 C 5.154022 5.614517 4.453368 3.858045 2.406985 20 C 4.620699 4.715368 3.183729 2.596003 1.398681 21 C 5.727460 4.679714 2.508271 1.483173 2.455652 22 C 6.880410 5.547358 3.578455 2.583335 3.656006 23 C 8.879304 7.212600 5.659003 4.772695 5.908836 24 C 9.078186 7.636937 5.700298 4.821927 5.817306 25 C 10.441166 9.063236 7.018713 6.190331 7.090908 26 C 11.552219 10.035715 8.145386 7.335104 8.309311 27 C 12.818393 11.359406 9.380809 8.594377 9.504698 28 C 13.087448 11.803326 9.640254 8.875936 9.654959 29 C 12.122963 10.994123 8.713248 7.960498 8.632856 30 C 10.779410 9.622691 7.370889 6.585092 7.301240 31 C 14.462024 13.213014 11.014152 10.272195 11.009999 32 H 1.081191 3.138377 4.469967 5.330955 5.011445 33 H 3.155113 1.079790 2.869088 3.406491 4.210253 34 H 4.539620 3.776869 3.834809 2.805313 2.179047 35 H 6.138606 6.762611 6.222691 5.475881 3.899844 36 H 6.016492 5.296084 2.919236 2.195636 2.687917 37 H 9.703652 7.930063 6.572359 5.720984 6.872480 38 H 11.524367 9.870841 8.192007 7.386673 8.451993 39 H 13.684376 12.143333 10.262603 9.484602 10.438853 40 H 12.512098 11.533170 9.161734 8.448414 8.997720 41 H 10.077012 9.081156 6.733455 5.967472 6.559660 42 H 3.750432 3.346269 1.087561 2.180265 2.837988 43 H 4.116537 2.787515 1.092998 2.158358 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399619 1.366519 0.000000 21 C 3.579294 4.720739 5.027209 4.289276 3.017148 22 C 4.543448 5.721697 6.145319 5.514914 4.320932 23 C 6.514689 7.713445 8.313155 7.841735 6.714588 24 C 6.613578 7.707737 8.078407 7.443877 6.350732 25 C 7.919939 8.925705 9.174690 8.480108 7.460696 26 C 9.050941 10.091723 10.432529 9.805124 8.779327 27 C 10.277079 11.255682 11.504885 10.834538 9.862496 28 C 10.513562 11.392116 11.470905 10.709927 9.815242 29 C 9.562297 10.378005 10.343694 9.514385 8.658685 30 C 8.234566 9.107455 9.142498 8.330746 7.408466 31 C 11.875210 12.706050 12.722802 11.943087 11.099225 32 H 5.078558 5.339388 5.604973 5.492775 5.188203 33 H 4.337922 5.487879 6.402185 6.268422 5.287770 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967776 4.891502 4.889049 3.922616 2.704531 37 H 7.375345 8.579325 9.256439 8.854201 7.743560 38 H 9.098350 10.206138 10.684455 10.143436 9.078612 39 H 11.160910 12.163142 12.472108 11.843013 10.861084 40 H 9.972159 10.691139 10.516752 9.626168 8.858097 41 H 7.563326 8.369340 8.292341 7.409959 6.523683 42 H 4.067390 5.029911 5.122789 4.187297 2.935231 43 H 4.477122 5.718409 6.190238 5.500012 4.192488 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565239 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488606 1.405620 31 C 8.826772 7.775660 6.643207 5.717480 4.241361 32 H 6.660909 7.866382 9.922670 10.077824 11.421350 33 H 4.681795 5.301914 6.654019 7.250969 8.699105 34 H 3.901876 4.645470 6.324647 6.650964 8.023764 35 H 6.056900 7.134457 9.251456 8.982965 10.017447 36 H 1.083841 2.089329 4.482141 3.886729 4.940217 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240430 4.874213 2.723821 2.752499 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782058 4.074829 2.676650 2.150441 42 H 2.714347 3.908308 6.136942 5.939009 7.130773 43 H 2.765981 3.475562 5.226283 5.387282 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563094 13.813035 14.034327 13.027061 11.697845 33 H 9.559093 10.911663 11.471532 10.771621 9.400158 34 H 9.041992 10.324275 10.700803 9.861363 8.512450 35 H 11.271548 12.297734 12.209838 11.065936 9.919734 36 H 6.275000 7.346106 7.333729 6.231870 4.931445 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342151 9.491163 9.599412 8.570656 7.283331 43 H 7.720241 8.969583 9.325624 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892510 4.169136 0.000000 34 H 12.090123 5.274441 3.869569 0.000000 35 H 13.418110 6.260953 7.388689 4.275206 0.000000 36 H 8.652556 6.856882 5.466877 4.527226 5.863923 37 H 6.620011 10.761933 7.267147 7.078666 10.179997 38 H 4.588495 12.564326 9.291072 8.960895 11.552677 39 H 2.677953 14.697649 11.630435 11.140936 13.266515 40 H 2.681273 13.366638 11.397686 10.371513 11.180602 41 H 4.606705 10.950702 8.969364 7.953754 9.056001 42 H 10.923357 4.592465 3.849907 4.529302 6.157833 43 H 10.701591 5.142288 2.792764 4.526395 7.271867 36 37 38 39 40 36 H 0.000000 37 H 5.559943 0.000000 38 H 6.633934 2.223911 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550277 6.340393 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702929 7.112733 8.518635 10.425835 8.902734 43 H 3.318131 6.060713 7.687992 9.794570 9.031587 41 42 43 41 H 0.000000 42 H 6.540138 0.000000 43 H 6.661190 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102931 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282540402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000127 0.000000182 -0.000000228 2 9 -0.000000618 0.000000096 0.000000131 3 9 -0.000000596 -0.000000027 -0.000000176 4 8 -0.000000106 0.000000324 0.000000056 5 1 -0.000000076 0.000000091 -0.000000181 6 7 -0.000000415 0.000000502 -0.000000554 7 7 -0.000000249 0.000000390 0.000000067 8 7 -0.000000247 0.000000251 -0.000000579 9 7 0.000000138 0.000000094 0.000000155 10 7 0.000000788 -0.000000584 0.000000266 11 6 -0.000000567 0.000000195 -0.000000346 12 6 -0.000000432 0.000000409 0.000000042 13 6 -0.000000170 0.000000376 -0.000000267 14 6 -0.000000361 -0.000000455 0.000000162 15 6 -0.000000487 0.000000606 -0.000000427 16 6 -0.000000239 -0.000000015 0.000000278 17 6 -0.000000367 0.000000421 0.000000351 18 6 -0.000000592 0.000000064 0.000000207 19 6 -0.000000572 0.000000201 0.000000155 20 6 0.000000228 0.000000085 0.000000585 21 6 0.000000108 0.000000203 0.000000056 22 6 0.000000143 -0.000000538 -0.000000211 23 6 0.000000318 -0.000000226 -0.000000033 24 6 0.000000324 -0.000000146 -0.000000029 25 6 0.000000408 -0.000000188 -0.000000001 26 6 0.000000485 -0.000000341 0.000000193 27 6 0.000000654 -0.000000491 0.000000033 28 6 0.000000605 -0.000000374 0.000000167 29 6 0.000000450 -0.000000384 0.000000239 30 6 0.000000352 -0.000000237 0.000000154 31 6 0.000000652 -0.000000477 0.000000271 32 1 -0.000000608 0.000000489 -0.000000276 33 1 -0.000000164 0.000000253 -0.000000457 34 1 -0.000000277 0.000000172 -0.000000066 35 1 -0.000000523 0.000000219 0.000000318 36 1 -0.000000087 -0.000000009 0.000000085 37 1 0.000000393 -0.000000207 -0.000000086 38 1 0.000000566 -0.000000322 -0.000000056 39 1 0.000000733 -0.000000456 0.000000076 40 1 0.000000424 -0.000000369 0.000000272 41 1 0.000000249 -0.000000234 0.000000185 42 1 -0.000000314 0.000000217 -0.000000214 43 1 -0.000000081 0.000000241 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000788 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000068 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 18 19 21 23 DE= 1.09D-11 DEPred=-1.77D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00069 0.00358 0.00480 0.00683 0.01029 Eigenvalues --- 0.01206 0.01462 0.01470 0.01620 0.01733 Eigenvalues --- 0.01772 0.01785 0.01944 0.02009 0.02018 Eigenvalues --- 0.02024 0.02083 0.02087 0.02095 0.02126 Eigenvalues --- 0.02130 0.02136 0.02158 0.02166 0.02203 Eigenvalues --- 0.02229 0.02254 0.02312 0.02419 0.02445 Eigenvalues --- 0.02488 0.03569 0.04598 0.04865 0.05530 Eigenvalues --- 0.05781 0.06287 0.06416 0.07186 0.07711 Eigenvalues --- 0.07960 0.08042 0.09498 0.12820 0.13524 Eigenvalues --- 0.15586 0.15717 0.15926 0.15967 0.15989 Eigenvalues --- 0.16001 0.16002 0.16006 0.16011 0.16138 Eigenvalues --- 0.16338 0.17256 0.19343 0.20641 0.22040 Eigenvalues --- 0.22795 0.22981 0.23320 0.23580 0.23808 Eigenvalues --- 0.23976 0.24327 0.24448 0.24818 0.24993 Eigenvalues --- 0.25031 0.25188 0.25395 0.25699 0.25794 Eigenvalues --- 0.26241 0.27865 0.31367 0.32795 0.33889 Eigenvalues --- 0.34425 0.34763 0.35011 0.35095 0.35312 Eigenvalues --- 0.35380 0.35402 0.35492 0.35572 0.35669 Eigenvalues --- 0.35900 0.36010 0.36419 0.37128 0.38500 Eigenvalues --- 0.39183 0.39530 0.40518 0.41300 0.41920 Eigenvalues --- 0.42812 0.43258 0.44158 0.44296 0.44921 Eigenvalues --- 0.45183 0.45882 0.46043 0.46109 0.48349 Eigenvalues --- 0.48643 0.49778 0.50702 0.50841 0.51059 Eigenvalues --- 0.52504 0.53205 0.53906 0.54754 0.55273 Eigenvalues --- 0.59001 0.64975 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.21365343D-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= 6.93079608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57694 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94395 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14931 0.00000 0.00000 -0.00000 -0.00000 2.14931 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14147 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94564 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13286 D5 -2.91813 0.00000 0.00000 0.00001 0.00001 -2.91812 D6 -0.82547 -0.00000 0.00000 0.00001 0.00001 -0.82546 D7 1.25954 0.00000 0.00000 0.00001 0.00001 1.25955 D8 0.00278 0.00000 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-3.13389 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98899 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05699 0.00000 0.00000 -0.00000 -0.00000 3.05699 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03698 D71 0.06676 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08219 0.00000 0.00000 0.00004 0.00004 -3.08215 D80 0.05911 0.00000 0.00000 0.00004 0.00004 0.05915 D81 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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=-7.170377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322857 7.730766 2 9 0 -0.341231 7.440038 1.383432 3 9 0 2.915637 10.185426 4.810314 4 8 0 2.685850 5.923682 5.016323 5 1 0 1.734676 5.741377 4.992848 6 7 0 5.232851 6.059811 1.634857 7 7 0 4.966868 8.136979 2.516455 8 7 0 4.760961 7.180733 3.466587 9 7 0 1.865840 7.708023 8.759967 10 7 0 -0.068943 9.176324 15.990333 11 6 0 5.244862 7.411610 1.444661 12 6 0 4.921536 5.954208 2.915370 13 6 0 4.395560 7.545128 4.819534 14 6 0 2.882908 7.327504 5.122016 15 6 0 1.989009 8.115139 4.089765 16 6 0 1.184000 7.418096 3.178643 17 6 0 0.434395 8.130223 2.248613 18 6 0 0.408396 9.530919 2.237437 19 6 0 1.238096 10.186564 3.120796 20 6 0 2.025785 9.511056 4.009959 21 6 0 2.528755 7.836984 6.469164 22 6 0 2.184882 7.111530 7.599863 23 6 0 1.744778 5.481120 9.373385 24 6 0 1.628071 6.824102 9.750509 25 6 0 1.265933 7.308143 11.097399 26 6 0 1.079025 6.425114 12.174349 27 6 0 0.735781 6.900973 13.432924 28 6 0 0.573056 8.281288 13.638888 29 6 0 0.760001 9.173031 12.568951 30 6 0 1.102794 8.687297 11.314399 31 6 0 0.218817 8.776014 14.936415 32 1 0 5.470363 7.872746 0.493096 33 1 0 4.800239 5.041077 3.478776 34 1 0 1.170405 6.336602 3.133238 35 1 0 -0.299858 10.041813 1.588207 36 1 0 2.529011 8.913009 6.599091 37 1 0 1.589665 4.602992 9.983518 38 1 0 1.205200 5.356375 12.040312 39 1 0 0.594351 6.212623 14.258600 40 1 0 0.635015 10.238374 12.727906 41 1 0 1.248030 9.369631 10.485564 42 1 0 4.649546 8.594075 4.953665 43 1 0 4.966915 6.935389 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826296 4.965929 4.272903 0.000000 5 H 2.804845 4.496969 4.601908 0.968771 0.000000 6 N 6.858602 5.747924 5.698571 4.235571 4.859499 7 N 6.549103 5.472237 3.696684 4.043646 4.724245 8 N 5.320800 5.517168 3.773460 2.878880 3.682339 9 N 2.616332 7.704300 4.779054 4.227429 4.251598 10 N 9.386941 14.712253 11.615457 11.772742 11.661758 11 C 7.299915 5.586501 4.944387 4.638884 5.263146 12 C 5.578369 5.679018 5.051499 3.068098 3.810155 13 C 4.281942 5.852780 3.026785 2.364514 3.219295 14 C 3.364857 4.938091 2.875055 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531002 17 C 6.400982 1.351476 4.116155 4.195008 3.863696 18 C 7.142339 2.379716 3.651620 5.091283 4.869491 19 C 6.766782 3.613324 2.380886 4.884791 4.848800 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853124 2.901145 2.407520 2.683587 22 C 1.793473 6.718123 4.214786 2.887323 2.979351 23 C 1.705932 8.486939 6.657553 4.479449 4.388273 24 C 2.575773 8.617743 6.112433 4.933778 4.880471 25 C 4.013218 9.846904 7.108285 6.396278 6.319811 26 C 4.708112 10.931198 8.470071 7.353275 7.243710 27 C 6.089553 12.109534 9.480971 8.694656 8.577724 28 C 6.799367 12.318272 9.330442 9.185360 9.085952 29 C 6.343519 11.372414 8.115920 8.444486 8.373982 30 C 5.031517 10.112615 6.916207 7.057577 7.002838 31 C 8.226834 13.630180 10.573419 10.612741 10.506254 32 H 8.350505 5.895300 5.523901 5.657910 6.224617 33 H 5.003931 6.048156 5.638177 2.759291 3.490058 34 H 4.814407 2.562116 4.546631 2.452159 2.032448 35 H 8.132358 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132783 2.228957 3.386123 3.642834 37 H 2.436853 9.259518 7.725529 5.255365 5.120911 38 H 4.417921 10.968236 8.861049 7.200735 7.077805 39 H 6.775662 12.967336 10.509121 9.480376 9.347544 40 H 7.177182 11.725222 8.239679 9.071439 9.014619 41 H 4.982830 9.439168 5.971172 6.622272 6.600833 42 H 4.952355 6.243895 2.357835 3.315272 4.078712 43 H 3.905422 6.751017 3.908961 2.546498 3.486440 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984398 6.056371 0.000000 10 N 15.617342 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091805 8.063458 15.586126 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612394 2.445578 1.448022 4.685406 12.139989 14 C 4.391988 3.433232 2.507801 3.796566 11.412795 15 C 4.557791 3.368000 2.990850 4.689530 12.123729 16 C 4.541080 3.907093 3.596374 5.630287 12.992330 17 C 5.261985 4.540385 4.593928 6.680196 13.790669 18 C 5.973865 4.774996 5.096961 6.927516 13.765745 19 C 5.932637 4.297647 4.643832 6.191726 12.975127 20 C 5.276124 3.573319 3.634123 5.083216 12.166729 21 C 5.817302 4.653848 3.798536 2.388276 9.959645 22 C 6.780673 5.884899 4.870826 1.342919 8.929898 23 C 8.508017 8.028258 6.846627 2.313014 7.792825 24 C 8.913046 8.074821 7.030637 1.348712 6.881004 25 C 10.336076 9.381710 8.394089 2.446095 5.404887 26 C 11.334400 10.550864 9.484341 3.731346 4.842388 27 C 12.654074 11.772812 10.752126 4.874925 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216912 10.946406 10.140511 4.228178 3.520372 30 C 10.846870 9.624850 8.788633 2.840131 4.845253 31 C 14.472378 13.311940 12.439169 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020026 16.509015 33 H 2.150583 3.246295 2.140051 6.604110 14.048070 34 H 4.338805 4.246752 3.703481 5.833052 13.225162 35 H 6.816847 5.677010 6.109500 7.846716 14.429956 36 H 6.332070 4.818017 4.218407 2.561478 9.747519 37 H 9.224710 8.924774 7.692350 3.348815 7.729694 38 H 11.179906 10.610644 9.459412 4.089909 5.640755 39 H 13.449830 12.676751 11.608850 5.838482 3.496053 40 H 12.714410 11.289577 10.589836 4.864375 3.502419 41 H 10.255181 8.880084 8.148497 2.473928 5.663415 42 H 4.216305 2.499924 2.054592 4.798129 12.017121 43 H 3.995445 3.238789 2.082300 4.548017 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371365 3.303215 1.557874 0.000000 15 C 4.253482 3.827341 2.578558 1.576377 0.000000 16 C 4.415578 4.022618 3.608709 2.582865 1.401446 17 C 4.929841 5.031306 4.758446 3.859536 2.409750 18 C 5.339604 5.798352 5.148599 4.393067 2.816716 19 C 5.154026 5.614514 4.453367 3.858045 2.406985 20 C 4.620702 4.715365 3.183728 2.596003 1.398680 21 C 5.727461 4.679711 2.508270 1.483173 2.455654 22 C 6.880410 5.547355 3.578455 2.583334 3.656007 23 C 8.879304 7.212597 5.659004 4.772695 5.908836 24 C 9.078185 7.636933 5.700297 4.821927 5.817308 25 C 10.441165 9.063231 7.018712 6.190330 7.090910 26 C 11.552211 10.035703 8.145376 7.335102 8.309317 27 C 12.818386 11.359395 9.380800 8.594375 9.504704 28 C 13.087448 11.803322 9.640253 8.875936 9.654961 29 C 12.122970 10.994126 8.713255 7.960499 8.632855 30 C 10.779417 9.622694 7.370898 6.585094 7.301238 31 C 14.462024 13.213011 11.014151 10.272195 11.010002 32 H 1.081191 3.138377 4.469966 5.330957 5.011447 33 H 3.155113 1.079790 2.869088 3.406485 4.210246 34 H 4.539618 3.776860 3.834808 2.805314 2.179048 35 H 6.138608 6.762606 6.222690 5.475881 3.899844 36 H 6.016493 5.296081 2.919234 2.195637 2.687920 37 H 9.703653 7.930061 6.572362 5.720983 6.872479 38 H 11.524351 9.870821 8.191988 7.386669 8.452002 39 H 13.684365 12.143317 10.262588 9.484599 10.438862 40 H 12.512110 11.533178 9.161748 8.448417 8.997717 41 H 10.077026 9.081167 6.733473 5.967476 6.559653 42 H 3.750431 3.346269 1.087561 2.180265 2.837985 43 H 4.116537 2.787517 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579296 4.720740 5.027211 4.289277 3.017149 22 C 4.543450 5.721698 6.145320 5.514915 4.320932 23 C 6.514689 7.713444 8.313154 7.841734 6.714588 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925709 9.174695 8.480111 7.460697 26 C 9.050954 10.091739 10.432545 9.805133 8.779332 27 C 10.277091 11.255697 11.504900 10.834548 9.862501 28 C 10.513566 11.392121 11.470910 10.709931 9.815245 29 C 9.562293 10.377998 10.343688 9.514381 8.658684 30 C 8.234561 9.107447 9.142491 8.330741 7.408464 31 C 11.875214 12.706055 12.722808 11.943091 11.099228 32 H 5.078560 5.339392 5.604977 5.492781 5.188208 33 H 4.337912 5.487870 6.402178 6.268417 5.287765 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967781 4.891507 4.889054 3.922620 2.704534 37 H 7.375344 8.579322 9.256437 8.854198 7.743559 38 H 9.098369 10.206163 10.684478 10.143450 9.078618 39 H 11.160927 12.163164 12.472130 11.843027 10.861091 40 H 9.972150 10.691124 10.516738 9.626160 8.858094 41 H 7.563312 8.369320 8.292322 7.409945 6.523678 42 H 4.067387 5.029907 5.122785 4.187294 2.935227 43 H 4.477123 5.718409 6.190237 5.500011 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428836 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643206 5.717480 4.241361 32 H 6.660910 7.866383 9.922670 10.077824 11.421350 33 H 4.681790 5.301908 6.654013 7.250963 8.699099 34 H 3.901879 4.645473 6.324649 6.650969 8.023769 35 H 6.056902 7.134459 9.251456 8.982969 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071874 4.665337 3.412386 40 H 6.965973 6.202907 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714347 3.908309 6.136945 5.939009 7.130773 43 H 2.765979 3.475561 5.226284 5.387280 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563087 13.813029 14.034328 13.027068 11.697852 33 H 9.559079 10.911650 11.471527 10.771622 9.400160 34 H 9.042006 10.324289 10.700809 9.861361 8.512446 35 H 11.271568 12.297754 12.209846 11.065930 9.919726 36 H 6.274997 7.346104 7.333729 6.231872 4.931447 37 H 2.894931 4.231812 5.284419 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491154 9.599412 8.570667 7.283343 43 H 7.720225 8.969569 9.325621 8.505003 7.178312 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090129 5.274440 3.869557 0.000000 35 H 13.418119 6.260956 7.388681 4.275206 0.000000 36 H 8.652556 6.856885 5.466873 4.527231 5.863929 37 H 6.620009 10.761934 7.267144 7.078666 10.179996 38 H 4.588496 12.564312 9.291050 8.960916 11.552707 39 H 2.677953 14.697639 11.630418 11.140955 13.266542 40 H 2.681273 13.366651 11.397692 10.371505 11.180586 41 H 4.606705 10.950716 8.969373 7.953741 9.055979 42 H 10.923358 4.592464 3.849909 4.529300 6.157829 43 H 10.701588 5.142287 2.792768 4.526396 7.271866 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223915 0.000000 39 H 8.348836 4.675242 2.455015 0.000000 40 H 6.550281 6.340390 4.963044 4.307127 0.000000 41 H 4.117535 4.805165 4.304103 4.962841 2.481652 42 H 2.702927 7.112738 8.518614 10.425821 8.902753 43 H 3.318126 6.060717 7.687964 9.794548 9.031604 41 42 43 41 H 0.000000 42 H 6.540161 0.000000 43 H 6.661213 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102933 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282926471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000032 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3050 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000153 0.000000014 -0.000000185 2 9 -0.000000558 0.000000153 0.000000206 3 9 -0.000000358 0.000000153 0.000000051 4 8 -0.000000174 0.000000225 -0.000000073 5 1 -0.000000084 0.000000059 -0.000000101 6 7 -0.000000413 0.000000534 -0.000000420 7 7 -0.000000350 0.000000399 -0.000000105 8 7 -0.000000313 0.000000297 -0.000000211 9 7 0.000000109 -0.000000053 0.000000131 10 7 0.000000761 -0.000000569 0.000000306 11 6 -0.000000492 0.000000176 -0.000000399 12 6 -0.000000356 0.000000312 -0.000000334 13 6 -0.000000179 0.000000311 -0.000000254 14 6 -0.000000183 -0.000000177 0.000000104 15 6 -0.000000367 0.000000437 -0.000000196 16 6 -0.000000271 0.000000046 0.000000227 17 6 -0.000000447 0.000000317 0.000000159 18 6 -0.000000565 0.000000155 0.000000258 19 6 -0.000000495 0.000000171 0.000000171 20 6 -0.000000181 0.000000017 0.000000244 21 6 0.000000014 0.000000126 0.000000049 22 6 0.000000134 -0.000000228 -0.000000107 23 6 0.000000301 -0.000000152 0.000000056 24 6 0.000000326 -0.000000158 -0.000000146 25 6 0.000000390 -0.000000279 0.000000071 26 6 0.000000510 -0.000000314 0.000000079 27 6 0.000000624 -0.000000468 0.000000040 28 6 0.000000566 -0.000000362 0.000000227 29 6 0.000000476 -0.000000379 0.000000208 30 6 0.000000368 -0.000000251 0.000000163 31 6 0.000000719 -0.000000522 0.000000186 32 1 -0.000000609 0.000000490 -0.000000256 33 1 -0.000000194 0.000000287 -0.000000409 34 1 -0.000000284 0.000000139 -0.000000017 35 1 -0.000000538 0.000000192 0.000000348 36 1 -0.000000087 -0.000000004 0.000000043 37 1 0.000000405 -0.000000160 -0.000000115 38 1 0.000000554 -0.000000309 -0.000000045 39 1 0.000000723 -0.000000451 0.000000064 40 1 0.000000436 -0.000000371 0.000000280 41 1 0.000000267 -0.000000237 0.000000193 42 1 -0.000000257 0.000000211 -0.000000197 43 1 -0.000000083 0.000000224 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000761 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000038 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 18 19 21 24 DE= -5.73D-11 DEPred=-7.17D-12 R= 7.99D+00 Trust test= 7.99D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00073 0.00372 0.00481 0.00646 0.01020 Eigenvalues --- 0.01207 0.01463 0.01471 0.01616 0.01733 Eigenvalues --- 0.01771 0.01785 0.01944 0.02007 0.02017 Eigenvalues --- 0.02018 0.02083 0.02087 0.02109 0.02126 Eigenvalues --- 0.02130 0.02132 0.02158 0.02166 0.02199 Eigenvalues --- 0.02228 0.02252 0.02309 0.02419 0.02446 Eigenvalues --- 0.02485 0.03588 0.04593 0.04855 0.05473 Eigenvalues --- 0.05598 0.06291 0.06435 0.07110 0.07665 Eigenvalues --- 0.07962 0.07995 0.09504 0.12820 0.13398 Eigenvalues --- 0.15601 0.15675 0.15884 0.15975 0.15988 Eigenvalues --- 0.16001 0.16002 0.16009 0.16025 0.16139 Eigenvalues --- 0.16354 0.17167 0.19253 0.20316 0.22041 Eigenvalues --- 0.22811 0.22986 0.23315 0.23595 0.23831 Eigenvalues --- 0.23952 0.24350 0.24413 0.24845 0.25001 Eigenvalues --- 0.25060 0.25125 0.25502 0.25597 0.25789 Eigenvalues --- 0.26300 0.27863 0.31409 0.32868 0.33839 Eigenvalues --- 0.34432 0.34789 0.35013 0.35065 0.35312 Eigenvalues --- 0.35378 0.35401 0.35477 0.35574 0.35651 Eigenvalues --- 0.35899 0.36004 0.36419 0.37494 0.38455 Eigenvalues --- 0.39185 0.39555 0.40584 0.41307 0.41918 Eigenvalues --- 0.42750 0.43113 0.44145 0.44371 0.44912 Eigenvalues --- 0.45150 0.45874 0.46023 0.46112 0.48392 Eigenvalues --- 0.48678 0.49633 0.50671 0.50877 0.51162 Eigenvalues --- 0.52555 0.53099 0.53873 0.54749 0.55246 Eigenvalues --- 0.59090 0.64930 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.59466104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28186597D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14931 0.00000 0.00000 0.00000 0.00000 2.14931 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82546 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25955 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79967 0.00000 0.00000 0.00000 0.00000 1.79967 D21 -0.31518 0.00000 0.00000 0.00000 0.00000 -0.31518 D22 -2.39013 0.00000 0.00000 0.00000 0.00000 -2.39013 D23 -1.31094 0.00000 0.00000 0.00000 0.00000 -1.31094 D24 2.85740 0.00000 0.00000 0.00000 0.00000 2.85740 D25 0.78244 0.00000 0.00000 0.00000 0.00000 0.78245 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06731 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13049 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02807 -0.00000 0.00000 0.00000 0.00000 -3.02807 D58 0.06700 -0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05699 0.00000 0.00000 -0.00000 -0.00000 3.05699 D70 -0.03698 0.00000 0.00000 -0.00000 -0.00000 -0.03698 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00008 -0.00008 -3.08222 D80 0.05915 -0.00000 0.00000 -0.00007 -0.00007 0.05908 D81 0.07006 -0.00000 0.00000 -0.00008 -0.00008 0.06998 D82 -3.07183 -0.00000 0.00000 -0.00008 -0.00008 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.062545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322857 7.730771 2 9 0 -0.341232 7.439998 1.383436 3 9 0 2.915608 10.185427 4.810310 4 8 0 2.685867 5.923681 5.016328 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232860 6.059834 1.634855 7 7 0 4.966862 8.137000 2.516453 8 7 0 4.760964 7.180753 3.466586 9 7 0 1.865841 7.708022 8.759967 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244861 7.411633 1.444659 12 6 0 4.921546 5.954229 2.915369 13 6 0 4.395561 7.545145 4.819533 14 6 0 2.882912 7.327506 5.122017 15 6 0 1.989004 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178645 17 6 0 0.434387 8.130192 2.248614 18 6 0 0.408373 9.530888 2.237436 19 6 0 1.238065 10.186544 3.120794 20 6 0 2.025763 9.511046 4.009957 21 6 0 2.528756 7.836985 6.469165 22 6 0 2.184888 7.111529 7.599865 23 6 0 1.744792 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078941 6.425108 12.174330 27 6 0 0.735697 6.900968 13.432905 28 6 0 0.573058 8.281290 13.638888 29 6 0 0.760087 9.173040 12.568970 30 6 0 1.102878 8.687303 11.314418 31 6 0 0.218822 8.776019 14.936414 32 1 0 5.470357 7.872771 0.493094 33 1 0 4.800257 5.041097 3.478774 34 1 0 1.170419 6.336581 3.133242 35 1 0 -0.299888 10.041773 1.588206 36 1 0 2.529002 8.913010 6.599090 37 1 0 1.589691 4.602991 9.983523 38 1 0 1.205042 5.356362 12.040278 39 1 0 0.594201 6.212614 14.258565 40 1 0 0.635166 10.238387 12.727939 41 1 0 1.248177 9.369642 10.485598 42 1 0 4.649536 8.594095 4.953661 43 1 0 4.966924 6.935413 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272903 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747918 5.698569 4.235572 4.859497 7 N 6.549107 5.472239 3.696684 4.043649 4.724247 8 N 5.320804 5.517166 3.773460 2.878881 3.682338 9 N 2.616332 7.704299 4.779053 4.227428 4.251600 10 N 9.386943 14.712255 11.615451 11.772742 11.661762 11 C 7.299919 5.586500 4.944386 4.638886 5.263146 12 C 5.578373 5.679011 5.051497 3.068098 3.810152 13 C 4.281946 5.852779 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.531000 17 C 6.400978 1.351476 4.116155 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848799 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853125 2.901144 2.407519 2.683589 22 C 1.793473 6.718123 4.214786 2.887322 2.979353 23 C 1.705932 8.486933 6.657552 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880472 25 C 4.013219 9.846900 7.108283 6.396278 6.319813 26 C 4.708113 10.931162 8.470073 7.353274 7.243699 27 C 6.089553 12.109502 9.480972 8.694655 8.577715 28 C 6.799368 12.318272 9.330438 9.185359 9.085955 29 C 6.343520 11.372445 8.115911 8.444487 8.373997 30 C 5.031517 10.112648 6.916198 7.057578 7.002854 31 C 8.226835 13.630181 10.573414 10.612740 10.506258 32 H 8.350509 5.895301 5.523900 5.657913 6.224618 33 H 5.003935 6.048146 5.638175 2.759288 3.490052 34 H 4.814404 2.562116 4.546631 2.452159 2.032446 35 H 8.132353 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132786 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725528 5.255364 5.120912 38 H 4.417922 10.968171 8.861057 7.200734 7.077781 39 H 6.775663 12.967284 10.509125 9.480374 9.347527 40 H 7.177183 11.725276 8.239665 9.071440 9.014642 41 H 4.982830 9.439232 5.971158 6.622274 6.600860 42 H 4.952358 6.243894 2.357836 3.315272 4.078712 43 H 3.905429 6.751016 3.908962 2.546498 3.486441 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984399 6.056372 0.000000 10 N 15.617342 14.421682 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063458 15.586123 12 C 1.322038 2.219387 1.354248 6.824402 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391987 3.433234 2.507802 3.796565 11.412793 15 C 4.557788 3.368001 2.990849 4.689530 12.123728 16 C 4.541075 3.907094 3.596372 5.630287 12.992330 17 C 5.261979 4.540387 4.593926 6.680195 13.790670 18 C 5.973860 4.774998 5.096959 6.927515 13.765743 19 C 5.932633 4.297649 4.643831 6.191725 12.975123 20 C 5.276121 3.573320 3.634122 5.083215 12.166726 21 C 5.817302 4.653848 3.798536 2.388276 9.959643 22 C 6.780675 5.884900 4.870827 1.342919 8.929898 23 C 8.508021 8.028262 6.846631 2.313014 7.792827 24 C 8.913049 8.074824 7.030640 1.348712 6.881004 25 C 10.336079 9.381712 8.394092 2.446095 5.404887 26 C 11.334418 10.550882 9.484361 3.731348 4.842388 27 C 12.654089 11.772827 10.752142 4.874926 3.516411 28 C 13.066960 11.959720 11.055563 5.079743 2.596641 29 C 12.216899 10.946389 10.140494 4.228175 3.520372 30 C 10.846857 9.624833 8.788616 2.840128 4.845253 31 C 14.472378 13.311937 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020027 16.509012 33 H 2.150583 3.246295 2.140051 6.604111 14.048071 34 H 4.338799 4.246754 3.703479 5.833053 13.225164 35 H 6.816841 5.677011 6.109498 7.846715 14.429954 36 H 6.332069 4.818016 4.218406 2.561478 9.747516 37 H 9.224713 8.924777 7.692353 3.348816 7.729699 38 H 11.179938 10.610677 9.459449 4.089914 5.640755 39 H 13.449854 12.676775 11.608877 5.838484 3.496053 40 H 12.714387 11.289547 10.589807 4.864372 3.502419 41 H 10.255154 8.880050 8.148462 2.473922 5.663415 42 H 4.216305 2.499923 2.054592 4.798130 12.017117 43 H 3.995446 3.238788 2.082300 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371366 3.303213 1.557874 0.000000 15 C 4.253481 3.827336 2.578558 1.576377 0.000000 16 C 4.415578 4.022611 3.608708 2.582865 1.401446 17 C 4.929840 5.031299 4.758445 3.859536 2.409750 18 C 5.339603 5.798346 5.148599 4.393067 2.816716 19 C 5.154025 5.614510 4.453367 3.858045 2.406985 20 C 4.620701 4.715361 3.183728 2.596003 1.398680 21 C 5.727461 4.679710 2.508270 1.483173 2.455654 22 C 6.880411 5.547355 3.578456 2.583334 3.656006 23 C 8.879308 7.212601 5.659008 4.772695 5.908833 24 C 9.078188 7.636936 5.700300 4.821927 5.817306 25 C 10.441167 9.063234 7.018714 6.190330 7.090908 26 C 11.552228 10.035722 8.145398 7.335105 8.309307 27 C 12.818400 11.359411 9.380818 8.594377 9.504694 28 C 13.087447 11.803323 9.640252 8.875935 9.654960 29 C 12.122955 10.994112 8.713236 7.960495 8.632862 30 C 10.779402 9.622679 7.370877 6.585090 7.301247 31 C 14.462022 13.213011 11.014150 10.272194 11.010000 32 H 1.081191 3.138377 4.469966 5.330959 5.011448 33 H 3.155112 1.079790 2.869089 3.406482 4.210240 34 H 4.539617 3.776853 3.834807 2.805314 2.179048 35 H 6.138606 6.762599 6.222689 5.475881 3.899844 36 H 6.016493 5.296079 2.919233 2.195637 2.687922 37 H 9.703656 7.930064 6.572365 5.720983 6.872477 38 H 11.524383 9.870857 8.192029 7.386676 8.451984 39 H 13.684388 12.143343 10.262617 9.484603 10.438847 40 H 12.512084 11.533153 9.161715 8.448411 8.997730 41 H 10.076997 9.081138 6.733432 5.967468 6.559672 42 H 3.750430 3.346269 1.087561 2.180264 2.837985 43 H 4.116536 2.787519 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579297 4.720741 5.027212 4.289278 3.017149 22 C 4.543449 5.721697 6.145319 5.514914 4.320931 23 C 6.514685 7.713439 8.313149 7.841730 6.714585 24 C 6.613578 7.707737 8.078406 7.443875 6.350731 25 C 7.919940 8.925706 9.174690 8.480106 7.460695 26 C 9.050932 10.091710 10.432516 9.805114 8.779321 27 C 10.277072 11.255671 11.504874 10.834529 9.862491 28 C 10.513566 11.392120 11.470907 10.709927 9.815242 29 C 9.562311 10.378022 10.343710 9.514394 8.658688 30 C 8.234581 9.107473 9.142515 8.330756 7.408470 31 C 11.875214 12.706055 12.722806 11.943087 11.099224 32 H 5.078561 5.339393 5.604978 5.492781 5.188208 33 H 4.337903 5.487861 6.402170 6.268411 5.287761 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891509 4.889056 3.922621 2.704535 37 H 7.375341 8.579318 9.256433 8.854195 7.743556 38 H 9.098331 10.206112 10.684430 10.143419 9.078603 39 H 11.160897 12.163123 12.472089 11.842999 10.861077 40 H 9.972181 10.691167 10.516779 9.626184 8.858104 41 H 7.563351 8.369372 8.292372 7.409978 6.523692 42 H 4.067386 5.029907 5.122785 4.187294 2.935227 43 H 4.477122 5.718408 6.190237 5.500011 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660911 7.866384 9.922674 10.077827 11.421352 33 H 4.681788 5.301908 6.654018 7.250966 8.699102 34 H 3.901881 4.645473 6.324646 6.650967 8.023768 35 H 6.056903 7.134458 9.251450 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939012 7.130775 43 H 2.765980 3.475563 5.226292 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563103 13.813042 14.034327 13.027054 11.697838 33 H 9.559099 10.911667 11.471529 10.771610 9.400146 34 H 9.041985 10.324271 10.700810 9.861381 8.512468 35 H 11.271533 12.297723 12.209843 11.065957 9.919755 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342165 9.491174 9.599410 8.570642 7.283317 43 H 7.720259 8.969597 9.325622 8.504978 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394934 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274441 3.869547 0.000000 35 H 13.418117 6.260956 7.388672 4.275206 0.000000 36 H 8.652553 6.856884 5.466871 4.527233 5.863931 37 H 6.620013 10.761937 7.267147 7.078664 10.179991 38 H 4.588495 12.564342 9.291087 8.960877 11.552649 39 H 2.677953 14.697660 11.630445 11.140925 13.266494 40 H 2.681273 13.366625 11.397669 10.371538 11.180637 41 H 4.606705 10.950688 8.969345 7.953782 9.056039 42 H 10.923355 4.592463 3.849909 4.529299 6.157829 43 H 10.701587 5.142286 2.792771 4.526395 7.271866 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805172 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518661 10.425854 8.902711 43 H 3.318125 6.060722 7.688025 9.794592 9.031560 41 42 43 41 H 0.000000 42 H 6.540110 0.000000 43 H 6.661157 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283962001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000065 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2115 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2574 1779. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000202 -0.000000017 -0.000000232 2 9 -0.000000485 0.000000222 0.000000269 3 9 -0.000000335 0.000000155 0.000000062 4 8 -0.000000201 0.000000174 -0.000000115 5 1 -0.000000014 0.000000098 -0.000000075 6 7 -0.000000594 0.000000462 -0.000000331 7 7 -0.000000338 0.000000409 -0.000000172 8 7 -0.000000411 0.000000254 -0.000000258 9 7 0.000000129 -0.000000094 0.000000154 10 7 0.000000756 -0.000000572 0.000000303 11 6 -0.000000414 0.000000311 -0.000000313 12 6 -0.000000158 0.000000256 -0.000000366 13 6 -0.000000191 0.000000275 -0.000000291 14 6 -0.000000127 -0.000000159 0.000000117 15 6 -0.000000430 0.000000461 -0.000000223 16 6 -0.000000351 0.000000115 0.000000132 17 6 -0.000000453 0.000000117 0.000000164 18 6 -0.000000551 0.000000160 0.000000240 19 6 -0.000000382 0.000000119 0.000000265 20 6 -0.000000284 0.000000073 0.000000178 21 6 -0.000000009 0.000000053 0.000000042 22 6 0.000000097 -0.000000134 -0.000000172 23 6 0.000000287 -0.000000166 0.000000056 24 6 0.000000297 -0.000000093 -0.000000113 25 6 0.000000407 -0.000000276 0.000000108 26 6 0.000000503 -0.000000313 0.000000065 27 6 0.000000661 -0.000000468 0.000000072 28 6 0.000000577 -0.000000376 0.000000210 29 6 0.000000447 -0.000000362 0.000000155 30 6 0.000000357 -0.000000259 0.000000175 31 6 0.000000704 -0.000000510 0.000000231 32 1 -0.000000611 0.000000498 -0.000000275 33 1 -0.000000206 0.000000303 -0.000000393 34 1 -0.000000281 0.000000191 0.000000010 35 1 -0.000000569 0.000000206 0.000000345 36 1 -0.000000059 0.000000029 0.000000021 37 1 0.000000386 -0.000000194 -0.000000090 38 1 0.000000584 -0.000000316 -0.000000031 39 1 0.000000735 -0.000000449 0.000000075 40 1 0.000000418 -0.000000375 0.000000283 41 1 0.000000242 -0.000000237 0.000000183 42 1 -0.000000243 0.000000215 -0.000000190 43 1 -0.000000094 0.000000213 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000756 RMS 0.000000314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000034 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 18 19 21 25 DE= 7.73D-12 DEPred=-1.06D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00355 0.00490 0.00644 0.01013 Eigenvalues --- 0.01206 0.01465 0.01472 0.01615 0.01733 Eigenvalues --- 0.01770 0.01787 0.01944 0.02008 0.02018 Eigenvalues --- 0.02021 0.02083 0.02087 0.02098 0.02121 Eigenvalues --- 0.02128 0.02130 0.02158 0.02166 0.02200 Eigenvalues --- 0.02233 0.02251 0.02310 0.02419 0.02445 Eigenvalues --- 0.02487 0.03599 0.04583 0.04855 0.05498 Eigenvalues --- 0.06019 0.06282 0.06411 0.07273 0.07651 Eigenvalues --- 0.07962 0.08006 0.09508 0.12823 0.13319 Eigenvalues --- 0.15606 0.15647 0.15832 0.15973 0.15990 Eigenvalues --- 0.16001 0.16002 0.16008 0.16023 0.16133 Eigenvalues --- 0.16351 0.17126 0.19265 0.20131 0.22038 Eigenvalues --- 0.22830 0.22981 0.23233 0.23601 0.23837 Eigenvalues --- 0.23953 0.24347 0.24415 0.24848 0.24997 Eigenvalues --- 0.25058 0.25133 0.25532 0.25548 0.25788 Eigenvalues --- 0.26300 0.27850 0.31380 0.32895 0.33828 Eigenvalues --- 0.34435 0.34747 0.35014 0.35055 0.35309 Eigenvalues --- 0.35378 0.35401 0.35474 0.35576 0.35652 Eigenvalues --- 0.35901 0.36014 0.36436 0.37399 0.38465 Eigenvalues --- 0.39201 0.39533 0.40631 0.41321 0.41919 Eigenvalues --- 0.42786 0.43097 0.44139 0.44482 0.44913 Eigenvalues --- 0.45148 0.45868 0.46021 0.46116 0.48420 Eigenvalues --- 0.48648 0.49586 0.50647 0.50841 0.51164 Eigenvalues --- 0.52481 0.53020 0.53981 0.54794 0.55360 Eigenvalues --- 0.59082 0.64940 1.25675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.73954863D-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: 0.44260 0.55740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 -0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 -0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65624 0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 0.00000 -0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 -0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14931 0.00000 -0.00000 0.00000 0.00000 2.14931 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 0.00000 -0.00000 1.88019 A20 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 -0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 0.00000 1.95375 A24 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 -0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 -0.00000 0.00000 -0.00000 2.11895 A29 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 -0.00000 0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 0.00000 2.06686 A34 2.08843 0.00000 -0.00000 0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 -0.00000 0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 -0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 -0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 -0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 -0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 -0.00000 0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 -0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 -0.00000 0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 -0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 -0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 -0.00000 0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 -0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 0.00000 2.09020 A65 2.09495 -0.00000 -0.00000 0.00000 -0.00000 2.09495 A66 2.09803 0.00000 -0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 -0.00000 0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 -0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 0.00000 2.09980 A70 2.10768 0.00000 -0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 -0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 -0.00000 0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 -0.00000 0.00000 -0.00000 3.13287 D5 -2.91812 0.00000 -0.00000 0.00000 -0.00000 -2.91812 D6 -0.82546 -0.00000 -0.00000 0.00000 -0.00000 -0.82546 D7 1.25955 0.00000 -0.00000 0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 -0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 -0.00000 0.00000 0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 -0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 -0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 0.00000 -0.02053 D20 1.79967 0.00000 -0.00000 0.00000 0.00000 1.79967 D21 -0.31518 0.00000 -0.00000 0.00000 0.00000 -0.31517 D22 -2.39013 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-3.13484 0.00000 0.00000 -0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23100 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 0.00000 3.05457 D55 0.05744 -0.00000 -0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02807 -0.00000 -0.00000 -0.00000 -0.00000 -3.02807 D58 0.06700 -0.00000 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0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00001 -0.00000 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08222 0.00000 0.00004 0.00000 0.00004 -3.08218 D80 0.05908 0.00000 0.00004 0.00000 0.00004 0.05912 D81 0.06998 0.00000 0.00004 -0.00000 0.00004 0.07002 D82 -3.07191 0.00000 0.00004 -0.00000 0.00004 -3.07186 D83 -3.13920 -0.00000 0.00000 -0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 -0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00001 0.00000 0.00001 -3.13336 D87 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 -0.00000 0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 -0.00000 0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 -0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.107833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322857 7.730768 2 9 0 -0.341229 7.440019 1.383430 3 9 0 2.915621 10.185427 4.810312 4 8 0 2.685856 5.923682 5.016326 5 1 0 1.734684 5.741372 4.992848 6 7 0 5.232853 6.059821 1.634857 7 7 0 4.966869 8.136989 2.516456 8 7 0 4.760962 7.180742 3.466588 9 7 0 1.865839 7.708023 8.759967 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244864 7.411620 1.444662 12 6 0 4.921537 5.954218 2.915370 13 6 0 4.395559 7.545137 4.819534 14 6 0 2.882908 7.327505 5.122016 15 6 0 1.989006 8.115135 4.089764 16 6 0 1.184002 7.418087 3.178642 17 6 0 0.434393 8.130208 2.248610 18 6 0 0.408387 9.530904 2.237433 19 6 0 1.238082 10.186555 3.120792 20 6 0 2.025774 9.511052 4.009957 21 6 0 2.528753 7.836985 6.469165 22 6 0 2.184883 7.111530 7.599864 23 6 0 1.744784 5.481120 9.373386 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097399 26 6 0 1.078989 6.425112 12.174342 27 6 0 0.735746 6.900970 13.432916 28 6 0 0.573059 8.281288 13.638889 29 6 0 0.760040 9.173035 12.568960 30 6 0 1.102831 8.687299 11.314409 31 6 0 0.218822 8.776015 14.936416 32 1 0 5.470366 7.872758 0.493098 33 1 0 4.800239 5.041087 3.478775 34 1 0 1.170413 6.336593 3.133238 35 1 0 -0.299868 10.041795 1.588201 36 1 0 2.529005 8.913010 6.599091 37 1 0 1.589677 4.602992 9.983521 38 1 0 1.205132 5.356369 12.040297 39 1 0 0.594287 6.212618 14.258585 40 1 0 0.635082 10.238379 12.727922 41 1 0 1.248094 9.369636 10.485580 42 1 0 4.649539 8.594085 4.953664 43 1 0 4.966917 6.935401 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747917 5.698571 4.235571 4.859496 7 N 6.549105 5.472241 3.696687 4.043649 4.724248 8 N 5.320801 5.517166 3.773461 2.878880 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251600 10 N 9.386942 14.712259 11.615454 11.772742 11.661761 11 C 7.299916 5.586501 4.944389 4.638886 5.263147 12 C 5.578369 5.679010 5.051498 3.068097 3.810151 13 C 4.281943 5.852779 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108643 2.355758 3.649524 2.804620 2.531001 17 C 6.400982 1.351476 4.116155 4.195008 3.863694 18 C 7.142339 2.379716 3.651620 5.091283 4.869490 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388274 24 C 2.575773 8.617745 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108284 6.396278 6.319814 26 C 4.708112 10.931186 8.470072 7.353274 7.243707 27 C 6.089553 12.109524 9.480971 8.694655 8.577721 28 C 6.799367 12.318277 9.330440 9.185359 9.085955 29 C 6.343519 11.372433 8.115916 8.444486 8.373990 30 C 5.031517 10.112634 6.916203 7.057577 7.002846 31 C 8.226834 13.630186 10.573417 10.612740 10.506257 32 H 8.350508 5.895303 5.523903 5.657913 6.224619 33 H 5.003930 6.048144 5.638175 2.759285 3.490050 34 H 4.814407 2.562116 4.546632 2.452159 2.032447 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132786 2.228957 3.386123 3.642835 37 H 2.436853 9.259519 7.725529 5.255365 5.120913 38 H 4.417921 10.968211 8.861053 7.200733 7.077796 39 H 6.775662 12.967318 10.509123 9.480375 9.347538 40 H 7.177183 11.725251 8.239673 9.071439 9.014631 41 H 4.982830 9.439201 5.971166 6.622273 6.600846 42 H 4.952356 6.243893 2.357836 3.315272 4.078712 43 H 3.905424 6.751017 3.908961 2.546499 3.486441 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984399 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091805 8.063458 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391987 3.433235 2.507802 3.796565 11.412794 15 C 4.557788 3.368003 2.990849 4.689532 12.123730 16 C 4.541075 3.907096 3.596372 5.630289 12.992333 17 C 5.261979 4.540389 4.593926 6.680198 13.790674 18 C 5.973859 4.774999 5.096959 6.927519 13.765750 19 C 5.932633 4.297650 4.643831 6.191728 12.975130 20 C 5.276121 3.573322 3.634122 5.083217 12.166730 21 C 5.817302 4.653849 3.798536 2.388276 9.959644 22 C 6.780673 5.884900 4.870826 1.342919 8.929898 23 C 8.508018 8.028260 6.846628 2.313014 7.792826 24 C 8.913046 8.074823 7.030637 1.348712 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334406 10.550871 9.484349 3.731347 4.842388 27 C 12.654079 11.772818 10.752132 4.874926 3.516411 28 C 13.066958 11.959720 11.055562 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624842 8.788624 2.840129 4.845253 31 C 14.472377 13.311938 12.439167 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020027 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048068 34 H 4.338799 4.246755 3.703479 5.833054 13.225166 35 H 6.816839 5.677012 6.109497 7.846720 14.429963 36 H 6.332069 4.818018 4.218407 2.561478 9.747517 37 H 9.224710 8.924775 7.692351 3.348816 7.729696 38 H 11.179918 10.610658 9.459427 4.089911 5.640755 39 H 13.449839 12.676761 11.608861 5.838483 3.496053 40 H 12.714399 11.289564 10.589822 4.864374 3.502419 41 H 10.255168 8.880069 8.148481 2.473925 5.663415 42 H 4.216305 2.499923 2.054592 4.798129 12.017118 43 H 3.995446 3.238788 2.082300 4.548016 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371367 3.303213 1.557874 0.000000 15 C 4.253482 3.827336 2.578558 1.576377 0.000000 16 C 4.415579 4.022610 3.608708 2.582865 1.401446 17 C 4.929841 5.031299 4.758445 3.859536 2.409750 18 C 5.339603 5.798345 5.148598 4.393068 2.816716 19 C 5.154025 5.614509 4.453367 3.858045 2.406985 20 C 4.620703 4.715361 3.183727 2.596003 1.398680 21 C 5.727462 4.679709 2.508270 1.483173 2.455655 22 C 6.880411 5.547353 3.578454 2.583334 3.656008 23 C 8.879305 7.212597 5.659005 4.772694 5.908836 24 C 9.078186 7.636932 5.700297 4.821927 5.817308 25 C 10.441165 9.063231 7.018711 6.190330 7.090911 26 C 11.552218 10.035709 8.145384 7.335102 8.309314 27 C 12.818391 11.359400 9.380807 8.594376 9.504702 28 C 13.087447 11.803321 9.640251 8.875935 9.654963 29 C 12.122963 10.994118 8.713246 7.960497 8.632860 30 C 10.779410 9.622686 7.370887 6.585092 7.301244 31 C 14.462022 13.213009 11.014149 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330959 5.011449 33 H 3.155112 1.079790 2.869089 3.406481 4.210239 34 H 4.539618 3.776852 3.834807 2.805314 2.179048 35 H 6.138606 6.762598 6.222689 5.475882 3.899844 36 H 6.016494 5.296079 2.919233 2.195637 2.687922 37 H 9.703654 7.930060 6.572362 5.720983 6.872480 38 H 11.524364 9.870835 8.192005 7.386672 8.451995 39 H 13.684374 12.143327 10.262600 9.484601 10.438857 40 H 12.512098 11.533165 9.161732 8.448414 8.997725 41 H 10.077013 9.081153 6.733454 5.967472 6.559663 42 H 3.750430 3.346270 1.087561 2.180264 2.837984 43 H 4.116536 2.787519 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027213 4.289279 3.017150 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514689 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443879 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050947 10.091730 10.432536 9.805128 8.779329 27 C 10.277085 11.255690 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562304 10.378013 10.343703 9.514391 8.658688 30 C 8.234573 9.107462 9.142506 8.330751 7.408469 31 C 11.875217 12.706060 12.722813 11.943093 11.099228 32 H 5.078562 5.339394 5.604979 5.492783 5.188210 33 H 4.337901 5.487859 6.402168 6.268410 5.287760 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891509 4.889057 3.922622 2.704536 37 H 7.375344 8.579323 9.256438 8.854199 7.743559 38 H 9.098355 10.206143 10.684461 10.143439 9.078613 39 H 11.160916 12.163150 12.472116 11.843018 10.861087 40 H 9.972167 10.691148 10.516762 9.626175 8.858101 41 H 7.563332 8.369347 8.292349 7.409963 6.523686 42 H 4.067385 5.029906 5.122783 4.187292 2.935226 43 H 4.477122 5.718408 6.190237 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660911 7.866384 9.922672 10.077826 11.421351 33 H 4.681787 5.301906 6.654013 7.250962 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056905 7.134461 9.251458 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637705 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226286 5.387281 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563094 13.813034 14.034327 13.027062 11.697846 33 H 9.559085 10.911655 11.471525 10.771615 9.400152 34 H 9.041999 10.324284 10.700812 9.861373 8.512458 35 H 11.271558 12.297746 12.209852 11.065949 9.919745 36 H 6.274998 7.346105 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342150 9.491162 9.599410 8.570655 7.283330 43 H 7.720237 8.969579 9.325619 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274442 3.869544 0.000000 35 H 13.418125 6.260957 7.388670 4.275206 0.000000 36 H 8.652554 6.856886 5.466870 4.527233 5.863932 37 H 6.620011 10.761935 7.267143 7.078667 10.179998 38 H 4.588496 12.564324 9.291064 8.960901 11.552686 39 H 2.677953 14.697648 11.630427 11.140945 13.266527 40 H 2.681273 13.366640 11.397680 10.371523 11.180616 41 H 4.606705 10.950704 8.969359 7.953762 9.056011 42 H 10.923356 4.592463 3.849910 4.529298 6.157827 43 H 10.701585 5.142286 2.792772 4.526395 7.271866 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675241 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702926 7.112738 8.518634 10.425834 8.902733 43 H 3.318125 6.060718 7.687989 9.794565 9.031582 41 42 43 41 H 0.000000 42 H 6.540138 0.000000 43 H 6.661186 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283009450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2326 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000173 -0.000000029 -0.000000160 2 9 -0.000000493 0.000000204 0.000000247 3 9 -0.000000292 0.000000167 0.000000099 4 8 -0.000000197 0.000000138 -0.000000118 5 1 -0.000000025 0.000000093 -0.000000070 6 7 -0.000000481 0.000000451 -0.000000349 7 7 -0.000000371 0.000000375 -0.000000191 8 7 -0.000000354 0.000000283 -0.000000230 9 7 0.000000137 -0.000000082 0.000000112 10 7 0.000000759 -0.000000562 0.000000322 11 6 -0.000000462 0.000000339 -0.000000321 12 6 -0.000000261 0.000000277 -0.000000385 13 6 -0.000000199 0.000000243 -0.000000260 14 6 -0.000000125 -0.000000010 0.000000006 15 6 -0.000000346 0.000000293 -0.000000096 16 6 -0.000000313 0.000000132 0.000000139 17 6 -0.000000467 0.000000169 0.000000150 18 6 -0.000000543 0.000000181 0.000000258 19 6 -0.000000433 0.000000154 0.000000219 20 6 -0.000000324 0.000000069 0.000000133 21 6 -0.000000029 0.000000066 0.000000013 22 6 0.000000093 -0.000000119 -0.000000109 23 6 0.000000302 -0.000000163 -0.000000004 24 6 0.000000312 -0.000000158 -0.000000068 25 6 0.000000388 -0.000000280 0.000000094 26 6 0.000000514 -0.000000329 0.000000063 27 6 0.000000620 -0.000000398 0.000000095 28 6 0.000000570 -0.000000381 0.000000239 29 6 0.000000459 -0.000000380 0.000000231 30 6 0.000000359 -0.000000252 0.000000180 31 6 0.000000729 -0.000000557 0.000000114 32 1 -0.000000608 0.000000487 -0.000000273 33 1 -0.000000210 0.000000302 -0.000000383 34 1 -0.000000292 0.000000175 0.000000018 35 1 -0.000000564 0.000000189 0.000000360 36 1 -0.000000072 0.000000032 0.000000029 37 1 0.000000396 -0.000000169 -0.000000114 38 1 0.000000559 -0.000000302 -0.000000031 39 1 0.000000729 -0.000000445 0.000000052 40 1 0.000000434 -0.000000386 0.000000275 41 1 0.000000260 -0.000000230 0.000000180 42 1 -0.000000242 0.000000200 -0.000000190 43 1 -0.000000089 0.000000214 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000759 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000020 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 18 19 21 26 DE= 1.68D-11 DEPred=-1.11D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00363 0.00486 0.00637 0.01003 Eigenvalues --- 0.01209 0.01465 0.01472 0.01614 0.01733 Eigenvalues --- 0.01770 0.01787 0.01944 0.02007 0.02015 Eigenvalues --- 0.02018 0.02078 0.02084 0.02088 0.02117 Eigenvalues --- 0.02127 0.02130 0.02158 0.02166 0.02199 Eigenvalues --- 0.02229 0.02250 0.02311 0.02419 0.02444 Eigenvalues --- 0.02486 0.03607 0.04575 0.04839 0.05472 Eigenvalues --- 0.05811 0.06281 0.06375 0.07190 0.07639 Eigenvalues --- 0.07961 0.07996 0.09501 0.12823 0.13289 Eigenvalues --- 0.15599 0.15608 0.15795 0.15973 0.15992 Eigenvalues --- 0.16000 0.16002 0.16008 0.16025 0.16130 Eigenvalues --- 0.16355 0.17114 0.19227 0.20046 0.22033 Eigenvalues --- 0.22818 0.22974 0.23157 0.23603 0.23839 Eigenvalues --- 0.23949 0.24350 0.24413 0.24842 0.24992 Eigenvalues --- 0.25040 0.25133 0.25518 0.25558 0.25788 Eigenvalues --- 0.26253 0.27851 0.31348 0.32886 0.33843 Eigenvalues --- 0.34426 0.34710 0.35014 0.35048 0.35309 Eigenvalues --- 0.35378 0.35401 0.35478 0.35577 0.35653 Eigenvalues --- 0.35903 0.36025 0.36442 0.37252 0.38456 Eigenvalues --- 0.39198 0.39542 0.40671 0.41308 0.41920 Eigenvalues --- 0.42826 0.43101 0.44143 0.44477 0.44920 Eigenvalues --- 0.45149 0.45868 0.46021 0.46117 0.48418 Eigenvalues --- 0.48594 0.49566 0.50634 0.50801 0.51133 Eigenvalues --- 0.52389 0.53001 0.54065 0.54833 0.55617 Eigenvalues --- 0.59038 0.64967 1.25698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.64687467D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15755671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14931 0.00000 0.00000 0.00000 0.00000 2.14931 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82546 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79967 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31517 0.00000 0.00000 0.00000 0.00000 -0.31517 D22 -2.39013 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31094 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85740 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78245 0.00000 0.00000 0.00000 0.00000 0.78245 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06731 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 -0.00002 -0.00002 0.07000 D82 -3.07186 -0.00000 0.00000 -0.00002 -0.00002 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.259546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322857 7.730770 2 9 0 -0.341230 7.440006 1.383433 3 9 0 2.915613 10.185427 4.810311 4 8 0 2.685862 5.923681 5.016327 5 1 0 1.734691 5.741369 4.992849 6 7 0 5.232855 6.059829 1.634855 7 7 0 4.966868 8.136996 2.516455 8 7 0 4.760963 7.180749 3.466587 9 7 0 1.865840 7.708022 8.759967 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244864 7.411628 1.444661 12 6 0 4.921539 5.954225 2.915368 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434390 8.130198 2.248612 18 6 0 0.408379 9.530894 2.237434 19 6 0 1.238073 10.186548 3.120792 20 6 0 2.025768 9.511049 4.009956 21 6 0 2.528755 7.836985 6.469165 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481120 9.373387 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078962 6.425110 12.174336 27 6 0 0.735719 6.900969 13.432910 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760066 9.173037 12.568966 30 6 0 1.102857 8.687301 11.314414 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470365 7.872766 0.493097 33 1 0 4.800243 5.041093 3.478772 34 1 0 1.170417 6.336586 3.133240 35 1 0 -0.299878 10.041782 1.588202 36 1 0 2.529004 8.913010 6.599091 37 1 0 1.589684 4.602991 9.983522 38 1 0 1.205082 5.356365 12.040287 39 1 0 0.594239 6.212616 14.258574 40 1 0 0.635129 10.238384 12.727932 41 1 0 1.248140 9.369639 10.485590 42 1 0 4.649536 8.594092 4.953662 43 1 0 4.966921 6.935409 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747915 5.698570 4.235571 4.859495 7 N 6.549108 5.472243 3.696687 4.043651 4.724249 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299919 5.586502 4.944388 4.638888 5.263148 12 C 5.578371 5.679006 5.051497 3.068096 3.810149 13 C 4.281945 5.852779 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116155 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112433 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931173 8.470073 7.353274 7.243703 27 C 6.089553 12.109512 9.480972 8.694655 8.577718 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372440 8.115913 8.444486 8.373995 30 C 5.031517 10.112642 6.916200 7.057577 7.002851 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350510 5.895305 5.523903 5.657915 6.224620 33 H 5.003932 6.048138 5.638174 2.759283 3.490047 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132787 2.228957 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968189 8.861055 7.200733 7.077788 39 H 6.775663 12.967299 10.509124 9.480374 9.347533 40 H 7.177183 11.725266 8.239668 9.071439 9.014637 41 H 4.982830 9.439219 5.971161 6.622273 6.600855 42 H 4.952358 6.243893 2.357836 3.315272 4.078711 43 H 3.905428 6.751016 3.908961 2.546499 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063459 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361111 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391987 3.433236 2.507802 3.796565 11.412794 15 C 4.557787 3.368005 2.990848 4.689531 12.123729 16 C 4.541073 3.907098 3.596371 5.630288 12.992332 17 C 5.261976 4.540391 4.593925 6.680197 13.790673 18 C 5.973857 4.775000 5.096958 6.927518 13.765748 19 C 5.932631 4.297651 4.643830 6.191727 12.975128 20 C 5.276119 3.573323 3.634122 5.083216 12.166728 21 C 5.817301 4.653850 3.798536 2.388276 9.959643 22 C 6.780674 5.884901 4.870827 1.342919 8.929898 23 C 8.508020 8.028263 6.846630 2.313014 7.792826 24 C 8.913048 8.074824 7.030639 1.348712 6.881004 25 C 10.336078 9.381712 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484356 3.731347 4.842387 27 C 12.654085 11.772824 10.752138 4.874926 3.516411 28 C 13.066959 11.959720 11.055562 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472377 13.311938 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020027 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048069 34 H 4.338797 4.246757 3.703478 5.833054 13.225165 35 H 6.816836 5.677013 6.109496 7.846719 14.429960 36 H 6.332068 4.818018 4.218406 2.561478 9.747516 37 H 9.224712 8.924777 7.692353 3.348816 7.729697 38 H 11.179929 10.610669 9.459439 4.089913 5.640755 39 H 13.449847 12.676769 11.608870 5.838483 3.496053 40 H 12.714392 11.289555 10.589814 4.864373 3.502419 41 H 10.255160 8.880060 8.148471 2.473924 5.663414 42 H 4.216305 2.499922 2.054591 4.798129 12.017118 43 H 3.995447 3.238787 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371367 3.303212 1.557874 0.000000 15 C 4.253483 3.827334 2.578558 1.576378 0.000000 16 C 4.415580 4.022608 3.608707 2.582865 1.401446 17 C 4.929842 5.031295 4.758444 3.859536 2.409750 18 C 5.339603 5.798342 5.148598 4.393068 2.816716 19 C 5.154025 5.614507 4.453366 3.858046 2.406984 20 C 4.620702 4.715359 3.183727 2.596003 1.398680 21 C 5.727462 4.679709 2.508270 1.483173 2.455655 22 C 6.880412 5.547354 3.578455 2.583334 3.656007 23 C 8.879308 7.212599 5.659008 4.772695 5.908835 24 C 9.078188 7.636934 5.700299 4.821927 5.817307 25 C 10.441167 9.063232 7.018713 6.190330 7.090910 26 C 11.552224 10.035716 8.145392 7.335104 8.309310 27 C 12.818397 11.359406 9.380813 8.594377 9.504698 28 C 13.087447 11.803322 9.640252 8.875935 9.654962 29 C 12.122959 10.994115 8.713241 7.960496 8.632862 30 C 10.779406 9.622682 7.370882 6.585091 7.301246 31 C 14.462022 13.213010 11.014149 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330960 5.011450 33 H 3.155112 1.079790 2.869089 3.406480 4.210236 34 H 4.539619 3.776849 3.834807 2.805314 2.179048 35 H 6.138606 6.762595 6.222688 5.475882 3.899844 36 H 6.016493 5.296078 2.919232 2.195637 2.687923 37 H 9.703656 7.930062 6.572364 5.720983 6.872479 38 H 11.524375 9.870847 8.192019 7.386674 8.451989 39 H 13.684382 12.143336 10.262610 9.484602 10.438852 40 H 12.512091 11.533158 9.161722 8.448413 8.997728 41 H 10.077004 9.081144 6.733442 5.967470 6.559669 42 H 3.750430 3.346270 1.087561 2.180264 2.837984 43 H 4.116536 2.787520 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027213 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514687 7.713442 8.313152 7.841733 6.714586 24 C 6.613580 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050939 10.091719 10.432526 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834536 9.862495 28 C 10.513568 11.392123 11.470912 10.709931 9.815244 29 C 9.562308 10.378019 10.343708 9.514394 8.658689 30 C 8.234578 9.107469 9.142512 8.330755 7.408470 31 C 11.875216 12.706058 12.722811 11.943091 11.099226 32 H 5.078564 5.339396 5.604980 5.492783 5.188210 33 H 4.337896 5.487854 6.402164 6.268406 5.287757 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889058 3.922623 2.704536 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098342 10.206126 10.684445 10.143429 9.078608 39 H 11.160906 12.163136 12.472102 11.843009 10.861082 40 H 9.972175 10.691159 10.516773 9.626182 8.858103 41 H 7.563343 8.369362 8.292363 7.409973 6.523690 42 H 4.067385 5.029905 5.122783 4.187292 2.935226 43 H 4.477122 5.718408 6.190237 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643207 5.717480 4.241361 32 H 6.660912 7.866385 9.922674 10.077827 11.421352 33 H 4.681786 5.301906 6.654015 7.250964 8.699100 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056905 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563100 13.813039 14.034328 13.027058 11.697842 33 H 9.559093 10.911662 11.471527 10.771611 9.400148 34 H 9.041992 10.324277 10.700812 9.861378 8.512464 35 H 11.271546 12.297735 12.209849 11.065956 9.919753 36 H 6.275000 7.346105 7.333727 6.231866 4.931441 37 H 2.894929 4.231813 5.284422 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491169 9.599411 8.570648 7.283323 43 H 7.720249 8.969589 9.325621 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274444 3.869539 0.000000 35 H 13.418123 6.260957 7.388666 4.275206 0.000000 36 H 8.652553 6.856885 5.466869 4.527234 5.863933 37 H 6.620012 10.761937 7.267145 7.078665 10.179995 38 H 4.588495 12.564335 9.291077 8.960888 11.552667 39 H 2.677953 14.697655 11.630437 11.140934 13.266510 40 H 2.681273 13.366632 11.397673 10.371532 11.180630 41 H 4.606704 10.950696 8.969350 7.953773 9.056029 42 H 10.923355 4.592462 3.849910 4.529298 6.157827 43 H 10.701586 5.142285 2.792774 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518649 10.425846 8.902721 43 H 3.318124 6.060722 7.688009 9.794580 9.031569 41 42 43 41 H 0.000000 42 H 6.540123 0.000000 43 H 6.661170 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283326393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000000043 -0.000000138 2 9 -0.000000486 0.000000211 0.000000249 3 9 -0.000000261 0.000000183 0.000000117 4 8 -0.000000172 0.000000136 -0.000000133 5 1 -0.000000057 0.000000081 -0.000000065 6 7 -0.000000489 0.000000421 -0.000000364 7 7 -0.000000379 0.000000350 -0.000000202 8 7 -0.000000368 0.000000276 -0.000000215 9 7 0.000000147 -0.000000091 0.000000078 10 7 0.000000763 -0.000000569 0.000000306 11 6 -0.000000456 0.000000383 -0.000000314 12 6 -0.000000237 0.000000307 -0.000000378 13 6 -0.000000209 0.000000215 -0.000000238 14 6 -0.000000115 0.000000069 0.000000008 15 6 -0.000000317 0.000000228 -0.000000031 16 6 -0.000000327 0.000000159 0.000000114 17 6 -0.000000468 0.000000177 0.000000145 18 6 -0.000000520 0.000000178 0.000000272 19 6 -0.000000437 0.000000143 0.000000217 20 6 -0.000000381 0.000000079 0.000000079 21 6 -0.000000038 0.000000020 -0.000000002 22 6 0.000000094 -0.000000055 -0.000000090 23 6 0.000000301 -0.000000160 -0.000000032 24 6 0.000000297 -0.000000157 -0.000000058 25 6 0.000000398 -0.000000279 0.000000095 26 6 0.000000523 -0.000000330 0.000000041 27 6 0.000000632 -0.000000405 0.000000098 28 6 0.000000579 -0.000000401 0.000000224 29 6 0.000000449 -0.000000362 0.000000213 30 6 0.000000359 -0.000000262 0.000000157 31 6 0.000000705 -0.000000527 0.000000191 32 1 -0.000000605 0.000000482 -0.000000284 33 1 -0.000000215 0.000000297 -0.000000375 34 1 -0.000000295 0.000000167 0.000000024 35 1 -0.000000572 0.000000187 0.000000362 36 1 -0.000000072 0.000000027 0.000000028 37 1 0.000000396 -0.000000182 -0.000000105 38 1 0.000000569 -0.000000310 -0.000000033 39 1 0.000000732 -0.000000450 0.000000063 40 1 0.000000427 -0.000000377 0.000000278 41 1 0.000000254 -0.000000230 0.000000175 42 1 -0.000000230 0.000000204 -0.000000187 43 1 -0.000000093 0.000000211 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000307 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 0.000000014 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 18 19 21 27 DE= -2.18D-11 DEPred=-1.26D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00361 0.00489 0.00632 0.00995 Eigenvalues --- 0.01209 0.01465 0.01472 0.01614 0.01733 Eigenvalues --- 0.01770 0.01788 0.01944 0.02007 0.02014 Eigenvalues --- 0.02018 0.02063 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02130 0.02158 0.02166 0.02201 Eigenvalues --- 0.02230 0.02249 0.02313 0.02419 0.02444 Eigenvalues --- 0.02489 0.03616 0.04569 0.04836 0.05474 Eigenvalues --- 0.05968 0.06283 0.06372 0.07277 0.07635 Eigenvalues --- 0.07961 0.08012 0.09498 0.12825 0.13292 Eigenvalues --- 0.15576 0.15615 0.15768 0.15973 0.15993 Eigenvalues --- 0.16001 0.16002 0.16008 0.16028 0.16127 Eigenvalues --- 0.16357 0.17119 0.19234 0.20047 0.22028 Eigenvalues --- 0.22819 0.22967 0.23106 0.23604 0.23840 Eigenvalues --- 0.23951 0.24358 0.24423 0.24832 0.24985 Eigenvalues --- 0.25032 0.25144 0.25494 0.25550 0.25788 Eigenvalues --- 0.26212 0.27859 0.31316 0.32865 0.33846 Eigenvalues --- 0.34415 0.34683 0.35014 0.35046 0.35309 Eigenvalues --- 0.35379 0.35401 0.35480 0.35575 0.35655 Eigenvalues --- 0.35904 0.36030 0.36445 0.37103 0.38479 Eigenvalues --- 0.39218 0.39536 0.40667 0.41310 0.41923 Eigenvalues --- 0.42834 0.43108 0.44150 0.44465 0.44927 Eigenvalues --- 0.45163 0.45874 0.46025 0.46117 0.48399 Eigenvalues --- 0.48553 0.49556 0.50616 0.50786 0.51111 Eigenvalues --- 0.52330 0.53002 0.54065 0.54846 0.55792 Eigenvalues --- 0.59006 0.65016 1.25715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.53380037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05848428D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14931 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91812 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31517 0.00000 0.00000 0.00000 0.00000 -0.31517 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78245 0.00000 0.00000 0.00000 0.00000 0.78245 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06731 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05699 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00003 0.00003 -3.08217 D80 0.05909 0.00000 0.00000 0.00003 0.00003 0.05913 D81 0.07000 0.00000 0.00000 0.00003 0.00003 0.07004 D82 -3.07189 0.00000 0.00000 0.00003 0.00003 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.919954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177171 5.322857 7.730768 2 9 0 -0.341227 7.440022 1.383427 3 9 0 2.915622 10.185427 4.810313 4 8 0 2.685853 5.923682 5.016326 5 1 0 1.734680 5.741373 4.992847 6 7 0 5.232850 6.059820 1.634857 7 7 0 4.966875 8.136988 2.516459 8 7 0 4.760961 7.180741 3.466589 9 7 0 1.865839 7.708023 8.759967 10 7 0 -0.068936 9.176325 15.990336 11 6 0 5.244868 7.411619 1.444664 12 6 0 4.921531 5.954216 2.915369 13 6 0 4.395558 7.545135 4.819535 14 6 0 2.882906 7.327505 5.122017 15 6 0 1.989006 8.115136 4.089763 16 6 0 1.184002 7.418088 3.178641 17 6 0 0.434395 8.130211 2.248608 18 6 0 0.408391 9.530907 2.237430 19 6 0 1.238086 10.186556 3.120790 20 6 0 2.025776 9.511053 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184882 7.111530 7.599864 23 6 0 1.744781 5.481120 9.373386 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079000 6.425112 12.174345 27 6 0 0.735757 6.900971 13.432920 28 6 0 0.573060 8.281288 13.638890 29 6 0 0.760030 9.173034 12.568959 30 6 0 1.102821 8.687298 11.314407 31 6 0 0.218823 8.776015 14.936417 32 1 0 5.470374 7.872757 0.493101 33 1 0 4.800228 5.041085 3.478772 34 1 0 1.170412 6.336594 3.133237 35 1 0 -0.299862 10.041798 1.588197 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589672 4.602992 9.983521 38 1 0 1.205152 5.356371 12.040302 39 1 0 0.594307 6.212620 14.258590 40 1 0 0.635065 10.238377 12.727919 41 1 0 1.248076 9.369634 10.485576 42 1 0 4.649539 8.594083 4.953664 43 1 0 4.966916 6.935400 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747914 5.698570 4.235571 4.859496 7 N 6.549107 5.472245 3.696689 4.043652 4.724251 8 N 5.320801 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712262 11.615454 11.772741 11.661762 11 C 7.299918 5.586503 4.944390 4.638888 5.263149 12 C 5.578368 5.679004 5.051497 3.068095 3.810149 13 C 4.281943 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531000 17 C 6.400983 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651620 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575773 8.617747 6.112433 4.933777 4.880474 25 C 4.013219 9.846909 7.108284 6.396277 6.319815 26 C 4.708112 10.931193 8.470071 7.353274 7.243709 27 C 6.089553 12.109531 9.480971 8.694655 8.577724 28 C 6.799367 12.318280 9.330440 9.185359 9.085956 29 C 6.343519 11.372432 8.115916 8.444486 8.373990 30 C 5.031517 10.112632 6.916203 7.057577 7.002845 31 C 8.226834 13.630189 10.573417 10.612740 10.506258 32 H 8.350509 5.895307 5.523904 5.657916 6.224622 33 H 5.003928 6.048134 5.638173 2.759281 3.490044 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259520 7.725529 5.255365 5.120914 38 H 4.417921 10.968221 8.861051 7.200733 7.077800 39 H 6.775662 12.967327 10.509122 9.480374 9.347541 40 H 7.177183 11.725247 8.239674 9.071438 9.014629 41 H 4.982830 9.439195 5.971167 6.622272 6.600844 42 H 4.952356 6.243892 2.357836 3.315273 4.078711 43 H 3.905424 6.751016 3.908961 2.546499 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984399 6.056370 0.000000 10 N 15.617340 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063458 15.586124 12 C 1.322038 2.219387 1.354248 6.824399 14.361110 13 C 3.612395 2.445578 1.448022 4.685405 12.139986 14 C 4.391986 3.433237 2.507802 3.796565 11.412794 15 C 4.557786 3.368006 2.990848 4.689533 12.123731 16 C 4.541072 3.907100 3.596371 5.630290 12.992335 17 C 5.261975 4.540393 4.593925 6.680200 13.790677 18 C 5.973855 4.775002 5.096957 6.927521 13.765754 19 C 5.932629 4.297652 4.643829 6.191730 12.975133 20 C 5.276119 3.573325 3.634122 5.083218 12.166731 21 C 5.817301 4.653851 3.798536 2.388276 9.959644 22 C 6.780673 5.884901 4.870826 1.342919 8.929898 23 C 8.508018 8.028261 6.846628 2.313014 7.792825 24 C 8.913046 8.074823 7.030637 1.348711 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334404 10.550869 9.484346 3.731346 4.842387 27 C 12.654077 11.772817 10.752130 4.874926 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216907 10.946400 10.140504 4.228177 3.520372 30 C 10.846865 9.624845 8.788626 2.840130 4.845252 31 C 14.472377 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020027 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048067 34 H 4.338796 4.246759 3.703478 5.833055 13.225167 35 H 6.816834 5.677014 6.109495 7.846723 14.429968 36 H 6.332069 4.818019 4.218407 2.561478 9.747518 37 H 9.224710 8.924776 7.692351 3.348816 7.729695 38 H 11.179915 10.610654 9.459422 4.089911 5.640755 39 H 13.449836 12.676758 11.608857 5.838482 3.496052 40 H 12.714401 11.289567 10.589825 4.864374 3.502419 41 H 10.255171 8.880074 8.148485 2.473926 5.663415 42 H 4.216305 2.499921 2.054591 4.798128 12.017118 43 H 3.995447 3.238787 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371368 3.303211 1.557874 0.000000 15 C 4.253484 3.827333 2.578557 1.576378 0.000000 16 C 4.415581 4.022606 3.608707 2.582865 1.401446 17 C 4.929843 5.031293 4.758444 3.859536 2.409750 18 C 5.339604 5.798340 5.148597 4.393068 2.816716 19 C 5.154026 5.614505 4.453366 3.858046 2.406984 20 C 4.620703 4.715358 3.183727 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880411 5.547352 3.578454 2.583334 3.656009 23 C 8.879306 7.212596 5.659005 4.772694 5.908837 24 C 9.078186 7.636931 5.700296 4.821926 5.817309 25 C 10.441166 9.063230 7.018711 6.190330 7.090912 26 C 11.552216 10.035707 8.145381 7.335102 8.309317 27 C 12.818390 11.359398 9.380804 8.594376 9.504704 28 C 13.087447 11.803320 9.640251 8.875935 9.654964 29 C 12.122965 10.994119 8.713247 7.960498 8.632860 30 C 10.779412 9.622687 7.370889 6.585092 7.301244 31 C 14.462022 13.213008 11.014149 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330961 5.011452 33 H 3.155112 1.079790 2.869089 3.406478 4.210234 34 H 4.539620 3.776847 3.834806 2.805314 2.179048 35 H 6.138606 6.762593 6.222688 5.475882 3.899844 36 H 6.016494 5.296078 2.919233 2.195637 2.687923 37 H 9.703655 7.930060 6.572362 5.720983 6.872481 38 H 11.524361 9.870830 8.192000 7.386671 8.451998 39 H 13.684372 12.143323 10.262596 9.484600 10.438860 40 H 12.512102 11.533168 9.161735 8.448415 8.997724 41 H 10.077017 9.081156 6.733458 5.967473 6.559662 42 H 3.750429 3.346270 1.087561 2.180264 2.837983 43 H 4.116536 2.787521 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514917 4.320933 23 C 6.514690 7.713447 8.313157 7.841736 6.714588 24 C 6.613583 7.707744 8.078414 7.443881 6.350734 25 C 7.919946 8.925714 9.174700 8.480114 7.460699 26 C 9.050951 10.091735 10.432542 9.805132 8.779331 27 C 10.277089 11.255695 11.504900 10.834547 9.862500 28 C 10.513571 11.392128 11.470917 10.709936 9.815247 29 C 9.562304 10.378013 10.343703 9.514392 8.658689 30 C 8.234572 9.107461 9.142506 8.330752 7.408469 31 C 11.875219 12.706062 12.722816 11.943096 11.099230 32 H 5.078566 5.339398 5.604981 5.492784 5.188212 33 H 4.337893 5.487850 6.402161 6.268404 5.287755 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375346 8.579324 9.256440 8.854201 7.743560 38 H 9.098360 10.206151 10.684469 10.143444 9.078616 39 H 11.160922 12.163157 12.472124 11.843024 10.861089 40 H 9.972165 10.691145 10.516760 9.626174 8.858101 41 H 7.563329 8.369343 8.292345 7.409962 6.523685 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660913 7.866385 9.922673 10.077826 11.421351 33 H 4.681785 5.301904 6.654011 7.250960 8.699097 34 H 3.901881 4.645475 6.324651 6.650971 8.023773 35 H 6.056906 7.134463 9.251461 8.982975 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637704 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908308 6.136946 5.939009 7.130773 43 H 2.765978 3.475560 5.226286 5.387279 6.700585 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563093 13.813033 14.034328 13.027064 11.697848 33 H 9.559082 10.911653 11.471524 10.771615 9.400153 34 H 9.042004 10.324288 10.700814 9.861372 8.512457 35 H 11.271566 12.297754 12.209856 11.065950 9.919745 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342147 9.491159 9.599410 8.570658 7.283333 43 H 7.720233 8.969575 9.325618 8.504992 7.178300 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274447 3.869536 0.000000 35 H 13.418130 6.260958 7.388662 4.275206 0.000000 36 H 8.652555 6.856887 5.466868 4.527233 5.863934 37 H 6.620010 10.761936 7.267142 7.078668 10.180000 38 H 4.588495 12.564321 9.291059 8.960907 11.552696 39 H 2.677953 14.697645 11.630424 11.140950 13.266537 40 H 2.681273 13.366643 11.397682 10.371520 11.180614 41 H 4.606704 10.950708 8.969361 7.953758 9.056008 42 H 10.923355 4.592462 3.849911 4.529297 6.157826 43 H 10.701584 5.142285 2.792775 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675241 2.455015 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702926 7.112738 8.518628 10.425830 8.902738 43 H 3.318124 6.060718 7.687981 9.794559 9.031586 41 42 43 41 H 0.000000 42 H 6.540144 0.000000 43 H 6.661192 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282516372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3258 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000166 -0.000000042 -0.000000134 2 9 -0.000000494 0.000000198 0.000000230 3 9 -0.000000270 0.000000163 0.000000103 4 8 -0.000000138 0.000000124 -0.000000142 5 1 -0.000000080 0.000000084 -0.000000059 6 7 -0.000000435 0.000000413 -0.000000368 7 7 -0.000000393 0.000000351 -0.000000212 8 7 -0.000000325 0.000000286 -0.000000268 9 7 0.000000159 -0.000000092 0.000000038 10 7 0.000000770 -0.000000571 0.000000295 11 6 -0.000000495 0.000000403 -0.000000289 12 6 -0.000000287 0.000000309 -0.000000355 13 6 -0.000000219 0.000000206 -0.000000226 14 6 -0.000000114 0.000000113 -0.000000055 15 6 -0.000000298 0.000000147 0.000000014 16 6 -0.000000314 0.000000164 0.000000106 17 6 -0.000000454 0.000000186 0.000000173 18 6 -0.000000509 0.000000197 0.000000276 19 6 -0.000000465 0.000000146 0.000000199 20 6 -0.000000361 0.000000119 0.000000098 21 6 -0.000000049 0.000000050 -0.000000039 22 6 0.000000073 -0.000000062 -0.000000025 23 6 0.000000311 -0.000000154 -0.000000063 24 6 0.000000304 -0.000000176 0.000000005 25 6 0.000000384 -0.000000265 0.000000078 26 6 0.000000528 -0.000000332 0.000000033 27 6 0.000000613 -0.000000403 0.000000097 28 6 0.000000584 -0.000000414 0.000000201 29 6 0.000000467 -0.000000357 0.000000220 30 6 0.000000364 -0.000000272 0.000000154 31 6 0.000000695 -0.000000516 0.000000222 32 1 -0.000000603 0.000000475 -0.000000283 33 1 -0.000000216 0.000000290 -0.000000375 34 1 -0.000000300 0.000000166 0.000000026 35 1 -0.000000575 0.000000180 0.000000367 36 1 -0.000000078 0.000000035 0.000000039 37 1 0.000000398 -0.000000186 -0.000000108 38 1 0.000000552 -0.000000311 -0.000000033 39 1 0.000000725 -0.000000455 0.000000066 40 1 0.000000434 -0.000000371 0.000000281 41 1 0.000000265 -0.000000227 0.000000179 42 1 -0.000000229 0.000000200 -0.000000185 43 1 -0.000000089 0.000000200 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 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 18 19 21 28 DE= 1.36D-11 DEPred=-1.92D-12 R=-7.11D+00 Trust test=-7.11D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00371 0.00484 0.00621 0.00987 Eigenvalues --- 0.01211 0.01464 0.01473 0.01614 0.01733 Eigenvalues --- 0.01770 0.01789 0.01945 0.02003 0.02012 Eigenvalues --- 0.02018 0.02059 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02130 0.02159 0.02166 0.02202 Eigenvalues --- 0.02227 0.02249 0.02315 0.02418 0.02443 Eigenvalues --- 0.02488 0.03618 0.04568 0.04825 0.05456 Eigenvalues --- 0.05875 0.06284 0.06370 0.07221 0.07633 Eigenvalues --- 0.07961 0.08014 0.09495 0.12827 0.13305 Eigenvalues --- 0.15551 0.15613 0.15759 0.15973 0.15993 Eigenvalues --- 0.16001 0.16002 0.16008 0.16032 0.16127 Eigenvalues --- 0.16365 0.17127 0.19211 0.20059 0.22024 Eigenvalues --- 0.22810 0.22961 0.23072 0.23606 0.23840 Eigenvalues --- 0.23954 0.24364 0.24427 0.24828 0.24978 Eigenvalues --- 0.25024 0.25147 0.25479 0.25548 0.25788 Eigenvalues --- 0.26181 0.27873 0.31298 0.32855 0.33855 Eigenvalues --- 0.34402 0.34678 0.35014 0.35045 0.35311 Eigenvalues --- 0.35379 0.35402 0.35483 0.35574 0.35656 Eigenvalues --- 0.35904 0.36033 0.36441 0.37040 0.38477 Eigenvalues --- 0.39225 0.39554 0.40656 0.41309 0.41925 Eigenvalues --- 0.42832 0.43098 0.44162 0.44437 0.44932 Eigenvalues --- 0.45168 0.45879 0.46030 0.46116 0.48368 Eigenvalues --- 0.48536 0.49548 0.50606 0.50796 0.51104 Eigenvalues --- 0.52300 0.53005 0.54062 0.54849 0.55913 Eigenvalues --- 0.58983 0.65024 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.83952368D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21137423D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03698 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.997748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322857 7.730771 2 9 0 -0.341231 7.439996 1.383435 3 9 0 2.915607 10.185427 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232856 6.059835 1.634853 7 7 0 4.966870 8.137002 2.516455 8 7 0 4.760963 7.180753 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176330 15.990333 11 6 0 5.244865 7.411635 1.444660 12 6 0 4.921539 5.954230 2.915366 13 6 0 4.395561 7.545146 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418075 3.178645 17 6 0 0.434388 8.130191 2.248613 18 6 0 0.408374 9.530887 2.237434 19 6 0 1.238066 10.186543 3.120792 20 6 0 2.025763 9.511046 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078944 6.425109 12.174332 27 6 0 0.735701 6.900968 13.432906 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760084 9.173039 12.568970 30 6 0 1.102875 8.687303 11.314418 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470367 7.872774 0.493097 33 1 0 4.800243 5.041097 3.478769 34 1 0 1.170420 6.336581 3.133242 35 1 0 -0.299885 10.041772 1.588202 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589688 4.602991 9.983523 38 1 0 1.205048 5.356363 12.040280 39 1 0 0.594206 6.212614 14.258567 40 1 0 0.635162 10.238387 12.727939 41 1 0 1.248172 9.369641 10.485597 42 1 0 4.649534 8.594096 4.953660 43 1 0 4.966924 6.935415 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747912 5.698569 4.235572 4.859495 7 N 6.549110 5.472247 3.696687 4.043653 4.724251 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615451 11.772742 11.661763 11 C 7.299921 5.586504 4.944388 4.638889 5.263149 12 C 5.578373 5.679002 5.051496 3.068095 3.810147 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116155 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388274 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108283 6.396278 6.319814 26 C 4.708113 10.931164 8.470073 7.353274 7.243701 27 C 6.089553 12.109504 9.480972 8.694654 8.577717 28 C 6.799368 12.318273 9.330438 9.185359 9.085957 29 C 6.343520 11.372446 8.115910 8.444487 8.373998 30 C 5.031517 10.112648 6.916198 7.057578 7.002854 31 C 8.226835 13.630183 10.573413 10.612740 10.506259 32 H 8.350512 5.895309 5.523903 5.657918 6.224622 33 H 5.003933 6.048131 5.638172 2.759280 3.490042 34 H 4.814404 2.562116 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120913 38 H 4.417922 10.968174 8.861057 7.200733 7.077784 39 H 6.775663 12.967287 10.509124 9.480374 9.347529 40 H 7.177183 11.725276 8.239665 9.071439 9.014642 41 H 4.982831 9.439232 5.971158 6.622274 6.600861 42 H 4.952360 6.243892 2.357836 3.315273 4.078711 43 H 3.905431 6.751016 3.908962 2.546499 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063459 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433237 2.507802 3.796565 11.412793 15 C 4.557785 3.368007 2.990848 4.689531 12.123728 16 C 4.541071 3.907101 3.596371 5.630287 12.992331 17 C 5.261973 4.540394 4.593924 6.680196 13.790671 18 C 5.973853 4.775003 5.096957 6.927517 13.765746 19 C 5.932628 4.297652 4.643829 6.191727 12.975126 20 C 5.276117 3.573325 3.634121 5.083216 12.166727 21 C 5.817301 4.653851 3.798536 2.388276 9.959643 22 C 6.780674 5.884902 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334418 10.550882 9.484361 3.731348 4.842387 27 C 12.654089 11.772828 10.752142 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216900 10.946390 10.140495 4.228176 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845252 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509012 33 H 2.150583 3.246295 2.140051 6.604109 14.048071 34 H 4.338795 4.246760 3.703478 5.833053 13.225165 35 H 6.816833 5.677016 6.109495 7.846718 14.429959 36 H 6.332068 4.818018 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729698 38 H 11.179938 10.610678 9.459448 4.089914 5.640754 39 H 13.449854 12.676775 11.608877 5.838484 3.496053 40 H 12.714387 11.289549 10.589808 4.864372 3.502419 41 H 10.255155 8.880053 8.148464 2.473922 5.663414 42 H 4.216305 2.499921 2.054591 4.798130 12.017118 43 H 3.995448 3.238786 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371368 3.303211 1.557874 0.000000 15 C 4.253484 3.827331 2.578557 1.576378 0.000000 16 C 4.415581 4.022604 3.608707 2.582865 1.401446 17 C 4.929843 5.031291 4.758444 3.859536 2.409750 18 C 5.339604 5.798338 5.148597 4.393068 2.816716 19 C 5.154025 5.614503 4.453366 3.858046 2.406984 20 C 4.620703 4.715357 3.183727 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455655 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659010 4.772695 5.908834 24 C 9.078189 7.636936 5.700300 4.821927 5.817307 25 C 10.441168 9.063234 7.018714 6.190330 7.090909 26 C 11.552229 10.035722 8.145398 7.335104 8.309308 27 C 12.818401 11.359411 9.380818 8.594377 9.504696 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994112 8.713237 7.960495 8.632863 30 C 10.779404 9.622680 7.370878 6.585090 7.301248 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330962 5.011452 33 H 3.155112 1.079790 2.869089 3.406477 4.210232 34 H 4.539621 3.776845 3.834806 2.805314 2.179048 35 H 6.138606 6.762591 6.222688 5.475882 3.899844 36 H 6.016493 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930065 6.572366 5.720983 6.872478 38 H 11.524384 9.870856 8.192028 7.386676 8.451985 39 H 13.684388 12.143343 10.262617 9.484603 10.438848 40 H 12.512085 11.533153 9.161716 8.448411 8.997731 41 H 10.076998 9.081138 6.733434 5.967469 6.559672 42 H 3.750429 3.346270 1.087561 2.180264 2.837983 43 H 4.116536 2.787522 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613578 7.707738 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174693 8.480109 7.460695 26 C 9.050934 10.091712 10.432519 9.805116 8.779323 27 C 10.277074 11.255674 11.504878 10.834532 9.862492 28 C 10.513567 11.392122 11.470910 10.709930 9.815243 29 C 9.562311 10.378023 10.343712 9.514396 8.658689 30 C 8.234581 9.107473 9.142516 8.330757 7.408471 31 C 11.875215 12.706057 12.722809 11.943090 11.099225 32 H 5.078567 5.339399 5.604982 5.492784 5.188211 33 H 4.337890 5.487847 6.402158 6.268402 5.287753 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256433 8.854196 7.743557 38 H 9.098333 10.206114 10.684433 10.143421 9.078604 39 H 11.160899 12.163126 12.472093 11.843002 10.861078 40 H 9.972181 10.691168 10.516781 9.626186 8.858105 41 H 7.563351 8.369372 8.292373 7.409979 6.523693 42 H 4.067385 5.029905 5.122783 4.187291 2.935226 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660913 7.866386 9.922677 10.077829 11.421353 33 H 4.681785 5.301906 6.654017 7.250965 8.699102 34 H 3.901881 4.645473 6.324646 6.650967 8.023769 35 H 6.056905 7.134460 9.251452 8.982968 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563104 13.813043 14.034328 13.027055 11.697839 33 H 9.559099 10.911667 11.471529 10.771610 9.400146 34 H 9.041986 10.324273 10.700811 9.861381 8.512468 35 H 11.271538 12.297727 12.209847 11.065960 9.919758 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342165 9.491174 9.599411 8.570644 7.283318 43 H 7.720258 8.969596 9.325622 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090132 5.274448 3.869532 0.000000 35 H 13.418121 6.260959 7.388659 4.275206 0.000000 36 H 8.652553 6.856885 5.466867 4.527234 5.863934 37 H 6.620013 10.761940 7.267147 7.078664 10.179992 38 H 4.588495 12.564343 9.291086 8.960879 11.552654 39 H 2.677953 14.697661 11.630444 11.140927 13.266499 40 H 2.681273 13.366626 11.397669 10.371538 11.180639 41 H 4.606704 10.950690 8.969345 7.953781 9.056041 42 H 10.923355 4.592461 3.849911 4.529298 6.157826 43 H 10.701587 5.142285 2.792777 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518660 10.425854 8.902712 43 H 3.318123 6.060725 7.688024 9.794591 9.031561 41 42 43 41 H 0.000000 42 H 6.540112 0.000000 43 H 6.661159 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283444564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000042 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2882 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3250 1013. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000180 -0.000000038 -0.000000135 2 9 -0.000000496 0.000000203 0.000000229 3 9 -0.000000317 0.000000131 0.000000060 4 8 -0.000000148 0.000000116 -0.000000148 5 1 -0.000000068 0.000000092 -0.000000058 6 7 -0.000000506 0.000000393 -0.000000357 7 7 -0.000000386 0.000000356 -0.000000219 8 7 -0.000000371 0.000000257 -0.000000239 9 7 0.000000160 -0.000000131 0.000000047 10 7 0.000000765 -0.000000570 0.000000303 11 6 -0.000000453 0.000000418 -0.000000296 12 6 -0.000000212 0.000000313 -0.000000356 13 6 -0.000000197 0.000000215 -0.000000210 14 6 -0.000000131 0.000000066 0.000000021 15 6 -0.000000301 0.000000262 0.000000010 16 6 -0.000000351 0.000000157 0.000000081 17 6 -0.000000473 0.000000108 0.000000152 18 6 -0.000000521 0.000000168 0.000000244 19 6 -0.000000370 0.000000197 0.000000302 20 6 -0.000000339 0.000000131 0.000000107 21 6 -0.000000053 0.000000010 0.000000010 22 6 0.000000091 -0.000000007 -0.000000080 23 6 0.000000301 -0.000000140 -0.000000054 24 6 0.000000281 -0.000000145 -0.000000029 25 6 0.000000408 -0.000000264 0.000000081 26 6 0.000000522 -0.000000319 0.000000038 27 6 0.000000637 -0.000000376 0.000000106 28 6 0.000000589 -0.000000411 0.000000191 29 6 0.000000439 -0.000000379 0.000000221 30 6 0.000000355 -0.000000275 0.000000169 31 6 0.000000702 -0.000000527 0.000000190 32 1 -0.000000602 0.000000480 -0.000000293 33 1 -0.000000217 0.000000300 -0.000000377 34 1 -0.000000296 0.000000160 0.000000025 35 1 -0.000000606 0.000000204 0.000000337 36 1 -0.000000069 0.000000016 0.000000025 37 1 0.000000396 -0.000000192 -0.000000099 38 1 0.000000575 -0.000000318 -0.000000034 39 1 0.000000736 -0.000000451 0.000000065 40 1 0.000000424 -0.000000384 0.000000278 41 1 0.000000248 -0.000000233 0.000000175 42 1 -0.000000221 0.000000208 -0.000000183 43 1 -0.000000103 0.000000200 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000307 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 0.000000019 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 18 19 21 29 DE= 1.00D-11 DEPred=-4.00D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00358 0.00489 0.00623 0.00984 Eigenvalues --- 0.01208 0.01464 0.01472 0.01614 0.01733 Eigenvalues --- 0.01770 0.01792 0.01944 0.02005 0.02012 Eigenvalues --- 0.02018 0.02054 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02130 0.02159 0.02166 0.02206 Eigenvalues --- 0.02230 0.02250 0.02315 0.02419 0.02443 Eigenvalues --- 0.02492 0.03624 0.04565 0.04833 0.05474 Eigenvalues --- 0.06081 0.06281 0.06379 0.07349 0.07637 Eigenvalues --- 0.07961 0.08045 0.09499 0.12830 0.13307 Eigenvalues --- 0.15533 0.15619 0.15754 0.15973 0.15993 Eigenvalues --- 0.16001 0.16003 0.16008 0.16034 0.16128 Eigenvalues --- 0.16362 0.17137 0.19235 0.20047 0.22021 Eigenvalues --- 0.22816 0.22956 0.23052 0.23607 0.23840 Eigenvalues --- 0.23959 0.24369 0.24438 0.24821 0.24975 Eigenvalues --- 0.25026 0.25152 0.25456 0.25539 0.25788 Eigenvalues --- 0.26168 0.27876 0.31283 0.32844 0.33850 Eigenvalues --- 0.34394 0.34672 0.35013 0.35049 0.35310 Eigenvalues --- 0.35380 0.35402 0.35482 0.35574 0.35658 Eigenvalues --- 0.35902 0.36029 0.36439 0.36986 0.38481 Eigenvalues --- 0.39240 0.39559 0.40634 0.41312 0.41927 Eigenvalues --- 0.42825 0.43106 0.44172 0.44411 0.44943 Eigenvalues --- 0.45186 0.45891 0.46035 0.46116 0.48345 Eigenvalues --- 0.48531 0.49521 0.50592 0.50810 0.51103 Eigenvalues --- 0.52283 0.53008 0.54055 0.54846 0.55957 Eigenvalues --- 0.58968 0.65022 1.25735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.79261951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95868972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31517 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78245 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06731 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00001 0.00001 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00001 0.00001 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23100 D49 2.25737 0.00000 0.00000 0.00001 0.00001 2.25738 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08222 0.00000 0.00000 0.00007 0.00007 -3.08215 D80 0.05908 0.00000 0.00000 0.00007 0.00007 0.05915 D81 0.06998 0.00000 0.00000 0.00008 0.00008 0.07006 D82 -3.07190 0.00000 0.00000 0.00008 0.00008 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.824152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322857 7.730767 2 9 0 -0.341224 7.440034 1.383423 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685845 5.923682 5.016325 5 1 0 1.734672 5.741376 4.992845 6 7 0 5.232846 6.059814 1.634857 7 7 0 4.966881 8.136982 2.516463 8 7 0 4.760959 7.180735 3.466590 9 7 0 1.865837 7.708023 8.759968 10 7 0 -0.068935 9.176323 15.990337 11 6 0 5.244872 7.411614 1.444667 12 6 0 4.921523 5.954210 2.915369 13 6 0 4.395556 7.545129 4.819536 14 6 0 2.882904 7.327504 5.122016 15 6 0 1.989007 8.115138 4.089762 16 6 0 1.184002 7.418094 3.178639 17 6 0 0.434399 8.130220 2.248605 18 6 0 0.408400 9.530916 2.237427 19 6 0 1.238096 10.186562 3.120789 20 6 0 2.025782 9.511055 4.009956 21 6 0 2.528750 7.836984 6.469165 22 6 0 2.184878 7.111530 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079029 6.425114 12.174352 27 6 0 0.735786 6.900972 13.432927 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760003 9.173031 12.568953 30 6 0 1.102794 8.687296 11.314401 31 6 0 0.218824 8.776013 14.936418 32 1 0 5.470383 7.872752 0.493105 33 1 0 4.800214 5.041078 3.478770 34 1 0 1.170408 6.336600 3.133234 35 1 0 -0.299850 10.041810 1.588193 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589663 4.602993 9.983520 38 1 0 1.205205 5.356375 12.040314 39 1 0 0.594359 6.212623 14.258603 40 1 0 0.635016 10.238373 12.727909 41 1 0 1.248028 9.369631 10.485566 42 1 0 4.649540 8.594077 4.953666 43 1 0 4.966911 6.935392 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149370 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858601 5.747911 5.698570 4.235572 4.859496 7 N 6.549106 5.472248 3.696690 4.043654 4.724253 8 N 5.320800 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704307 4.779053 4.227428 4.251601 10 N 9.386941 14.712266 11.615456 11.772741 11.661762 11 C 7.299917 5.586505 4.944390 4.638890 5.263152 12 C 5.578366 5.679000 5.051497 3.068094 3.810148 13 C 4.281941 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592293 3.634559 2.379898 2.479230 2.552448 16 C 5.108646 2.355758 3.649524 2.804620 2.531001 17 C 6.400986 1.351476 4.116156 4.195008 3.863695 18 C 7.142343 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901144 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486946 6.657553 4.479448 4.388277 24 C 2.575773 8.617751 6.112433 4.933777 4.880475 25 C 4.013218 9.846914 7.108284 6.396277 6.319815 26 C 4.708112 10.931209 8.470070 7.353274 7.243715 27 C 6.089552 12.109545 9.480970 8.694654 8.577728 28 C 6.799367 12.318284 9.330441 9.185358 9.085956 29 C 6.343519 11.372426 8.115919 8.444485 8.373986 30 C 5.031517 10.112625 6.916206 7.057576 7.002841 31 C 8.226834 13.630193 10.573418 10.612739 10.506258 32 H 8.350509 5.895311 5.523905 5.657918 6.224625 33 H 5.003925 6.048128 5.638172 2.759278 3.490041 34 H 4.814410 2.562116 4.546632 2.452159 2.032447 35 H 8.132363 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259525 7.725529 5.255365 5.120916 38 H 4.417921 10.968245 8.861048 7.200733 7.077809 39 H 6.775662 12.967348 10.509120 9.480374 9.347548 40 H 7.177182 11.725234 8.239678 9.071438 9.014623 41 H 4.982830 9.439178 5.971172 6.622272 6.600836 42 H 4.952354 6.243892 2.357836 3.315273 4.078711 43 H 3.905421 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984399 6.056369 0.000000 10 N 15.617340 14.421684 13.570353 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063458 15.586124 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139986 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368008 2.990848 4.689534 12.123733 16 C 4.541071 3.907103 3.596370 5.630292 12.992337 17 C 5.261973 4.540395 4.593924 6.680203 13.790681 18 C 5.973852 4.775003 5.096956 6.927524 13.765759 19 C 5.932627 4.297653 4.643828 6.191732 12.975137 20 C 5.276117 3.573326 3.634121 5.083219 12.166734 21 C 5.817301 4.653851 3.798536 2.388276 9.959645 22 C 6.780672 5.884901 4.870825 1.342919 8.929898 23 C 8.508016 8.028260 6.846626 2.313014 7.792825 24 C 8.913044 8.074822 7.030635 1.348711 6.881004 25 C 10.336075 9.381710 8.394087 2.446095 5.404887 26 C 11.334398 10.550863 9.484339 3.731346 4.842387 27 C 12.654072 11.772811 10.752123 4.874925 3.516411 28 C 13.066957 11.959720 11.055560 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845252 31 C 14.472376 13.311938 12.439166 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048066 34 H 4.338795 4.246762 3.703478 5.833057 13.225169 35 H 6.816831 5.677016 6.109494 7.846726 14.429974 36 H 6.332069 4.818019 4.218407 2.561478 9.747519 37 H 9.224710 8.924776 7.692349 3.348816 7.729693 38 H 11.179904 10.610642 9.459409 4.089909 5.640755 39 H 13.449828 12.676749 11.608847 5.838482 3.496052 40 H 12.714408 11.289576 10.589834 4.864375 3.502419 41 H 10.255179 8.880084 8.148495 2.473928 5.663414 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995448 3.238786 2.082301 4.548013 11.828928 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371369 3.303210 1.557874 0.000000 15 C 4.253485 3.827331 2.578557 1.576378 0.000000 16 C 4.415582 4.022603 3.608707 2.582865 1.401446 17 C 4.929844 5.031290 4.758444 3.859537 2.409750 18 C 5.339604 5.798337 5.148597 4.393068 2.816716 19 C 5.154025 5.614502 4.453365 3.858046 2.406984 20 C 4.620704 4.715356 3.183726 2.596003 1.398680 21 C 5.727463 4.679707 2.508269 1.483173 2.455656 22 C 6.880411 5.547351 3.578453 2.583333 3.656010 23 C 8.879305 7.212594 5.659003 4.772694 5.908839 24 C 9.078186 7.636930 5.700294 4.821926 5.817311 25 C 10.441165 9.063228 7.018709 6.190330 7.090914 26 C 11.552210 10.035700 8.145372 7.335101 8.309321 27 C 12.818385 11.359392 9.380797 8.594375 9.504708 28 C 13.087447 11.803319 9.640250 8.875935 9.654966 29 C 12.122969 10.994123 8.713253 7.960499 8.632860 30 C 10.779417 9.622692 7.370895 6.585093 7.301243 31 C 14.462022 13.213007 11.014148 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330963 5.011454 33 H 3.155112 1.079790 2.869089 3.406476 4.210230 34 H 4.539622 3.776844 3.834806 2.805314 2.179048 35 H 6.138605 6.762589 6.222687 5.475882 3.899844 36 H 6.016495 5.296078 2.919233 2.195637 2.687923 37 H 9.703654 7.930059 6.572361 5.720983 6.872482 38 H 11.524351 9.870818 8.191985 7.386668 8.452005 39 H 13.684363 12.143314 10.262585 9.484598 10.438866 40 H 12.512110 11.533175 9.161745 8.448417 8.997721 41 H 10.077026 9.081164 6.733471 5.967476 6.559657 42 H 3.750429 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787522 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721703 6.145326 5.514919 4.320934 23 C 6.514693 7.713451 8.313161 7.841739 6.714590 24 C 6.613585 7.707747 8.078418 7.443884 6.350736 25 C 7.919949 8.925718 9.174705 8.480118 7.460701 26 C 9.050960 10.091748 10.432555 9.805141 8.779335 27 C 10.277098 11.255707 11.504912 10.834556 9.862505 28 C 10.513574 11.392132 11.470922 10.709940 9.815249 29 C 9.562300 10.378009 10.343700 9.514391 8.658689 30 C 8.234568 9.107456 9.142502 8.330750 7.408469 31 C 11.875221 12.706066 12.722821 11.943101 11.099232 32 H 5.078569 5.339401 5.604983 5.492785 5.188213 33 H 4.337888 5.487845 6.402156 6.268400 5.287752 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375348 8.579328 9.256444 8.854203 7.743561 38 H 9.098375 10.206171 10.684488 10.143457 9.078621 39 H 11.160934 12.163174 12.472141 11.843035 10.861095 40 H 9.972157 10.691135 10.516751 9.626169 8.858099 41 H 7.563318 8.369329 8.292333 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660913 7.866385 9.922673 10.077826 11.421351 33 H 4.681783 5.301902 6.654009 7.250958 8.699095 34 H 3.901882 4.645476 6.324653 6.650974 8.023775 35 H 6.056907 7.134466 9.251466 8.982980 10.017467 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723822 2.752498 2.168449 39 H 8.188758 6.904824 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637704 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908307 6.136943 5.939006 7.130771 43 H 2.765978 3.475559 5.226282 5.387276 6.700582 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563087 13.813028 14.034328 13.027068 11.697853 33 H 9.559075 10.911646 11.471523 10.771619 9.400156 34 H 9.042013 10.324296 10.700816 9.861368 8.512452 35 H 11.271582 12.297769 12.209862 11.065946 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342137 9.491150 9.599409 8.570664 7.283340 43 H 7.720220 8.969564 9.325616 8.504998 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892500 4.169136 0.000000 34 H 12.090136 5.274450 3.869530 0.000000 35 H 13.418136 6.260959 7.388657 4.275206 0.000000 36 H 8.652555 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761936 7.267140 7.078671 10.180005 38 H 4.588496 12.564312 9.291046 8.960922 11.552719 39 H 2.677953 14.697638 11.630414 11.140962 13.266558 40 H 2.681273 13.366651 11.397689 10.371512 11.180603 41 H 4.606704 10.950717 8.969369 7.953747 9.055992 42 H 10.923355 4.592461 3.849911 4.529297 6.157825 43 H 10.701582 5.142284 2.792778 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223915 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805165 4.304103 4.962841 2.481652 42 H 2.702926 7.112737 8.518611 10.425817 8.902750 43 H 3.318124 6.060715 7.687959 9.794542 9.031600 41 42 43 41 H 0.000000 42 H 6.540159 0.000000 43 H 6.661209 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282109384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000063 0.000037 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3214 1095. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000059 -0.000000097 2 9 -0.000000497 0.000000196 0.000000224 3 9 -0.000000305 0.000000132 0.000000072 4 8 -0.000000113 0.000000110 -0.000000158 5 1 -0.000000100 0.000000084 -0.000000053 6 7 -0.000000439 0.000000404 -0.000000362 7 7 -0.000000381 0.000000379 -0.000000226 8 7 -0.000000333 0.000000276 -0.000000278 9 7 0.000000143 -0.000000121 0.000000059 10 7 0.000000772 -0.000000574 0.000000286 11 6 -0.000000511 0.000000396 -0.000000276 12 6 -0.000000266 0.000000307 -0.000000364 13 6 -0.000000224 0.000000207 -0.000000221 14 6 -0.000000106 0.000000114 -0.000000099 15 6 -0.000000273 0.000000129 0.000000066 16 6 -0.000000321 0.000000151 0.000000090 17 6 -0.000000462 0.000000162 0.000000166 18 6 -0.000000511 0.000000193 0.000000276 19 6 -0.000000461 0.000000202 0.000000207 20 6 -0.000000315 0.000000159 0.000000129 21 6 -0.000000061 0.000000081 -0.000000047 22 6 0.000000061 -0.000000069 0.000000034 23 6 0.000000310 -0.000000110 -0.000000076 24 6 0.000000326 -0.000000208 0.000000015 25 6 0.000000379 -0.000000273 0.000000052 26 6 0.000000544 -0.000000325 -0.000000005 27 6 0.000000615 -0.000000466 0.000000077 28 6 0.000000590 -0.000000425 0.000000174 29 6 0.000000482 -0.000000320 0.000000174 30 6 0.000000366 -0.000000301 0.000000140 31 6 0.000000672 -0.000000481 0.000000314 32 1 -0.000000604 0.000000472 -0.000000281 33 1 -0.000000215 0.000000290 -0.000000374 34 1 -0.000000301 0.000000151 0.000000027 35 1 -0.000000584 0.000000186 0.000000360 36 1 -0.000000082 0.000000050 0.000000041 37 1 0.000000406 -0.000000158 -0.000000133 38 1 0.000000544 -0.000000295 -0.000000025 39 1 0.000000722 -0.000000458 0.000000078 40 1 0.000000432 -0.000000358 0.000000289 41 1 0.000000267 -0.000000224 0.000000189 42 1 -0.000000223 0.000000208 -0.000000182 43 1 -0.000000095 0.000000188 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 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 18 19 21 30 DE= 1.64D-11 DEPred=-8.82D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00368 0.00483 0.00612 0.00978 Eigenvalues --- 0.01209 0.01464 0.01473 0.01614 0.01733 Eigenvalues --- 0.01771 0.01793 0.01945 0.02002 0.02011 Eigenvalues --- 0.02018 0.02052 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02206 Eigenvalues --- 0.02228 0.02249 0.02316 0.02418 0.02442 Eigenvalues --- 0.02491 0.03621 0.04567 0.04824 0.05459 Eigenvalues --- 0.05929 0.06283 0.06368 0.07230 0.07636 Eigenvalues --- 0.07961 0.08036 0.09497 0.12831 0.13308 Eigenvalues --- 0.15517 0.15615 0.15750 0.15973 0.15993 Eigenvalues --- 0.16001 0.16003 0.16007 0.16035 0.16131 Eigenvalues --- 0.16364 0.17143 0.19207 0.20039 0.22019 Eigenvalues --- 0.22806 0.22948 0.23037 0.23607 0.23841 Eigenvalues --- 0.23962 0.24371 0.24442 0.24819 0.24973 Eigenvalues --- 0.25021 0.25151 0.25454 0.25539 0.25788 Eigenvalues --- 0.26160 0.27879 0.31280 0.32838 0.33854 Eigenvalues --- 0.34386 0.34684 0.35012 0.35053 0.35311 Eigenvalues --- 0.35381 0.35403 0.35483 0.35574 0.35662 Eigenvalues --- 0.35903 0.36027 0.36436 0.36982 0.38469 Eigenvalues --- 0.39236 0.39584 0.40612 0.41327 0.41928 Eigenvalues --- 0.42817 0.43110 0.44182 0.44401 0.44950 Eigenvalues --- 0.45181 0.45899 0.46042 0.46117 0.48330 Eigenvalues --- 0.48523 0.49521 0.50587 0.50827 0.51104 Eigenvalues --- 0.52275 0.53012 0.54068 0.54844 0.56015 Eigenvalues --- 0.58957 0.65008 1.25742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.11393299D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17274793D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00006 -0.00006 -3.08221 D80 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05909 D81 0.07006 -0.00000 0.00000 -0.00007 -0.00007 0.06999 D82 -3.07183 -0.00000 0.00000 -0.00007 -0.00007 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.867122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322857 7.730770 2 9 0 -0.341230 7.440000 1.383433 3 9 0 2.915610 10.185427 4.810311 4 8 0 2.685864 5.923681 5.016328 5 1 0 1.734693 5.741367 4.992849 6 7 0 5.232853 6.059833 1.634853 7 7 0 4.966873 8.136999 2.516457 8 7 0 4.760962 7.180751 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244867 7.411632 1.444661 12 6 0 4.921535 5.954227 2.915366 13 6 0 4.395560 7.545144 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418077 3.178644 17 6 0 0.434390 8.130194 2.248612 18 6 0 0.408378 9.530890 2.237433 19 6 0 1.238071 10.186545 3.120791 20 6 0 2.025766 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078955 6.425109 12.174334 27 6 0 0.735712 6.900969 13.432909 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760074 9.173038 12.568968 30 6 0 1.102865 8.687302 11.314416 31 6 0 0.218823 8.776018 14.936415 32 1 0 5.470371 7.872771 0.493098 33 1 0 4.800235 5.041095 3.478768 34 1 0 1.170418 6.336583 3.133241 35 1 0 -0.299880 10.041777 1.588200 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589685 4.602991 9.983523 38 1 0 1.205068 5.356364 12.040284 39 1 0 0.594226 6.212615 14.258571 40 1 0 0.635143 10.238385 12.727935 41 1 0 1.248153 9.369640 10.485593 42 1 0 4.649535 8.594094 4.953661 43 1 0 4.966923 6.935412 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472249 3.696688 4.043654 4.724252 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615451 11.772741 11.661763 11 C 7.299921 5.586505 4.944389 4.638890 5.263150 12 C 5.578371 5.679000 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931170 8.470073 7.353274 7.243702 27 C 6.089553 12.109510 9.480971 8.694654 8.577718 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115912 8.444486 8.373996 30 C 5.031517 10.112645 6.916199 7.057577 7.002853 31 C 8.226835 13.630184 10.573414 10.612740 10.506259 32 H 8.350513 5.895311 5.523903 5.657919 6.224623 33 H 5.003931 6.048127 5.638171 2.759278 3.490040 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417922 10.968183 8.861056 7.200733 7.077787 39 H 6.775663 12.967295 10.509124 9.480374 9.347531 40 H 7.177183 11.725271 8.239667 9.071439 9.014640 41 H 4.982830 9.439225 5.971160 6.622273 6.600858 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368008 2.990848 4.689531 12.123729 16 C 4.541070 3.907103 3.596370 5.630288 12.992332 17 C 5.261972 4.540396 4.593924 6.680197 13.790673 18 C 5.973852 4.775004 5.096957 6.927518 13.765749 19 C 5.932627 4.297654 4.643828 6.191728 12.975128 20 C 5.276117 3.573326 3.634120 5.083216 12.166728 21 C 5.817301 4.653851 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792827 24 C 8.913049 8.074825 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334415 10.550880 9.484358 3.731347 4.842387 27 C 12.654087 11.772826 10.752140 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946392 10.140496 4.228176 3.520372 30 C 10.846859 9.624837 8.788618 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246762 3.703478 5.833054 13.225165 35 H 6.816831 5.677017 6.109495 7.846719 14.429962 36 H 6.332068 4.818018 4.218406 2.561478 9.747516 37 H 9.224714 8.924779 7.692354 3.348816 7.729697 38 H 11.179934 10.610673 9.459443 4.089913 5.640755 39 H 13.449850 12.676772 11.608873 5.838483 3.496053 40 H 12.714390 11.289553 10.589811 4.864372 3.502419 41 H 10.255158 8.880057 8.148468 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995448 3.238786 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371369 3.303210 1.557874 0.000000 15 C 4.253484 3.827330 2.578557 1.576378 0.000000 16 C 4.415582 4.022602 3.608707 2.582865 1.401446 17 C 4.929844 5.031289 4.758444 3.859536 2.409750 18 C 5.339604 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614502 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879309 7.212600 5.659009 4.772694 5.908835 24 C 9.078189 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552227 10.035719 8.145394 7.335104 8.309310 27 C 12.818399 11.359408 9.380815 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122958 10.994114 8.713239 7.960496 8.632863 30 C 10.779406 9.622681 7.370880 6.585090 7.301247 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330962 5.011453 33 H 3.155112 1.079790 2.869089 3.406476 4.210229 34 H 4.539622 3.776844 3.834806 2.805314 2.179048 35 H 6.138606 6.762589 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930064 6.572365 5.720983 6.872478 38 H 11.524379 9.870851 8.192023 7.386675 8.451988 39 H 13.684385 12.143339 10.262613 9.484602 10.438850 40 H 12.512089 11.533156 9.161720 8.448412 8.997730 41 H 10.077002 9.081141 6.733438 5.967470 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116536 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050937 10.091717 10.432524 9.805120 8.779324 27 C 10.277077 11.255678 11.504882 10.834535 9.862494 28 C 10.513568 11.392123 11.470912 10.709931 9.815244 29 C 9.562310 10.378022 10.343711 9.514396 8.658690 30 C 8.234580 9.107471 9.142515 8.330757 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078569 5.339401 5.604983 5.492785 5.188212 33 H 4.337887 5.487844 6.402155 6.268399 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743557 38 H 9.098338 10.206122 10.684441 10.143426 9.078607 39 H 11.160903 12.163132 12.472099 11.843007 10.861081 40 H 9.972178 10.691164 10.516777 9.626185 8.858104 41 H 7.563347 8.369367 8.292369 7.409977 6.523692 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643207 5.717480 4.241361 32 H 6.660913 7.866386 9.922676 10.077829 11.421353 33 H 4.681784 5.301904 6.654015 7.250964 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563102 13.813041 14.034328 13.027057 11.697841 33 H 9.559095 10.911664 11.471528 10.771610 9.400147 34 H 9.041990 10.324275 10.700812 9.861379 8.512466 35 H 11.271544 12.297733 12.209850 11.065959 9.919757 36 H 6.275000 7.346106 7.333726 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342162 9.491171 9.599411 8.570646 7.283321 43 H 7.720253 8.969592 9.325621 8.504981 7.178288 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274450 3.869529 0.000000 35 H 13.418124 6.260961 7.388656 4.275206 0.000000 36 H 8.652553 6.856886 5.466867 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078664 10.179994 38 H 4.588495 12.564339 9.291080 8.960884 11.552662 39 H 2.677953 14.697658 11.630440 11.140931 13.266507 40 H 2.681273 13.366630 11.397671 10.371535 11.180636 41 H 4.606704 10.950694 8.969347 7.953777 9.056035 42 H 10.923356 4.592461 3.849911 4.529297 6.157825 43 H 10.701586 5.142284 2.792778 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340395 4.963044 4.307127 0.000000 41 H 4.117522 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518654 10.425849 8.902717 43 H 3.318123 6.060723 7.688016 9.794585 9.031565 41 42 43 41 H 0.000000 42 H 6.540118 0.000000 43 H 6.661165 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283241165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3214 1095. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000176 -0.000000061 -0.000000105 2 9 -0.000000478 0.000000220 0.000000251 3 9 -0.000000245 0.000000191 0.000000115 4 8 -0.000000110 0.000000137 -0.000000146 5 1 -0.000000107 0.000000080 -0.000000058 6 7 -0.000000502 0.000000410 -0.000000376 7 7 -0.000000400 0.000000342 -0.000000227 8 7 -0.000000367 0.000000280 -0.000000217 9 7 0.000000162 -0.000000117 0.000000067 10 7 0.000000770 -0.000000579 0.000000282 11 6 -0.000000448 0.000000406 -0.000000294 12 6 -0.000000213 0.000000324 -0.000000358 13 6 -0.000000210 0.000000194 -0.000000221 14 6 -0.000000113 0.000000099 -0.000000053 15 6 -0.000000296 0.000000140 0.000000035 16 6 -0.000000367 0.000000174 0.000000061 17 6 -0.000000450 0.000000197 0.000000169 18 6 -0.000000501 0.000000151 0.000000275 19 6 -0.000000471 0.000000157 0.000000187 20 6 -0.000000399 0.000000119 0.000000075 21 6 -0.000000042 -0.000000001 -0.000000024 22 6 0.000000077 -0.000000017 -0.000000037 23 6 0.000000301 -0.000000136 -0.000000060 24 6 0.000000272 -0.000000174 -0.000000042 25 6 0.000000412 -0.000000275 0.000000092 26 6 0.000000527 -0.000000307 0.000000010 27 6 0.000000648 -0.000000435 0.000000088 28 6 0.000000595 -0.000000431 0.000000178 29 6 0.000000443 -0.000000340 0.000000181 30 6 0.000000365 -0.000000302 0.000000143 31 6 0.000000673 -0.000000484 0.000000295 32 1 -0.000000602 0.000000479 -0.000000291 33 1 -0.000000218 0.000000282 -0.000000368 34 1 -0.000000292 0.000000169 0.000000029 35 1 -0.000000574 0.000000182 0.000000369 36 1 -0.000000074 0.000000050 0.000000032 37 1 0.000000399 -0.000000182 -0.000000108 38 1 0.000000573 -0.000000312 -0.000000027 39 1 0.000000731 -0.000000451 0.000000082 40 1 0.000000420 -0.000000363 0.000000290 41 1 0.000000247 -0.000000225 0.000000175 42 1 -0.000000213 0.000000220 -0.000000174 43 1 -0.000000099 0.000000187 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 0.000000017 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 18 19 21 31 DE= -3.18D-11 DEPred=-6.87D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00356 0.00489 0.00615 0.00977 Eigenvalues --- 0.01207 0.01464 0.01472 0.01614 0.01734 Eigenvalues --- 0.01770 0.01795 0.01944 0.02003 0.02011 Eigenvalues --- 0.02018 0.02048 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02207 Eigenvalues --- 0.02231 0.02250 0.02317 0.02419 0.02442 Eigenvalues --- 0.02494 0.03622 0.04566 0.04834 0.05474 Eigenvalues --- 0.06102 0.06279 0.06379 0.07349 0.07654 Eigenvalues --- 0.07961 0.08062 0.09502 0.12833 0.13306 Eigenvalues --- 0.15506 0.15624 0.15747 0.15973 0.15993 Eigenvalues --- 0.16002 0.16003 0.16008 0.16038 0.16133 Eigenvalues --- 0.16361 0.17148 0.19238 0.20027 0.22017 Eigenvalues --- 0.22814 0.22944 0.23030 0.23607 0.23840 Eigenvalues --- 0.23967 0.24372 0.24453 0.24812 0.24971 Eigenvalues --- 0.25023 0.25153 0.25442 0.25537 0.25789 Eigenvalues --- 0.26165 0.27875 0.31273 0.32826 0.33842 Eigenvalues --- 0.34379 0.34686 0.35012 0.35054 0.35310 Eigenvalues --- 0.35381 0.35403 0.35481 0.35574 0.35663 Eigenvalues --- 0.35906 0.36023 0.36436 0.36934 0.38484 Eigenvalues --- 0.39245 0.39591 0.40583 0.41345 0.41930 Eigenvalues --- 0.42801 0.43108 0.44184 0.44425 0.44957 Eigenvalues --- 0.45193 0.45905 0.46047 0.46117 0.48326 Eigenvalues --- 0.48520 0.49539 0.50589 0.50840 0.51093 Eigenvalues --- 0.52268 0.53015 0.54063 0.54847 0.56036 Eigenvalues --- 0.58946 0.65005 1.25743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.57805976D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93186082D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 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0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 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0.00007 0.07007 D82 -3.07189 0.00000 0.00000 0.00007 0.00007 -3.07182 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.762498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177162 5.322857 7.730767 2 9 0 -0.341224 7.440036 1.383422 3 9 0 2.915631 10.185426 4.810315 4 8 0 2.685844 5.923682 5.016325 5 1 0 1.734671 5.741377 4.992845 6 7 0 5.232845 6.059813 1.634857 7 7 0 4.966883 8.136981 2.516463 8 7 0 4.760959 7.180733 3.466590 9 7 0 1.865837 7.708023 8.759968 10 7 0 -0.068935 9.176323 15.990338 11 6 0 5.244874 7.411613 1.444668 12 6 0 4.921521 5.954209 2.915369 13 6 0 4.395556 7.545128 4.819537 14 6 0 2.882903 7.327504 5.122016 15 6 0 1.989007 8.115139 4.089762 16 6 0 1.184002 7.418095 3.178638 17 6 0 0.434400 8.130221 2.248604 18 6 0 0.408402 9.530917 2.237427 19 6 0 1.238098 10.186563 3.120789 20 6 0 2.025783 9.511056 4.009956 21 6 0 2.528750 7.836984 6.469165 22 6 0 2.184877 7.111530 7.599864 23 6 0 1.744774 5.481120 9.373386 24 6 0 1.628069 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079034 6.425115 12.174353 27 6 0 0.735792 6.900972 13.432928 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.759997 9.173030 12.568952 30 6 0 1.102788 8.687296 11.314400 31 6 0 0.218824 8.776013 14.936418 32 1 0 5.470386 7.872751 0.493106 33 1 0 4.800210 5.041077 3.478769 34 1 0 1.170407 6.336601 3.133233 35 1 0 -0.299848 10.041812 1.588192 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589661 4.602993 9.983519 38 1 0 1.205216 5.356376 12.040316 39 1 0 0.594369 6.212623 14.258605 40 1 0 0.635006 10.238372 12.727906 41 1 0 1.248017 9.369630 10.485564 42 1 0 4.649540 8.594075 4.953666 43 1 0 4.966911 6.935390 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149371 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858601 5.747911 5.698570 4.235572 4.859496 7 N 6.549107 5.472249 3.696691 4.043654 4.724254 8 N 5.320800 5.517164 3.773461 2.878881 3.682339 9 N 2.616333 7.704308 4.779053 4.227428 4.251602 10 N 9.386941 14.712267 11.615456 11.772741 11.661762 11 C 7.299918 5.586506 4.944391 4.638891 5.263152 12 C 5.578366 5.678999 5.051497 3.068094 3.810147 13 C 4.281941 5.852778 3.026787 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592293 3.634559 2.379898 2.479230 2.552448 16 C 5.108646 2.355758 3.649524 2.804620 2.531001 17 C 6.400986 1.351476 4.116156 4.195009 3.863695 18 C 7.142344 2.379716 3.651621 5.091283 4.869490 19 C 6.766785 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718129 4.214786 2.887321 2.979354 23 C 1.705932 8.486946 6.657553 4.479448 4.388277 24 C 2.575772 8.617752 6.112433 4.933777 4.880475 25 C 4.013218 9.846914 7.108284 6.396277 6.319816 26 C 4.708112 10.931212 8.470070 7.353274 7.243716 27 C 6.089552 12.109548 9.480970 8.694654 8.577729 28 C 6.799367 12.318285 9.330441 9.185358 9.085956 29 C 6.343519 11.372425 8.115919 8.444485 8.373986 30 C 5.031516 10.112624 6.916206 7.057576 7.002841 31 C 8.226834 13.630194 10.573418 10.612739 10.506258 32 H 8.350510 5.895313 5.523906 5.657919 6.224626 33 H 5.003924 6.048126 5.638172 2.759277 3.490039 34 H 4.814410 2.562116 4.546632 2.452159 2.032447 35 H 8.132364 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259525 7.725529 5.255365 5.120916 38 H 4.417921 10.968250 8.861048 7.200733 7.077811 39 H 6.775662 12.967352 10.509120 9.480375 9.347549 40 H 7.177182 11.725231 8.239679 9.071438 9.014622 41 H 4.982830 9.439174 5.971173 6.622272 6.600834 42 H 4.952354 6.243891 2.357836 3.315273 4.078711 43 H 3.905421 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984400 6.056369 0.000000 10 N 15.617340 14.421684 13.570353 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139986 14 C 4.391986 3.433239 2.507802 3.796565 11.412795 15 C 4.557785 3.368010 2.990848 4.689534 12.123734 16 C 4.541070 3.907104 3.596370 5.630293 12.992338 17 C 5.261972 4.540397 4.593924 6.680203 13.790682 18 C 5.973852 4.775005 5.096956 6.927525 13.765760 19 C 5.932627 4.297655 4.643828 6.191733 12.975138 20 C 5.276117 3.573328 3.634121 5.083220 12.166735 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780672 5.884902 4.870825 1.342919 8.929899 23 C 8.508016 8.028260 6.846626 2.313014 7.792825 24 C 8.913044 8.074822 7.030635 1.348711 6.881004 25 C 10.336075 9.381710 8.394087 2.446095 5.404887 26 C 11.334397 10.550862 9.484337 3.731345 4.842388 27 C 12.654071 11.772810 10.752122 4.874925 3.516411 28 C 13.066957 11.959720 11.055560 5.079744 2.596641 29 C 12.216911 10.946407 10.140509 4.228178 3.520372 30 C 10.846870 9.624851 8.788632 2.840131 4.845253 31 C 14.472376 13.311939 12.439166 6.480879 1.163528 32 H 2.155636 2.101739 3.134292 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048066 34 H 4.338795 4.246763 3.703478 5.833057 13.225170 35 H 6.816830 5.677017 6.109494 7.846727 14.429975 36 H 6.332069 4.818020 4.218407 2.561478 9.747519 37 H 9.224710 8.924776 7.692349 3.348815 7.729693 38 H 11.179902 10.610640 9.459406 4.089909 5.640755 39 H 13.449826 12.676747 11.608845 5.838482 3.496052 40 H 12.714410 11.289578 10.589836 4.864376 3.502419 41 H 10.255181 8.880087 8.148498 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995448 3.238785 2.082301 4.548013 11.828928 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415583 4.022602 3.608707 2.582865 1.401446 17 C 4.929845 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620705 4.715356 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583334 3.656010 23 C 8.879305 7.212594 5.659003 4.772694 5.908839 24 C 9.078186 7.636929 5.700294 4.821926 5.817311 25 C 10.441165 9.063228 7.018709 6.190330 7.090915 26 C 11.552209 10.035698 8.145371 7.335100 8.309322 27 C 12.818384 11.359390 9.380796 8.594375 9.504709 28 C 13.087447 11.803319 9.640250 8.875936 9.654966 29 C 12.122971 10.994124 8.713254 7.960499 8.632859 30 C 10.779418 9.622693 7.370897 6.585094 7.301242 31 C 14.462023 13.213008 11.014148 10.272195 11.010007 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869089 3.406475 4.210229 34 H 4.539623 3.776843 3.834806 2.805314 2.179048 35 H 6.138606 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296078 2.919233 2.195637 2.687923 37 H 9.703655 7.930058 6.572360 5.720983 6.872483 38 H 11.524349 9.870816 8.191982 7.386667 8.452006 39 H 13.684362 12.143312 10.262583 9.484598 10.438867 40 H 12.512112 11.533177 9.161747 8.448418 8.997721 41 H 10.077028 9.081166 6.733474 5.967476 6.559656 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289281 3.017151 22 C 4.543454 5.721703 6.145326 5.514919 4.320935 23 C 6.514694 7.713451 8.313162 7.841740 6.714590 24 C 6.613586 7.707748 8.078419 7.443885 6.350736 25 C 7.919949 8.925719 9.174705 8.480119 7.460701 26 C 9.050962 10.091751 10.432558 9.805143 8.779336 27 C 10.277100 11.255709 11.504914 10.834558 9.862506 28 C 10.513574 11.392133 11.470923 10.709941 9.815250 29 C 9.562300 10.378008 10.343699 9.514390 8.658689 30 C 8.234567 9.107455 9.142500 8.330749 7.408468 31 C 11.875222 12.706067 12.722822 11.943102 11.099233 32 H 5.078571 5.339403 5.604985 5.492786 5.188214 33 H 4.337886 5.487842 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375349 8.579329 9.256444 8.854204 7.743561 38 H 9.098378 10.206175 10.684491 10.143459 9.078623 39 H 11.160936 12.163178 12.472145 11.843038 10.861096 40 H 9.972155 10.691133 10.516749 9.626168 8.858099 41 H 7.563316 8.369326 8.292330 7.409952 6.523681 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490063 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177528 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866386 9.922673 10.077826 11.421351 33 H 4.681783 5.301901 6.654008 7.250957 8.699094 34 H 3.901882 4.645476 6.324654 6.650974 8.023776 35 H 6.056907 7.134466 9.251466 8.982981 10.017468 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723822 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485615 3.782062 4.074827 2.676650 2.150441 42 H 2.714346 3.908307 6.136943 5.939006 7.130770 43 H 2.765978 3.475559 5.226282 5.387276 6.700582 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563087 13.813028 14.034328 13.027070 11.697854 33 H 9.559073 10.911645 11.471523 10.771619 9.400157 34 H 9.042015 10.324298 10.700817 9.861367 8.512451 35 H 11.271584 12.297772 12.209864 11.065945 9.919739 36 H 6.274996 7.346103 7.333729 6.231873 4.931448 37 H 2.894930 4.231811 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342135 9.491149 9.599409 8.570666 7.283342 43 H 7.720217 8.969561 9.325616 8.505000 7.178310 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892500 4.169136 0.000000 34 H 12.090137 5.274452 3.869527 0.000000 35 H 13.418137 6.260961 7.388655 4.275206 0.000000 36 H 8.652556 6.856888 5.466867 4.527233 5.863934 37 H 6.620008 10.761937 7.267139 7.078672 10.180006 38 H 4.588496 12.564310 9.291043 8.960925 11.552724 39 H 2.677953 14.697637 11.630412 11.140965 13.266562 40 H 2.681273 13.366653 11.397690 10.371510 11.180600 41 H 4.606705 10.950719 8.969371 7.953744 9.055989 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701582 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633927 2.223915 0.000000 39 H 8.348835 4.675241 2.455015 0.000000 40 H 6.550282 6.340389 4.963044 4.307127 0.000000 41 H 4.117536 4.805164 4.304103 4.962841 2.481652 42 H 2.702926 7.112737 8.518608 10.425815 8.902753 43 H 3.318124 6.060715 7.687954 9.794539 9.031602 41 42 43 41 H 0.000000 42 H 6.540163 0.000000 43 H 6.661213 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281513370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000059 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2385 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000040 -0.000000146 2 9 -0.000000510 0.000000184 0.000000206 3 9 -0.000000338 0.000000101 0.000000043 4 8 -0.000000124 0.000000114 -0.000000160 5 1 -0.000000090 0.000000087 -0.000000053 6 7 -0.000000437 0.000000392 -0.000000359 7 7 -0.000000393 0.000000374 -0.000000218 8 7 -0.000000317 0.000000275 -0.000000310 9 7 0.000000159 -0.000000104 -0.000000016 10 7 0.000000767 -0.000000567 0.000000304 11 6 -0.000000513 0.000000411 -0.000000265 12 6 -0.000000275 0.000000311 -0.000000335 13 6 -0.000000218 0.000000215 -0.000000207 14 6 -0.000000128 0.000000121 -0.000000064 15 6 -0.000000286 0.000000179 0.000000051 16 6 -0.000000308 0.000000158 0.000000105 17 6 -0.000000454 0.000000135 0.000000185 18 6 -0.000000504 0.000000215 0.000000268 19 6 -0.000000416 0.000000167 0.000000266 20 6 -0.000000304 0.000000162 0.000000128 21 6 -0.000000069 0.000000083 -0.000000033 22 6 0.000000074 -0.000000034 -0.000000005 23 6 0.000000315 -0.000000145 -0.000000080 24 6 0.000000323 -0.000000183 0.000000051 25 6 0.000000375 -0.000000249 0.000000059 26 6 0.000000529 -0.000000325 0.000000053 27 6 0.000000600 -0.000000365 0.000000106 28 6 0.000000585 -0.000000414 0.000000188 29 6 0.000000469 -0.000000379 0.000000251 30 6 0.000000354 -0.000000263 0.000000177 31 6 0.000000714 -0.000000540 0.000000160 32 1 -0.000000603 0.000000473 -0.000000285 33 1 -0.000000212 0.000000296 -0.000000383 34 1 -0.000000301 0.000000153 0.000000026 35 1 -0.000000600 0.000000193 0.000000348 36 1 -0.000000080 0.000000013 0.000000042 37 1 0.000000397 -0.000000199 -0.000000103 38 1 0.000000548 -0.000000320 -0.000000035 39 1 0.000000727 -0.000000453 0.000000056 40 1 0.000000437 -0.000000386 0.000000276 41 1 0.000000267 -0.000000227 0.000000182 42 1 -0.000000225 0.000000190 -0.000000184 43 1 -0.000000100 0.000000191 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000017 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 18 19 21 32 DE= 2.00D-11 DEPred=-7.76D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00366 0.00482 0.00607 0.00973 Eigenvalues --- 0.01208 0.01464 0.01472 0.01614 0.01734 Eigenvalues --- 0.01771 0.01795 0.01945 0.02001 0.02011 Eigenvalues --- 0.02018 0.02047 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02207 Eigenvalues --- 0.02228 0.02250 0.02317 0.02418 0.02442 Eigenvalues --- 0.02493 0.03617 0.04569 0.04825 0.05461 Eigenvalues --- 0.05951 0.06281 0.06363 0.07233 0.07646 Eigenvalues --- 0.07961 0.08049 0.09499 0.12832 0.13300 Eigenvalues --- 0.15496 0.15617 0.15744 0.15973 0.15993 Eigenvalues --- 0.16002 0.16003 0.16007 0.16039 0.16135 Eigenvalues --- 0.16362 0.17146 0.19212 0.20026 0.22015 Eigenvalues --- 0.22806 0.22938 0.23023 0.23608 0.23840 Eigenvalues --- 0.23967 0.24370 0.24459 0.24813 0.24970 Eigenvalues --- 0.25019 0.25150 0.25450 0.25538 0.25789 Eigenvalues --- 0.26161 0.27876 0.31271 0.32828 0.33852 Eigenvalues --- 0.34374 0.34686 0.35012 0.35056 0.35311 Eigenvalues --- 0.35381 0.35404 0.35482 0.35575 0.35664 Eigenvalues --- 0.35905 0.36022 0.36434 0.36940 0.38474 Eigenvalues --- 0.39246 0.39623 0.40587 0.41338 0.41930 Eigenvalues --- 0.42797 0.43109 0.44190 0.44393 0.44966 Eigenvalues --- 0.45197 0.45910 0.46055 0.46117 0.48320 Eigenvalues --- 0.48513 0.49521 0.50587 0.50855 0.51100 Eigenvalues --- 0.52266 0.53014 0.54075 0.54842 0.56070 Eigenvalues --- 0.58935 0.64986 1.25748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.82105992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15336424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91766 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25738 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00566 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08214 -0.00000 0.00000 -0.00006 -0.00006 -3.08220 D80 0.05916 -0.00000 0.00000 -0.00006 -0.00006 0.05909 D81 0.07007 -0.00000 0.00000 -0.00007 -0.00007 0.07000 D82 -3.07182 -0.00000 0.00000 -0.00007 -0.00007 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.658385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322857 7.730770 2 9 0 -0.341230 7.440003 1.383433 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992849 6 7 0 5.232852 6.059831 1.634853 7 7 0 4.966875 8.136998 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244868 7.411631 1.444662 12 6 0 4.921533 5.954226 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178644 17 6 0 0.434390 8.130197 2.248612 18 6 0 0.408380 9.530893 2.237433 19 6 0 1.238073 10.186547 3.120791 20 6 0 2.025768 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744788 5.481120 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078962 6.425110 12.174336 27 6 0 0.735718 6.900969 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102858 8.687301 11.314415 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470373 7.872770 0.493099 33 1 0 4.800231 5.041093 3.478767 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299877 10.041780 1.588200 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589684 4.602991 9.983523 38 1 0 1.205081 5.356365 12.040287 39 1 0 0.594238 6.212616 14.258574 40 1 0 0.635130 10.238384 12.727932 41 1 0 1.248141 9.369639 10.485591 42 1 0 4.649535 8.594092 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472250 3.696688 4.043654 4.724253 8 N 5.320804 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586506 4.944388 4.638891 5.263151 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931173 8.470073 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694654 8.577718 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372441 8.115912 8.444486 8.373995 30 C 5.031517 10.112643 6.916200 7.057577 7.002851 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895313 5.523903 5.657919 6.224624 33 H 5.003930 6.048125 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417922 10.968189 8.861055 7.200733 7.077788 39 H 6.775663 12.967299 10.509124 9.480374 9.347533 40 H 7.177183 11.725267 8.239668 9.071439 9.014638 41 H 4.982830 9.439220 5.971161 6.622273 6.600855 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368009 2.990848 4.689531 12.123729 16 C 4.541070 3.907104 3.596370 5.630288 12.992332 17 C 5.261972 4.540397 4.593924 6.680198 13.790673 18 C 5.973851 4.775005 5.096956 6.927519 13.765749 19 C 5.932626 4.297654 4.643828 6.191728 12.975129 20 C 5.276116 3.573326 3.634120 5.083217 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772824 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246764 3.703478 5.833054 13.225165 35 H 6.816831 5.677018 6.109494 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924779 7.692354 3.348816 7.729697 38 H 11.179931 10.610671 9.459440 4.089913 5.640755 39 H 13.449849 12.676770 11.608871 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148471 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371369 3.303210 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415583 4.022601 3.608707 2.582865 1.401446 17 C 4.929845 5.031288 4.758444 3.859536 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879309 7.212600 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552225 10.035717 8.145392 7.335103 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622682 7.370882 6.585091 7.301247 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011454 33 H 3.155112 1.079790 2.869089 3.406475 4.210228 34 H 4.539623 3.776843 3.834806 2.805314 2.179048 35 H 6.138606 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524377 9.870848 8.192019 7.386674 8.451989 39 H 13.684384 12.143337 10.262610 9.484602 10.438852 40 H 12.512091 11.533158 9.161722 8.448412 8.997729 41 H 10.077005 9.081144 6.733442 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613580 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050939 10.091719 10.432527 9.805121 8.779325 27 C 10.277078 11.255680 11.504885 10.834537 9.862495 28 C 10.513568 11.392124 11.470913 10.709932 9.815244 29 C 9.562309 10.378020 10.343710 9.514395 8.658689 30 C 8.234578 9.107470 9.142513 8.330756 7.408471 31 C 11.875216 12.706058 12.722812 11.943092 11.099227 32 H 5.078570 5.339402 5.604984 5.492785 5.188212 33 H 4.337885 5.487842 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098341 10.206126 10.684445 10.143429 9.078608 39 H 11.160906 12.163136 12.472103 11.843009 10.861082 40 H 9.972176 10.691161 10.516775 9.626183 8.858104 41 H 7.563344 8.369363 8.292365 7.409974 6.523691 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660913 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034328 13.027058 11.697843 33 H 9.559093 10.911662 11.471527 10.771611 9.400148 34 H 9.041991 10.324277 10.700811 9.861378 8.512464 35 H 11.271547 12.297736 12.209851 11.065958 9.919755 36 H 6.275000 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342160 9.491170 9.599411 8.570649 7.283323 43 H 7.720250 8.969590 9.325621 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274452 3.869527 0.000000 35 H 13.418124 6.260961 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564337 9.291077 8.960887 11.552667 39 H 2.677953 14.697657 11.630438 11.140933 13.266511 40 H 2.681273 13.366632 11.397673 10.371532 11.180632 41 H 4.606704 10.950696 8.969350 7.953774 9.056031 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518650 10.425846 8.902721 43 H 3.318123 6.060723 7.688011 9.794581 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661170 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283268363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2875 1231. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000187 -0.000000053 -0.000000162 2 9 -0.000000490 0.000000213 0.000000240 3 9 -0.000000259 0.000000175 0.000000098 4 8 -0.000000122 0.000000139 -0.000000140 5 1 -0.000000096 0.000000075 -0.000000057 6 7 -0.000000483 0.000000400 -0.000000393 7 7 -0.000000412 0.000000304 -0.000000214 8 7 -0.000000349 0.000000295 -0.000000232 9 7 0.000000183 -0.000000095 -0.000000003 10 7 0.000000767 -0.000000572 0.000000298 11 6 -0.000000454 0.000000427 -0.000000299 12 6 -0.000000233 0.000000346 -0.000000331 13 6 -0.000000204 0.000000200 -0.000000214 14 6 -0.000000130 0.000000141 -0.000000037 15 6 -0.000000316 0.000000157 0.000000009 16 6 -0.000000340 0.000000180 0.000000090 17 6 -0.000000432 0.000000217 0.000000182 18 6 -0.000000490 0.000000194 0.000000291 19 6 -0.000000470 0.000000078 0.000000185 20 6 -0.000000407 0.000000125 0.000000074 21 6 -0.000000043 -0.000000004 -0.000000019 22 6 0.000000084 0.000000008 -0.000000049 23 6 0.000000302 -0.000000195 -0.000000052 24 6 0.000000260 -0.000000127 -0.000000011 25 6 0.000000410 -0.000000254 0.000000089 26 6 0.000000515 -0.000000337 0.000000066 27 6 0.000000631 -0.000000350 0.000000119 28 6 0.000000582 -0.000000407 0.000000218 29 6 0.000000432 -0.000000387 0.000000250 30 6 0.000000359 -0.000000249 0.000000159 31 6 0.000000708 -0.000000534 0.000000168 32 1 -0.000000601 0.000000474 -0.000000292 33 1 -0.000000217 0.000000282 -0.000000372 34 1 -0.000000295 0.000000177 0.000000023 35 1 -0.000000569 0.000000173 0.000000373 36 1 -0.000000074 0.000000020 0.000000031 37 1 0.000000392 -0.000000222 -0.000000076 38 1 0.000000577 -0.000000334 -0.000000041 39 1 0.000000734 -0.000000456 0.000000063 40 1 0.000000426 -0.000000379 0.000000274 41 1 0.000000252 -0.000000230 0.000000165 42 1 -0.000000214 0.000000199 -0.000000174 43 1 -0.000000102 0.000000189 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 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 18 19 21 33 DE= 2.27D-12 DEPred=-6.66D-12 R=-3.41D-01 Trust test=-3.41D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00356 0.00487 0.00610 0.00972 Eigenvalues --- 0.01206 0.01465 0.01472 0.01614 0.01734 Eigenvalues --- 0.01771 0.01796 0.01944 0.02002 0.02011 Eigenvalues --- 0.02018 0.02046 0.02084 0.02088 0.02116 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02208 Eigenvalues --- 0.02231 0.02250 0.02317 0.02419 0.02441 Eigenvalues --- 0.02496 0.03617 0.04568 0.04834 0.05472 Eigenvalues --- 0.06091 0.06278 0.06368 0.07331 0.07663 Eigenvalues --- 0.07961 0.08073 0.09504 0.12834 0.13289 Eigenvalues --- 0.15485 0.15624 0.15743 0.15973 0.15993 Eigenvalues --- 0.16001 0.16004 0.16008 0.16046 0.16137 Eigenvalues --- 0.16364 0.17146 0.19242 0.20020 0.22014 Eigenvalues --- 0.22816 0.22938 0.23020 0.23609 0.23839 Eigenvalues --- 0.23969 0.24371 0.24469 0.24807 0.24969 Eigenvalues --- 0.25020 0.25151 0.25446 0.25538 0.25789 Eigenvalues --- 0.26165 0.27872 0.31264 0.32830 0.33844 Eigenvalues --- 0.34369 0.34678 0.35012 0.35056 0.35311 Eigenvalues --- 0.35381 0.35404 0.35481 0.35575 0.35666 Eigenvalues --- 0.35901 0.36018 0.36434 0.36911 0.38490 Eigenvalues --- 0.39260 0.39623 0.40595 0.41335 0.41930 Eigenvalues --- 0.42807 0.43103 0.44192 0.44367 0.44971 Eigenvalues --- 0.45207 0.45908 0.46064 0.46116 0.48322 Eigenvalues --- 0.48521 0.49516 0.50588 0.50867 0.51112 Eigenvalues --- 0.52262 0.53013 0.54072 0.54839 0.56076 Eigenvalues --- 0.58925 0.64980 1.25750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.65048826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94997061D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 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0.00006 0.07006 D82 -3.07189 0.00000 0.00000 0.00006 0.00006 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.271188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322856 7.730767 2 9 0 -0.341225 7.440033 1.383424 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685846 5.923681 5.016325 5 1 0 1.734673 5.741376 4.992846 6 7 0 5.232845 6.059816 1.634856 7 7 0 4.966883 8.136983 2.516463 8 7 0 4.760959 7.180735 3.466590 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990337 11 6 0 5.244873 7.411615 1.444667 12 6 0 4.921522 5.954211 2.915368 13 6 0 4.395556 7.545129 4.819536 14 6 0 2.882904 7.327504 5.122017 15 6 0 1.989007 8.115138 4.089763 16 6 0 1.184002 7.418094 3.178639 17 6 0 0.434398 8.130219 2.248606 18 6 0 0.408400 9.530915 2.237428 19 6 0 1.238096 10.186561 3.120789 20 6 0 2.025782 9.511055 4.009956 21 6 0 2.528751 7.836984 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079027 6.425114 12.174351 27 6 0 0.735784 6.900972 13.432927 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760004 9.173031 12.568953 30 6 0 1.102796 8.687296 11.314402 31 6 0 0.218823 8.776014 14.936418 32 1 0 5.470385 7.872754 0.493105 33 1 0 4.800211 5.041079 3.478768 34 1 0 1.170408 6.336600 3.133234 35 1 0 -0.299851 10.041809 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589664 4.602992 9.983520 38 1 0 1.205202 5.356375 12.040314 39 1 0 0.594355 6.212623 14.258602 40 1 0 0.635018 10.238373 12.727909 41 1 0 1.248030 9.369631 10.485566 42 1 0 4.649540 8.594077 4.953666 43 1 0 4.966912 6.935392 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149370 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549107 5.472250 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704307 4.779053 4.227428 4.251601 10 N 9.386941 14.712265 11.615455 11.772741 11.661761 11 C 7.299918 5.586506 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068094 3.810147 13 C 4.281942 5.852778 3.026786 2.364514 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592293 3.634559 2.379898 2.479230 2.552448 16 C 5.108646 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142343 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486945 6.657553 4.479448 4.388276 24 C 2.575773 8.617750 6.112433 4.933777 4.880474 25 C 4.013219 9.846913 7.108284 6.396277 6.319815 26 C 4.708112 10.931207 8.470070 7.353274 7.243714 27 C 6.089552 12.109544 9.480970 8.694655 8.577727 28 C 6.799367 12.318283 9.330441 9.185359 9.085956 29 C 6.343519 11.372425 8.115919 8.444486 8.373986 30 C 5.031517 10.112625 6.916206 7.057576 7.002841 31 C 8.226834 13.630192 10.573418 10.612739 10.506258 32 H 8.350510 5.895313 5.523905 5.657920 6.224627 33 H 5.003925 6.048124 5.638171 2.759277 3.490038 34 H 4.814410 2.562116 4.546632 2.452159 2.032447 35 H 8.132363 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259524 7.725529 5.255365 5.120915 38 H 4.417921 10.968244 8.861049 7.200733 7.077808 39 H 6.775662 12.967346 10.509120 9.480375 9.347547 40 H 7.177182 11.725233 8.239677 9.071438 9.014623 41 H 4.982830 9.439178 5.971171 6.622272 6.600836 42 H 4.952355 6.243891 2.357836 3.315273 4.078711 43 H 3.905422 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586124 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139986 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689534 12.123733 16 C 4.541070 3.907105 3.596370 5.630292 12.992337 17 C 5.261971 4.540397 4.593923 6.680202 13.790680 18 C 5.973851 4.775005 5.096956 6.927524 13.765758 19 C 5.932626 4.297654 4.643828 6.191732 12.975136 20 C 5.276117 3.573327 3.634121 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508017 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030635 1.348711 6.881004 25 C 10.336075 9.381710 8.394088 2.446095 5.404887 26 C 11.334399 10.550864 9.484340 3.731346 4.842387 27 C 12.654073 11.772812 10.752124 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216911 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845252 31 C 14.472377 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134292 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246764 3.703478 5.833057 13.225169 35 H 6.816830 5.677017 6.109494 7.846726 14.429973 36 H 6.332068 4.818020 4.218407 2.561478 9.747519 37 H 9.224711 8.924777 7.692350 3.348816 7.729693 38 H 11.179906 10.610644 9.459410 4.089909 5.640755 39 H 13.449829 12.676750 11.608849 5.838482 3.496052 40 H 12.714408 11.289576 10.589834 4.864375 3.502419 41 H 10.255179 8.880084 8.148495 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995449 3.238785 2.082301 4.548014 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929845 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583334 3.656010 23 C 8.879306 7.212595 5.659003 4.772694 5.908839 24 C 9.078186 7.636930 5.700295 4.821926 5.817311 25 C 10.441165 9.063229 7.018710 6.190330 7.090914 26 C 11.552212 10.035701 8.145374 7.335101 8.309321 27 C 12.818386 11.359393 9.380798 8.594375 9.504708 28 C 13.087447 11.803320 9.640250 8.875936 9.654965 29 C 12.122970 10.994124 8.713253 7.960499 8.632859 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462023 13.213008 11.014148 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138606 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572361 5.720983 6.872482 38 H 11.524352 9.870820 8.191986 7.386668 8.452005 39 H 13.684365 12.143316 10.262586 9.484599 10.438865 40 H 12.512109 11.533175 9.161745 8.448417 8.997721 41 H 10.077026 9.081164 6.733470 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145326 5.514919 4.320934 23 C 6.514693 7.713450 8.313161 7.841739 6.714590 24 C 6.613585 7.707747 8.078418 7.443884 6.350736 25 C 7.919948 8.925717 9.174704 8.480117 7.460701 26 C 9.050959 10.091747 10.432554 9.805140 8.779335 27 C 10.277097 11.255706 11.504911 10.834555 9.862504 28 C 10.513573 11.392131 11.470921 10.709939 9.815249 29 C 9.562300 10.378008 10.343700 9.514390 8.658688 30 C 8.234567 9.107456 9.142501 8.330749 7.408468 31 C 11.875221 12.706065 12.722820 11.943100 11.099232 32 H 5.078571 5.339403 5.604985 5.492786 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375348 8.579328 9.256444 8.854203 7.743561 38 H 9.098374 10.206170 10.684486 10.143456 9.078621 39 H 11.160933 12.163173 12.472140 11.843034 10.861095 40 H 9.972157 10.691135 10.516750 9.626169 8.858099 41 H 7.563318 8.369329 8.292333 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421351 33 H 4.681783 5.301902 6.654010 7.250959 8.699095 34 H 3.901882 4.645476 6.324653 6.650973 8.023775 35 H 6.056907 7.134466 9.251465 8.982979 10.017466 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071874 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475559 5.226283 5.387277 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563089 13.813029 14.034328 13.027068 11.697853 33 H 9.559076 10.911647 11.471524 10.771619 9.400156 34 H 9.042012 10.324295 10.700816 9.861367 8.512452 35 H 11.271580 12.297768 12.209861 11.065945 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342138 9.491151 9.599410 8.570664 7.283340 43 H 7.720222 8.969565 9.325617 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090136 5.274452 3.869526 0.000000 35 H 13.418135 6.260961 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078671 10.180004 38 H 4.588496 12.564313 9.291048 8.960921 11.552718 39 H 2.677953 14.697639 11.630416 11.140961 13.266556 40 H 2.681273 13.366650 11.397689 10.371512 11.180602 41 H 4.606704 10.950717 8.969369 7.953747 9.055992 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701583 5.142284 2.792779 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223915 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702926 7.112737 8.518613 10.425818 8.902750 43 H 3.318124 6.060716 7.687961 9.794544 9.031600 41 42 43 41 H 0.000000 42 H 6.540159 0.000000 43 H 6.661209 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281893397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2873 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000153 -0.000000042 -0.000000106 2 9 -0.000000495 0.000000195 0.000000223 3 9 -0.000000256 0.000000171 0.000000114 4 8 -0.000000101 0.000000125 -0.000000152 5 1 -0.000000114 0.000000080 -0.000000056 6 7 -0.000000422 0.000000407 -0.000000365 7 7 -0.000000406 0.000000368 -0.000000215 8 7 -0.000000306 0.000000294 -0.000000311 9 7 0.000000146 -0.000000083 0.000000045 10 7 0.000000773 -0.000000574 0.000000286 11 6 -0.000000515 0.000000397 -0.000000271 12 6 -0.000000289 0.000000310 -0.000000336 13 6 -0.000000224 0.000000203 -0.000000215 14 6 -0.000000122 0.000000140 -0.000000115 15 6 -0.000000265 0.000000061 0.000000074 16 6 -0.000000328 0.000000157 0.000000081 17 6 -0.000000443 0.000000204 0.000000195 18 6 -0.000000503 0.000000199 0.000000277 19 6 -0.000000499 0.000000162 0.000000176 20 6 -0.000000357 0.000000151 0.000000089 21 6 -0.000000052 0.000000066 -0.000000066 22 6 0.000000064 -0.000000086 0.000000024 23 6 0.000000314 -0.000000135 -0.000000078 24 6 0.000000321 -0.000000227 0.000000032 25 6 0.000000379 -0.000000272 0.000000060 26 6 0.000000533 -0.000000335 0.000000018 27 6 0.000000612 -0.000000445 0.000000071 28 6 0.000000588 -0.000000429 0.000000184 29 6 0.000000482 -0.000000331 0.000000198 30 6 0.000000371 -0.000000282 0.000000140 31 6 0.000000677 -0.000000487 0.000000291 32 1 -0.000000603 0.000000472 -0.000000282 33 1 -0.000000213 0.000000286 -0.000000379 34 1 -0.000000300 0.000000160 0.000000029 35 1 -0.000000576 0.000000176 0.000000371 36 1 -0.000000084 0.000000055 0.000000049 37 1 0.000000405 -0.000000160 -0.000000129 38 1 0.000000541 -0.000000296 -0.000000031 39 1 0.000000719 -0.000000459 0.000000073 40 1 0.000000436 -0.000000357 0.000000286 41 1 0.000000270 -0.000000222 0.000000182 42 1 -0.000000219 0.000000204 -0.000000178 43 1 -0.000000095 0.000000181 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 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 18 19 21 34 DE= 2.64D-11 DEPred=-5.27D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00377 0.00476 0.00598 0.00970 Eigenvalues --- 0.01208 0.01464 0.01473 0.01614 0.01734 Eigenvalues --- 0.01772 0.01797 0.01945 0.01999 0.02011 Eigenvalues --- 0.02018 0.02045 0.02084 0.02088 0.02117 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02209 Eigenvalues --- 0.02227 0.02250 0.02318 0.02418 0.02441 Eigenvalues --- 0.02493 0.03611 0.04572 0.04820 0.05445 Eigenvalues --- 0.05863 0.06284 0.06346 0.07188 0.07648 Eigenvalues --- 0.07962 0.08048 0.09499 0.12833 0.13294 Eigenvalues --- 0.15479 0.15614 0.15743 0.15973 0.15993 Eigenvalues --- 0.16001 0.16004 0.16008 0.16048 0.16140 Eigenvalues --- 0.16366 0.17141 0.19203 0.20040 0.22012 Eigenvalues --- 0.22809 0.22933 0.23016 0.23609 0.23837 Eigenvalues --- 0.23969 0.24371 0.24472 0.24815 0.24969 Eigenvalues --- 0.25016 0.25147 0.25463 0.25543 0.25789 Eigenvalues --- 0.26166 0.27879 0.31267 0.32840 0.33852 Eigenvalues --- 0.34363 0.34689 0.35012 0.35056 0.35312 Eigenvalues --- 0.35382 0.35405 0.35483 0.35576 0.35670 Eigenvalues --- 0.35901 0.36017 0.36435 0.36913 0.38487 Eigenvalues --- 0.39260 0.39635 0.40600 0.41343 0.41931 Eigenvalues --- 0.42822 0.43087 0.44201 0.44383 0.44976 Eigenvalues --- 0.45201 0.45910 0.46073 0.46120 0.48321 Eigenvalues --- 0.48518 0.49543 0.50597 0.50880 0.51133 Eigenvalues --- 0.52262 0.53017 0.54077 0.54843 0.56109 Eigenvalues --- 0.58920 0.64968 1.25755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.81392738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36741 0.63259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 0.00000 -0.00000 0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 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0.00000 2.10493 A60 2.06973 -0.00000 -0.00000 0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 -0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 -0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 0.00000 2.10768 A71 2.07637 0.00000 -0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D4 3.13286 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0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.229212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915619 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059825 1.634853 7 7 0 4.966877 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248610 18 6 0 0.408387 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744784 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078985 6.425112 12.174342 27 6 0 0.735742 6.900971 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760044 9.173035 12.568961 30 6 0 1.102835 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470377 7.872764 0.493101 33 1 0 4.800224 5.041088 3.478767 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299868 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602991 9.983522 38 1 0 1.205125 5.356369 12.040297 39 1 0 0.594281 6.212619 14.258584 40 1 0 0.635089 10.238380 12.727923 41 1 0 1.248101 9.369636 10.485582 42 1 0 4.649538 8.594086 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698569 4.235572 4.859495 7 N 6.549109 5.472250 3.696689 4.043654 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661761 11 C 7.299920 5.586506 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651620 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388275 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931185 8.470072 7.353274 7.243707 27 C 6.089553 12.109523 9.480971 8.694655 8.577721 28 C 6.799368 12.318277 9.330439 9.185359 9.085956 29 C 6.343520 11.372434 8.115914 8.444486 8.373991 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895313 5.523904 5.657919 6.224625 33 H 5.003929 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120914 38 H 4.417922 10.968208 8.861053 7.200733 7.077795 39 H 6.775663 12.967315 10.509122 9.480375 9.347538 40 H 7.177183 11.725253 8.239671 9.071439 9.014632 41 H 4.982830 9.439203 5.971165 6.622273 6.600848 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907104 3.596370 5.630289 12.992333 17 C 5.261972 4.540397 4.593924 6.680199 13.790674 18 C 5.973852 4.775005 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276117 3.573327 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348712 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842387 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246764 3.703478 5.833054 13.225166 35 H 6.816831 5.677018 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348816 7.729696 38 H 11.179922 10.610661 9.459430 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496052 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995448 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253485 3.827330 2.578557 1.576378 0.000000 16 C 4.415583 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869089 3.406475 4.210229 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930062 6.572364 5.720983 6.872480 38 H 11.524368 9.870838 8.192008 7.386672 8.451995 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533164 9.161731 8.448414 8.997725 41 H 10.077012 9.081151 6.733453 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480113 7.460698 26 C 9.050946 10.091729 10.432536 9.805128 8.779329 27 C 10.277085 11.255689 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234573 9.107463 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078571 5.339403 5.604985 5.492786 5.188213 33 H 4.337886 5.487842 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854199 7.743559 38 H 9.098353 10.206141 10.684459 10.143438 9.078613 39 H 11.160915 12.163149 12.472115 11.843018 10.861086 40 H 9.972168 10.691150 10.516764 9.626177 8.858101 41 H 7.563334 8.369349 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563097 13.813036 14.034329 13.027062 11.697847 33 H 9.559088 10.911657 11.471527 10.771615 9.400151 34 H 9.041998 10.324283 10.700812 9.861373 8.512459 35 H 11.271558 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491163 9.599411 8.570655 7.283330 43 H 7.720241 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274452 3.869527 0.000000 35 H 13.418126 6.260962 7.388655 4.275206 0.000000 36 H 8.652554 6.856887 5.466867 4.527233 5.863934 37 H 6.620010 10.761939 7.267144 7.078667 10.179998 38 H 4.588495 12.564328 9.291067 8.960899 11.552685 39 H 2.677953 14.697651 11.630430 11.140943 13.266527 40 H 2.681273 13.366639 11.397679 10.371524 11.180619 41 H 4.606704 10.950704 8.969357 7.953763 9.056015 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518637 10.425837 8.902732 43 H 3.318124 6.060721 7.687993 9.794568 9.031581 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282590518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3429 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3354 242. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000031 -0.000000117 2 9 -0.000000503 0.000000192 0.000000217 3 9 -0.000000317 0.000000125 0.000000056 4 8 -0.000000118 0.000000108 -0.000000140 5 1 -0.000000091 0.000000095 -0.000000059 6 7 -0.000000421 0.000000397 -0.000000354 7 7 -0.000000419 0.000000362 -0.000000225 8 7 -0.000000300 0.000000273 -0.000000276 9 7 0.000000159 -0.000000121 0.000000049 10 7 0.000000769 -0.000000574 0.000000290 11 6 -0.000000498 0.000000416 -0.000000290 12 6 -0.000000307 0.000000314 -0.000000337 13 6 -0.000000179 0.000000203 -0.000000200 14 6 -0.000000161 0.000000095 -0.000000057 15 6 -0.000000270 0.000000179 0.000000048 16 6 -0.000000349 0.000000151 0.000000065 17 6 -0.000000460 0.000000136 0.000000185 18 6 -0.000000519 0.000000166 0.000000240 19 6 -0.000000407 0.000000212 0.000000277 20 6 -0.000000315 0.000000163 0.000000126 21 6 -0.000000055 0.000000042 -0.000000003 22 6 0.000000087 -0.000000046 -0.000000043 23 6 0.000000309 -0.000000133 -0.000000080 24 6 0.000000297 -0.000000178 0.000000008 25 6 0.000000396 -0.000000260 0.000000058 26 6 0.000000530 -0.000000324 0.000000043 27 6 0.000000628 -0.000000392 0.000000092 28 6 0.000000592 -0.000000425 0.000000173 29 6 0.000000453 -0.000000370 0.000000219 30 6 0.000000354 -0.000000275 0.000000165 31 6 0.000000692 -0.000000510 0.000000232 32 1 -0.000000599 0.000000475 -0.000000290 33 1 -0.000000215 0.000000294 -0.000000383 34 1 -0.000000297 0.000000157 0.000000026 35 1 -0.000000602 0.000000200 0.000000340 36 1 -0.000000079 0.000000030 0.000000036 37 1 0.000000401 -0.000000177 -0.000000113 38 1 0.000000562 -0.000000308 -0.000000032 39 1 0.000000733 -0.000000454 0.000000066 40 1 0.000000427 -0.000000376 0.000000279 41 1 0.000000255 -0.000000230 0.000000180 42 1 -0.000000222 0.000000208 -0.000000177 43 1 -0.000000104 0.000000190 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 0.000000010 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 18 19 21 35 DE= 5.46D-12 DEPred=-9.23D-12 R=-5.91D-01 Trust test=-5.91D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00361 0.00487 0.00607 0.00969 Eigenvalues --- 0.01206 0.01465 0.01473 0.01614 0.01734 Eigenvalues --- 0.01771 0.01798 0.01945 0.02000 0.02011 Eigenvalues --- 0.02018 0.02045 0.02084 0.02088 0.02117 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02210 Eigenvalues --- 0.02231 0.02250 0.02319 0.02419 0.02440 Eigenvalues --- 0.02497 0.03611 0.04570 0.04837 0.05473 Eigenvalues --- 0.06085 0.06282 0.06367 0.07314 0.07662 Eigenvalues --- 0.07961 0.08080 0.09506 0.12834 0.13289 Eigenvalues --- 0.15467 0.15624 0.15748 0.15974 0.15993 Eigenvalues --- 0.16001 0.16004 0.16008 0.16051 0.16141 Eigenvalues --- 0.16365 0.17144 0.19237 0.20050 0.22011 Eigenvalues --- 0.22822 0.22932 0.23015 0.23610 0.23836 Eigenvalues --- 0.23974 0.24370 0.24484 0.24813 0.24972 Eigenvalues --- 0.25020 0.25153 0.25460 0.25544 0.25790 Eigenvalues --- 0.26175 0.27872 0.31265 0.32833 0.33851 Eigenvalues --- 0.34360 0.34682 0.35012 0.35059 0.35311 Eigenvalues --- 0.35382 0.35405 0.35482 0.35577 0.35673 Eigenvalues --- 0.35903 0.36016 0.36437 0.36886 0.38509 Eigenvalues --- 0.39277 0.39624 0.40592 0.41347 0.41932 Eigenvalues --- 0.42828 0.43105 0.44202 0.44406 0.44985 Eigenvalues --- 0.45223 0.45922 0.46081 0.46128 0.48320 Eigenvalues --- 0.48519 0.49536 0.50589 0.50890 0.51128 Eigenvalues --- 0.52257 0.53022 0.54084 0.54840 0.56106 Eigenvalues --- 0.58918 0.64984 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.02440221D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00891988D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91812 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23100 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08180 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08218 0.00000 0.00000 0.00003 0.00003 -3.08216 D80 0.05911 0.00000 0.00000 0.00002 0.00002 0.05914 D81 0.07002 0.00000 0.00000 0.00003 0.00003 0.07005 D82 -3.07187 0.00000 0.00000 0.00003 0.00003 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.065060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322857 7.730768 2 9 0 -0.341226 7.440027 1.383426 3 9 0 2.915626 10.185426 4.810314 4 8 0 2.685849 5.923681 5.016326 5 1 0 1.734677 5.741374 4.992847 6 7 0 5.232846 6.059818 1.634855 7 7 0 4.966881 8.136986 2.516462 8 7 0 4.760960 7.180738 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244872 7.411618 1.444666 12 6 0 4.921524 5.954214 2.915367 13 6 0 4.395557 7.545132 4.819535 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418091 3.178640 17 6 0 0.434397 8.130215 2.248607 18 6 0 0.408396 9.530911 2.237429 19 6 0 1.238091 10.186559 3.120790 20 6 0 2.025779 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184880 7.111529 7.599864 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079015 6.425113 12.174348 27 6 0 0.735772 6.900972 13.432923 28 6 0 0.573060 8.281288 13.638890 29 6 0 0.760016 9.173032 12.568956 30 6 0 1.102807 8.687297 11.314404 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470382 7.872756 0.493104 33 1 0 4.800214 5.041081 3.478768 34 1 0 1.170410 6.336597 3.133236 35 1 0 -0.299856 10.041803 1.588195 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589668 4.602992 9.983520 38 1 0 1.205179 5.356373 12.040308 39 1 0 0.594333 6.212621 14.258597 40 1 0 0.635039 10.238375 12.727913 41 1 0 1.248051 9.369633 10.485571 42 1 0 4.649539 8.594080 4.953665 43 1 0 4.966914 6.935396 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149368 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235571 4.859496 7 N 6.549108 5.472250 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704305 4.779053 4.227428 4.251601 10 N 9.386941 14.712263 11.615455 11.772741 11.661761 11 C 7.299919 5.586506 4.944390 4.638891 5.263152 12 C 5.578367 5.678998 5.051496 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901144 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486943 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112433 4.933777 4.880474 25 C 4.013219 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931200 8.470070 7.353274 7.243712 27 C 6.089552 12.109537 9.480970 8.694654 8.577725 28 C 6.799367 12.318281 9.330441 9.185359 9.085956 29 C 6.343519 11.372428 8.115918 8.444486 8.373988 30 C 5.031517 10.112628 6.916205 7.057577 7.002843 31 C 8.226834 13.630190 10.573417 10.612739 10.506257 32 H 8.350511 5.895313 5.523905 5.657919 6.224626 33 H 5.003926 6.048124 5.638171 2.759276 3.490038 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132361 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255364 5.120915 38 H 4.417921 10.968233 8.861050 7.200733 7.077804 39 H 6.775662 12.967337 10.509121 9.480374 9.347544 40 H 7.177182 11.725239 8.239676 9.071438 9.014626 41 H 4.982830 9.439186 5.971169 6.622272 6.600840 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586124 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689533 12.123732 16 C 4.541070 3.907105 3.596370 5.630291 12.992336 17 C 5.261972 4.540397 4.593923 6.680201 13.790678 18 C 5.973851 4.775005 5.096956 6.927523 13.765756 19 C 5.932626 4.297655 4.643828 6.191731 12.975135 20 C 5.276116 3.573327 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842387 27 C 12.654075 11.772814 10.752127 4.874925 3.516411 28 C 13.066958 11.959721 11.055561 5.079744 2.596641 29 C 12.216909 10.946403 10.140507 4.228178 3.520372 30 C 10.846867 9.624848 8.788629 2.840130 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246764 3.703478 5.833056 13.225167 35 H 6.816830 5.677018 6.109494 7.846724 14.429970 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224711 8.924777 7.692351 3.348816 7.729694 38 H 11.179910 10.610649 9.459416 4.089910 5.640755 39 H 13.449832 12.676754 11.608853 5.838482 3.496052 40 H 12.714405 11.289572 10.589830 4.864375 3.502419 41 H 10.255176 8.880080 8.148490 2.473927 5.663414 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090913 26 C 11.552214 10.035704 8.145377 7.335101 8.309319 27 C 12.818388 11.359395 9.380801 8.594375 9.504706 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122968 10.994122 8.713251 7.960498 8.632860 30 C 10.779415 9.622690 7.370893 6.585093 7.301243 31 C 14.462023 13.213008 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138606 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872481 38 H 11.524357 9.870825 8.191992 7.386669 8.452002 39 H 13.684368 12.143319 10.262590 9.484599 10.438863 40 H 12.512106 11.533172 9.161741 8.448416 8.997722 41 H 10.077022 9.081160 6.733465 5.967474 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720743 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145325 5.514918 4.320934 23 C 6.514691 7.713448 8.313159 7.841738 6.714589 24 C 6.613584 7.707745 8.078416 7.443883 6.350735 25 C 7.919947 8.925715 9.174702 8.480116 7.460700 26 C 9.050955 10.091741 10.432549 9.805137 8.779333 27 C 10.277093 11.255701 11.504906 10.834552 9.862503 28 C 10.513572 11.392129 11.470920 10.709938 9.815248 29 C 9.562301 10.378010 10.343701 9.514391 8.658689 30 C 8.234569 9.107458 9.142503 8.330750 7.408469 31 C 11.875220 12.706064 12.722818 11.943098 11.099231 32 H 5.078571 5.339403 5.604985 5.492786 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743560 38 H 9.098367 10.206161 10.684478 10.143451 9.078619 39 H 11.160927 12.163166 12.472133 11.843030 10.861092 40 H 9.972160 10.691139 10.516755 9.626172 8.858100 41 H 7.563323 8.369335 8.292339 7.409958 6.523684 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681783 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324651 6.650972 8.023773 35 H 6.056907 7.134465 9.251463 8.982978 10.017464 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765979 3.475560 5.226285 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563091 13.813031 14.034328 13.027067 11.697851 33 H 9.559079 10.911650 11.471524 10.771617 9.400155 34 H 9.042008 10.324291 10.700814 9.861369 8.512454 35 H 11.271574 12.297761 12.209859 11.065948 9.919743 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599410 8.570662 7.283337 43 H 7.720227 8.969570 9.325618 8.504996 7.178305 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274453 3.869526 0.000000 35 H 13.418133 6.260962 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466867 4.527233 5.863934 37 H 6.620009 10.761938 7.267141 7.078669 10.180003 38 H 4.588495 12.564317 9.291053 8.960914 11.552708 39 H 2.677953 14.697642 11.630419 11.140955 13.266548 40 H 2.681273 13.366647 11.397686 10.371515 11.180608 41 H 4.606704 10.950713 8.969365 7.953752 9.056000 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550279 6.340390 4.963044 4.307127 0.000000 41 H 4.117532 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518620 10.425824 8.902745 43 H 3.318124 6.060717 7.687970 9.794551 9.031594 41 42 43 41 H 0.000000 42 H 6.540152 0.000000 43 H 6.661202 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282334180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2869 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2924 287. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 0.000000157 -0.000000052 -0.000000098 2 9 -0.000000499 0.000000197 0.000000224 3 9 -0.000000284 0.000000149 0.000000077 4 8 -0.000000098 0.000000122 -0.000000140 5 1 -0.000000112 0.000000082 -0.000000057 6 7 -0.000000424 0.000000410 -0.000000365 7 7 -0.000000414 0.000000351 -0.000000231 8 7 -0.000000308 0.000000287 -0.000000253 9 7 0.000000159 -0.000000113 0.000000049 10 7 0.000000772 -0.000000575 0.000000284 11 6 -0.000000498 0.000000403 -0.000000293 12 6 -0.000000293 0.000000320 -0.000000355 13 6 -0.000000206 0.000000200 -0.000000212 14 6 -0.000000131 0.000000131 -0.000000109 15 6 -0.000000273 0.000000113 0.000000064 16 6 -0.000000328 0.000000158 0.000000085 17 6 -0.000000452 0.000000192 0.000000177 18 6 -0.000000505 0.000000183 0.000000275 19 6 -0.000000474 0.000000183 0.000000193 20 6 -0.000000348 0.000000146 0.000000119 21 6 -0.000000052 0.000000054 -0.000000038 22 6 0.000000071 -0.000000055 0.000000006 23 6 0.000000311 -0.000000129 -0.000000076 24 6 0.000000297 -0.000000200 0.000000008 25 6 0.000000391 -0.000000268 0.000000062 26 6 0.000000536 -0.000000324 0.000000007 27 6 0.000000624 -0.000000455 0.000000081 28 6 0.000000591 -0.000000427 0.000000179 29 6 0.000000471 -0.000000327 0.000000180 30 6 0.000000369 -0.000000296 0.000000140 31 6 0.000000672 -0.000000482 0.000000307 32 1 -0.000000601 0.000000473 -0.000000285 33 1 -0.000000214 0.000000286 -0.000000374 34 1 -0.000000298 0.000000160 0.000000024 35 1 -0.000000579 0.000000182 0.000000364 36 1 -0.000000082 0.000000043 0.000000039 37 1 0.000000404 -0.000000170 -0.000000121 38 1 0.000000550 -0.000000301 -0.000000027 39 1 0.000000722 -0.000000458 0.000000080 40 1 0.000000430 -0.000000359 0.000000289 41 1 0.000000262 -0.000000225 0.000000185 42 1 -0.000000219 0.000000205 -0.000000175 43 1 -0.000000096 0.000000183 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 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 0.000000012 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 18 19 21 36 DE= -7.19D-11 DEPred=-1.07D-12 R= 6.75D+01 Trust test= 6.75D+01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00365 0.00483 0.00600 0.00967 Eigenvalues --- 0.01207 0.01465 0.01473 0.01614 0.01734 Eigenvalues --- 0.01771 0.01799 0.01945 0.01997 0.02011 Eigenvalues --- 0.02018 0.02045 0.02084 0.02088 0.02118 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02211 Eigenvalues --- 0.02229 0.02250 0.02319 0.02418 0.02440 Eigenvalues --- 0.02497 0.03607 0.04571 0.04833 0.05464 Eigenvalues --- 0.05977 0.06282 0.06346 0.07244 0.07655 Eigenvalues --- 0.07961 0.08065 0.09502 0.12833 0.13283 Eigenvalues --- 0.15461 0.15621 0.15741 0.15974 0.15993 Eigenvalues --- 0.16002 0.16004 0.16008 0.16051 0.16143 Eigenvalues --- 0.16367 0.17149 0.19221 0.20041 0.22009 Eigenvalues --- 0.22819 0.22916 0.23012 0.23610 0.23836 Eigenvalues --- 0.23974 0.24370 0.24486 0.24812 0.24971 Eigenvalues --- 0.25018 0.25145 0.25468 0.25546 0.25790 Eigenvalues --- 0.26173 0.27872 0.31268 0.32818 0.33855 Eigenvalues --- 0.34354 0.34684 0.35012 0.35060 0.35311 Eigenvalues --- 0.35383 0.35406 0.35482 0.35577 0.35673 Eigenvalues --- 0.35904 0.36014 0.36429 0.36884 0.38489 Eigenvalues --- 0.39275 0.39636 0.40580 0.41360 0.41932 Eigenvalues --- 0.42819 0.43108 0.44203 0.44394 0.44990 Eigenvalues --- 0.45218 0.45927 0.46087 0.46133 0.48319 Eigenvalues --- 0.48511 0.49536 0.50587 0.50897 0.51125 Eigenvalues --- 0.52254 0.53026 0.54099 0.54837 0.56122 Eigenvalues --- 0.58907 0.64953 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.11425525D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14550623D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12582 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00004 -0.00004 -3.08220 D80 0.05914 -0.00000 0.00000 -0.00004 -0.00004 0.05910 D81 0.07005 -0.00000 0.00000 -0.00004 -0.00004 0.07001 D82 -3.07184 -0.00000 0.00000 -0.00004 -0.00004 -3.07188 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.881098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322857 7.730770 2 9 0 -0.341230 7.440006 1.383433 3 9 0 2.915613 10.185427 4.810312 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734690 5.741368 4.992849 6 7 0 5.232851 6.059830 1.634853 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244869 7.411630 1.444662 12 6 0 4.921532 5.954225 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434391 8.130198 2.248612 18 6 0 0.408381 9.530894 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078967 6.425110 12.174337 27 6 0 0.735723 6.900970 13.432912 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760062 9.173037 12.568965 30 6 0 1.102853 8.687301 11.314414 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470375 7.872769 0.493099 33 1 0 4.800229 5.041092 3.478766 34 1 0 1.170416 6.336586 3.133240 35 1 0 -0.299876 10.041782 1.588200 36 1 0 2.529005 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205090 5.356366 12.040289 39 1 0 0.594247 6.212617 14.258576 40 1 0 0.635121 10.238383 12.727930 41 1 0 1.248133 9.369639 10.485589 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966922 6.935409 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263151 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931175 8.470072 7.353274 7.243704 27 C 6.089553 12.109514 9.480971 8.694654 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372439 8.115913 8.444486 8.373994 30 C 5.031517 10.112641 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968192 8.861055 7.200733 7.077790 39 H 6.775663 12.967302 10.509123 9.480374 9.347534 40 H 7.177183 11.725263 8.239668 9.071439 9.014637 41 H 4.982830 9.439216 5.971162 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484356 3.731347 4.842387 27 C 12.654085 11.772824 10.752138 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624839 8.788621 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246764 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179930 10.610669 9.459438 4.089912 5.640755 39 H 13.449847 12.676769 11.608869 5.838483 3.496053 40 H 12.714393 11.289557 10.589815 4.864373 3.502419 41 H 10.255162 8.880062 8.148473 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552225 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380813 8.594377 9.504699 28 C 13.087448 11.803322 9.640253 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960496 8.632862 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524376 9.870846 8.192017 7.386674 8.451990 39 H 13.684383 12.143336 10.262609 9.484601 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081145 6.733444 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350732 25 C 7.919943 8.925709 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432528 9.805122 8.779326 27 C 10.277079 11.255682 11.504886 10.834538 9.862495 28 C 10.513568 11.392124 11.470913 10.709932 9.815244 29 C 9.562308 10.378018 10.343708 9.514394 8.658689 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078571 5.339403 5.604985 5.492786 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098344 10.206129 10.684447 10.143431 9.078609 39 H 11.160907 12.163138 12.472105 11.843011 10.861083 40 H 9.972174 10.691158 10.516772 9.626181 8.858103 41 H 7.563342 8.369359 8.292362 7.409972 6.523690 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034329 13.027059 11.697844 33 H 9.559092 10.911662 11.471527 10.771612 9.400149 34 H 9.041993 10.324278 10.700811 9.861376 8.512463 35 H 11.271549 12.297738 12.209850 11.065956 9.919753 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491169 9.599411 8.570650 7.283325 43 H 7.720249 8.969588 9.325621 8.504984 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274452 3.869526 0.000000 35 H 13.418124 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564335 9.291076 8.960890 11.552671 39 H 2.677953 14.697656 11.630437 11.140935 13.266514 40 H 2.681273 13.366634 11.397675 10.371530 11.180629 41 H 4.606704 10.950698 8.969351 7.953771 9.056027 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340394 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518648 10.425845 8.902723 43 H 3.318123 6.060723 7.688007 9.794579 9.031572 41 42 43 41 H 0.000000 42 H 6.540125 0.000000 43 H 6.661173 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282846888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2976 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3152 466. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000172 -0.000000053 -0.000000118 2 9 -0.000000484 0.000000212 0.000000242 3 9 -0.000000257 0.000000179 0.000000106 4 8 -0.000000105 0.000000132 -0.000000143 5 1 -0.000000111 0.000000082 -0.000000060 6 7 -0.000000461 0.000000404 -0.000000371 7 7 -0.000000420 0.000000343 -0.000000226 8 7 -0.000000329 0.000000290 -0.000000245 9 7 0.000000162 -0.000000111 0.000000050 10 7 0.000000771 -0.000000578 0.000000281 11 6 -0.000000471 0.000000412 -0.000000288 12 6 -0.000000260 0.000000324 -0.000000343 13 6 -0.000000195 0.000000196 -0.000000217 14 6 -0.000000139 0.000000114 -0.000000069 15 6 -0.000000281 0.000000120 0.000000045 16 6 -0.000000361 0.000000168 0.000000060 17 6 -0.000000447 0.000000203 0.000000183 18 6 -0.000000502 0.000000161 0.000000272 19 6 -0.000000475 0.000000150 0.000000194 20 6 -0.000000378 0.000000138 0.000000080 21 6 -0.000000045 0.000000011 -0.000000021 22 6 0.000000081 -0.000000025 -0.000000029 23 6 0.000000305 -0.000000146 -0.000000069 24 6 0.000000285 -0.000000168 -0.000000022 25 6 0.000000404 -0.000000267 0.000000083 26 6 0.000000526 -0.000000313 0.000000022 27 6 0.000000639 -0.000000428 0.000000088 28 6 0.000000594 -0.000000430 0.000000175 29 6 0.000000450 -0.000000344 0.000000191 30 6 0.000000364 -0.000000292 0.000000147 31 6 0.000000676 -0.000000487 0.000000287 32 1 -0.000000600 0.000000477 -0.000000290 33 1 -0.000000216 0.000000281 -0.000000373 34 1 -0.000000292 0.000000166 0.000000029 35 1 -0.000000575 0.000000182 0.000000367 36 1 -0.000000079 0.000000045 0.000000036 37 1 0.000000398 -0.000000187 -0.000000105 38 1 0.000000566 -0.000000314 -0.000000029 39 1 0.000000728 -0.000000453 0.000000079 40 1 0.000000424 -0.000000365 0.000000288 41 1 0.000000252 -0.000000225 0.000000177 42 1 -0.000000215 0.000000213 -0.000000172 43 1 -0.000000101 0.000000184 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 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 18 19 21 37 DE= 3.59D-11 DEPred=-2.88D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00359 0.00486 0.00601 0.00966 Eigenvalues --- 0.01206 0.01465 0.01472 0.01614 0.01734 Eigenvalues --- 0.01771 0.01800 0.01945 0.01997 0.02011 Eigenvalues --- 0.02018 0.02044 0.02084 0.02088 0.02118 Eigenvalues --- 0.02127 0.02131 0.02159 0.02166 0.02212 Eigenvalues --- 0.02232 0.02251 0.02319 0.02419 0.02440 Eigenvalues --- 0.02499 0.03605 0.04571 0.04840 0.05472 Eigenvalues --- 0.06055 0.06280 0.06351 0.07301 0.07666 Eigenvalues --- 0.07961 0.08077 0.09505 0.12834 0.13275 Eigenvalues --- 0.15453 0.15626 0.15740 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16053 0.16144 Eigenvalues --- 0.16364 0.17152 0.19238 0.20027 0.22007 Eigenvalues --- 0.22825 0.22912 0.23011 0.23610 0.23834 Eigenvalues --- 0.23976 0.24369 0.24492 0.24810 0.24971 Eigenvalues --- 0.25019 0.25144 0.25470 0.25548 0.25790 Eigenvalues --- 0.26180 0.27872 0.31266 0.32810 0.33845 Eigenvalues --- 0.34349 0.34681 0.35011 0.35060 0.35311 Eigenvalues --- 0.35383 0.35406 0.35481 0.35578 0.35673 Eigenvalues --- 0.35905 0.36010 0.36424 0.36863 0.38494 Eigenvalues --- 0.39284 0.39636 0.40563 0.41374 0.41933 Eigenvalues --- 0.42807 0.43103 0.44203 0.44414 0.44994 Eigenvalues --- 0.45225 0.45931 0.46092 0.46140 0.48321 Eigenvalues --- 0.48507 0.49552 0.50591 0.50905 0.51123 Eigenvalues --- 0.52251 0.53027 0.54104 0.54838 0.56117 Eigenvalues --- 0.58902 0.64953 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.46305854D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02854695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00003 0.00003 -3.08217 D80 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D81 0.07001 0.00000 0.00000 0.00004 0.00004 0.07004 D82 -3.07188 0.00000 0.00000 0.00004 0.00004 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.880016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177170 5.322857 7.730768 2 9 0 -0.341227 7.440023 1.383427 3 9 0 2.915624 10.185427 4.810314 4 8 0 2.685852 5.923681 5.016326 5 1 0 1.734679 5.741373 4.992847 6 7 0 5.232847 6.059820 1.634855 7 7 0 4.966881 8.136988 2.516461 8 7 0 4.760960 7.180740 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068936 9.176325 15.990336 11 6 0 5.244872 7.411620 1.444665 12 6 0 4.921525 5.954216 2.915367 13 6 0 4.395558 7.545134 4.819535 14 6 0 2.882906 7.327504 5.122017 15 6 0 1.989006 8.115135 4.089764 16 6 0 1.184002 7.418089 3.178641 17 6 0 0.434395 8.130212 2.248608 18 6 0 0.408393 9.530908 2.237430 19 6 0 1.238088 10.186557 3.120790 20 6 0 2.025777 9.511053 4.009956 21 6 0 2.528753 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744780 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079006 6.425113 12.174346 27 6 0 0.735763 6.900971 13.432921 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760024 9.173033 12.568957 30 6 0 1.102816 8.687298 11.314406 31 6 0 0.218823 8.776015 14.936417 32 1 0 5.470381 7.872759 0.493103 33 1 0 4.800217 5.041083 3.478767 34 1 0 1.170411 6.336595 3.133237 35 1 0 -0.299860 10.041799 1.588197 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205162 5.356372 12.040305 39 1 0 0.594317 6.212621 14.258593 40 1 0 0.635054 10.238377 12.727916 41 1 0 1.248066 9.369634 10.485574 42 1 0 4.649539 8.594082 4.953664 43 1 0 4.966916 6.935398 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235571 4.859495 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320802 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712262 11.615454 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263152 12 C 5.578368 5.678999 5.051496 3.068094 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531001 17 C 6.400983 1.351476 4.116156 4.195008 3.863694 18 C 7.142341 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575773 8.617747 6.112432 4.933777 4.880474 25 C 4.013219 9.846909 7.108284 6.396277 6.319815 26 C 4.708112 10.931195 8.470071 7.353274 7.243710 27 C 6.089553 12.109533 9.480970 8.694655 8.577724 28 C 6.799367 12.318280 9.330440 9.185359 9.085956 29 C 6.343519 11.372430 8.115916 8.444486 8.373989 30 C 5.031517 10.112630 6.916204 7.057577 7.002844 31 C 8.226834 13.630189 10.573417 10.612740 10.506258 32 H 8.350511 5.895314 5.523905 5.657920 6.224626 33 H 5.003927 6.048124 5.638171 2.759276 3.490038 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259520 7.725529 5.255365 5.120914 38 H 4.417921 10.968225 8.861051 7.200733 7.077802 39 H 6.775662 12.967330 10.509121 9.480375 9.347542 40 H 7.177182 11.725244 8.239674 9.071438 9.014628 41 H 4.982830 9.439191 5.971168 6.622272 6.600842 42 H 4.952356 6.243891 2.357836 3.315273 4.078711 43 H 3.905425 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689533 12.123732 16 C 4.541070 3.907105 3.596370 5.630290 12.992335 17 C 5.261972 4.540398 4.593924 6.680200 13.790677 18 C 5.973851 4.775006 5.096956 6.927522 13.765754 19 C 5.932626 4.297655 4.643828 6.191730 12.975133 20 C 5.276117 3.573328 3.634121 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336076 9.381712 8.394089 2.446095 5.404887 26 C 11.334404 10.550869 9.484346 3.731346 4.842387 27 C 12.654077 11.772816 10.752129 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216908 10.946402 10.140505 4.228177 3.520372 30 C 10.846866 9.624847 8.788628 2.840130 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246764 3.703478 5.833055 13.225167 35 H 6.816830 5.677019 6.109494 7.846723 14.429968 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924778 7.692352 3.348816 7.729695 38 H 11.179914 10.610653 9.459420 4.089910 5.640755 39 H 13.449835 12.676757 11.608856 5.838482 3.496052 40 H 12.714403 11.289569 10.589827 4.864374 3.502419 41 H 10.255173 8.880077 8.148487 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441166 9.063230 7.018711 6.190330 7.090912 26 C 11.552216 10.035706 8.145380 7.335102 8.309317 27 C 12.818390 11.359397 9.380803 8.594375 9.504705 28 C 13.087448 11.803321 9.640251 8.875935 9.654964 29 C 12.122967 10.994121 8.713249 7.960498 8.632860 30 C 10.779414 9.622689 7.370891 6.585092 7.301244 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703657 7.930061 6.572363 5.720983 6.872481 38 H 11.524360 9.870829 8.191997 7.386670 8.451999 39 H 13.684371 12.143323 10.262594 9.484600 10.438861 40 H 12.512104 11.533170 9.161738 8.448416 8.997723 41 H 10.077019 9.081158 6.733461 5.967474 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514918 4.320934 23 C 6.514690 7.713447 8.313157 7.841737 6.714589 24 C 6.613583 7.707744 8.078414 7.443881 6.350734 25 C 7.919946 8.925714 9.174700 8.480115 7.460699 26 C 9.050952 10.091737 10.432544 9.805134 8.779332 27 C 10.277090 11.255697 11.504901 10.834549 9.862501 28 C 10.513571 11.392128 11.470918 10.709937 9.815247 29 C 9.562302 10.378011 10.343702 9.514391 8.658688 30 C 8.234570 9.107459 9.142504 8.330751 7.408469 31 C 11.875219 12.706063 12.722817 11.943097 11.099230 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375346 8.579324 9.256440 8.854201 7.743560 38 H 9.098363 10.206155 10.684472 10.143447 9.078617 39 H 11.160924 12.163160 12.472127 11.843026 10.861090 40 H 9.972163 10.691142 10.516758 9.626173 8.858100 41 H 7.563326 8.369339 8.292342 7.409960 6.523684 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681783 5.301902 6.654011 7.250960 8.699097 34 H 3.901881 4.645475 6.324651 6.650971 8.023773 35 H 6.056907 7.134464 9.251461 8.982976 10.017462 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874211 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637705 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226286 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563093 13.813033 14.034329 13.027065 11.697850 33 H 9.559082 10.911652 11.471525 10.771616 9.400154 34 H 9.042005 10.324289 10.700814 9.861370 8.512456 35 H 11.271568 12.297756 12.209857 11.065949 9.919744 36 H 6.274997 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342145 9.491158 9.599411 8.570660 7.283335 43 H 7.720231 8.969573 9.325619 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090134 5.274453 3.869526 0.000000 35 H 13.418131 6.260963 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267142 7.078668 10.180001 38 H 4.588496 12.564321 9.291057 8.960910 11.552700 39 H 2.677953 14.697645 11.630423 11.140952 13.266541 40 H 2.681273 13.366645 11.397684 10.371518 11.180611 41 H 4.606705 10.950710 8.969362 7.953755 9.056004 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701584 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675241 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518625 10.425828 8.902741 43 H 3.318124 6.060719 7.687977 9.794557 9.031590 41 42 43 41 H 0.000000 42 H 6.540147 0.000000 43 H 6.661196 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282066661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2788 106. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000041 -0.000000121 2 9 -0.000000518 0.000000178 0.000000201 3 9 -0.000000306 0.000000129 0.000000061 4 8 -0.000000107 0.000000124 -0.000000142 5 1 -0.000000104 0.000000082 -0.000000058 6 7 -0.000000415 0.000000412 -0.000000360 7 7 -0.000000419 0.000000355 -0.000000226 8 7 -0.000000295 0.000000290 -0.000000274 9 7 0.000000164 -0.000000104 0.000000018 10 7 0.000000770 -0.000000571 0.000000293 11 6 -0.000000505 0.000000399 -0.000000286 12 6 -0.000000304 0.000000316 -0.000000347 13 6 -0.000000206 0.000000208 -0.000000203 14 6 -0.000000148 0.000000139 -0.000000093 15 6 -0.000000278 0.000000151 0.000000049 16 6 -0.000000304 0.000000155 0.000000113 17 6 -0.000000449 0.000000172 0.000000190 18 6 -0.000000503 0.000000214 0.000000266 19 6 -0.000000439 0.000000165 0.000000239 20 6 -0.000000337 0.000000139 0.000000118 21 6 -0.000000055 0.000000058 -0.000000034 22 6 0.000000077 -0.000000041 -0.000000016 23 6 0.000000314 -0.000000146 -0.000000076 24 6 0.000000303 -0.000000193 0.000000026 25 6 0.000000384 -0.000000257 0.000000065 26 6 0.000000529 -0.000000325 0.000000037 27 6 0.000000611 -0.000000395 0.000000097 28 6 0.000000587 -0.000000420 0.000000187 29 6 0.000000467 -0.000000362 0.000000229 30 6 0.000000363 -0.000000275 0.000000161 31 6 0.000000698 -0.000000518 0.000000213 32 1 -0.000000601 0.000000473 -0.000000284 33 1 -0.000000213 0.000000290 -0.000000379 34 1 -0.000000300 0.000000159 0.000000022 35 1 -0.000000591 0.000000187 0.000000354 36 1 -0.000000081 0.000000023 0.000000041 37 1 0.000000400 -0.000000183 -0.000000111 38 1 0.000000549 -0.000000311 -0.000000032 39 1 0.000000724 -0.000000455 0.000000065 40 1 0.000000435 -0.000000375 0.000000281 41 1 0.000000265 -0.000000226 0.000000182 42 1 -0.000000223 0.000000193 -0.000000178 43 1 -0.000000097 0.000000185 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 0.000000011 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 18 19 21 38 DE= 3.64D-12 DEPred=-1.88D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00371 0.00480 0.00595 0.00964 Eigenvalues --- 0.01207 0.01465 0.01472 0.01614 0.01734 Eigenvalues --- 0.01772 0.01800 0.01946 0.01995 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02088 0.02118 Eigenvalues --- 0.02127 0.02132 0.02159 0.02166 0.02212 Eigenvalues --- 0.02229 0.02250 0.02320 0.02418 0.02439 Eigenvalues --- 0.02498 0.03602 0.04574 0.04833 0.05457 Eigenvalues --- 0.05916 0.06283 0.06338 0.07222 0.07654 Eigenvalues --- 0.07962 0.08062 0.09501 0.12833 0.13276 Eigenvalues --- 0.15450 0.15620 0.15737 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16054 0.16145 Eigenvalues --- 0.16366 0.17150 0.19215 0.20038 0.22006 Eigenvalues --- 0.22821 0.22907 0.23011 0.23610 0.23833 Eigenvalues --- 0.23975 0.24370 0.24497 0.24813 0.24972 Eigenvalues --- 0.25017 0.25140 0.25483 0.25552 0.25790 Eigenvalues --- 0.26182 0.27877 0.31268 0.32815 0.33851 Eigenvalues --- 0.34344 0.34680 0.35011 0.35061 0.35312 Eigenvalues --- 0.35383 0.35406 0.35481 0.35579 0.35675 Eigenvalues --- 0.35905 0.36008 0.36425 0.36871 0.38492 Eigenvalues --- 0.39288 0.39654 0.40565 0.41373 0.41933 Eigenvalues --- 0.42808 0.43104 0.44206 0.44409 0.45000 Eigenvalues --- 0.45228 0.45930 0.46095 0.46150 0.48320 Eigenvalues --- 0.48500 0.49550 0.50592 0.50913 0.51134 Eigenvalues --- 0.52252 0.53027 0.54109 0.54833 0.56115 Eigenvalues --- 0.58899 0.64946 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.10588296D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20546222D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 -0.00006 -0.00006 0.06998 D82 -3.07185 -0.00000 0.00000 -0.00006 -0.00006 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.025130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322856 7.730771 2 9 0 -0.341231 7.439994 1.383436 3 9 0 2.915607 10.185427 4.810310 4 8 0 2.685868 5.923680 5.016329 5 1 0 1.734697 5.741365 4.992850 6 7 0 5.232854 6.059837 1.634851 7 7 0 4.966874 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411636 1.444660 12 6 0 4.921536 5.954231 2.915364 13 6 0 4.395561 7.545146 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178646 17 6 0 0.434388 8.130190 2.248614 18 6 0 0.408374 9.530886 2.237435 19 6 0 1.238066 10.186542 3.120792 20 6 0 2.025763 9.511045 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078943 6.425109 12.174332 27 6 0 0.735699 6.900969 13.432906 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760086 9.173040 12.568970 30 6 0 1.102877 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872777 0.493098 33 1 0 4.800236 5.041098 3.478765 34 1 0 1.170420 6.336580 3.133243 35 1 0 -0.299885 10.041771 1.588203 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205045 5.356363 12.040279 39 1 0 0.594203 6.212615 14.258566 40 1 0 0.635164 10.238387 12.727939 41 1 0 1.248174 9.369642 10.485598 42 1 0 4.649534 8.594096 4.953660 43 1 0 4.966925 6.935415 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859495 7 N 6.549112 5.472251 3.696688 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931163 8.470073 7.353274 7.243700 27 C 6.089553 12.109503 9.480972 8.694654 8.577716 28 C 6.799368 12.318272 9.330437 9.185359 9.085956 29 C 6.343520 11.372445 8.115910 8.444487 8.373998 30 C 5.031517 10.112648 6.916198 7.057578 7.002854 31 C 8.226835 13.630182 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048123 5.638170 2.759276 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259511 7.725529 5.255364 5.120912 38 H 4.417922 10.968172 8.861057 7.200733 7.077783 39 H 6.775663 12.967285 10.509124 9.480374 9.347529 40 H 7.177183 11.725276 8.239664 9.071439 9.014642 41 H 4.982831 9.439232 5.971158 6.622274 6.600861 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593924 6.680196 13.790671 18 C 5.973851 4.775006 5.096956 6.927517 13.765746 19 C 5.932625 4.297655 4.643828 6.191726 12.975126 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884903 4.870828 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334419 10.550884 9.484362 3.731348 4.842387 27 C 12.654091 11.772828 10.752143 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216900 10.946390 10.140495 4.228176 3.520372 30 C 10.846858 9.624835 8.788617 2.840128 4.845253 31 C 14.472379 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833053 13.225164 35 H 6.816830 5.677019 6.109494 7.846717 14.429958 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692356 3.348816 7.729698 38 H 11.179940 10.610679 9.459450 4.089914 5.640754 39 H 13.449855 12.676776 11.608878 5.838484 3.496053 40 H 12.714387 11.289549 10.589808 4.864372 3.502419 41 H 10.255155 8.880053 8.148463 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552230 10.035723 8.145398 7.335104 8.309307 27 C 12.818402 11.359412 9.380819 8.594377 9.504695 28 C 13.087449 11.803324 9.640253 8.875935 9.654961 29 C 12.122957 10.994113 8.713237 7.960495 8.632863 30 C 10.779404 9.622680 7.370878 6.585090 7.301248 31 C 14.462023 13.213012 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872478 38 H 11.524385 9.870858 8.192030 7.386676 8.451985 39 H 13.684390 12.143344 10.262618 9.484603 10.438847 40 H 12.512085 11.533153 9.161716 8.448411 8.997731 41 H 10.076998 9.081138 6.733433 5.967469 6.559672 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050933 10.091711 10.432518 9.805115 8.779322 27 C 10.277073 11.255672 11.504877 10.834531 9.862492 28 C 10.513566 11.392121 11.470909 10.709929 9.815242 29 C 9.562311 10.378023 10.343712 9.514396 8.658689 30 C 8.234581 9.107473 9.142516 8.330757 7.408471 31 C 11.875214 12.706056 12.722808 11.943089 11.099225 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854195 7.743557 38 H 9.098332 10.206113 10.684432 10.143421 9.078604 39 H 11.160898 12.163124 12.472091 11.843002 10.861078 40 H 9.972181 10.691168 10.516781 9.626186 8.858104 41 H 7.563351 8.369372 8.292374 7.409980 6.523693 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654017 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925865 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130776 43 H 2.765979 3.475565 5.226295 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027055 11.697840 33 H 9.559100 10.911668 11.471529 10.771610 9.400146 34 H 9.041985 10.324271 10.700810 9.861381 8.512467 35 H 11.271537 12.297726 12.209847 11.065960 9.919758 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599412 8.570644 7.283318 43 H 7.720260 8.969598 9.325623 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418120 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078663 10.179992 38 H 4.588495 12.564344 9.291088 8.960877 11.552652 39 H 2.677953 14.697663 11.630446 11.140925 13.266497 40 H 2.681273 13.366626 11.397669 10.371538 11.180640 41 H 4.606704 10.950690 8.969344 7.953781 9.056041 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518662 10.425855 8.902712 43 H 3.318123 6.060726 7.688026 9.794593 9.031560 41 42 43 41 H 0.000000 42 H 6.540111 0.000000 43 H 6.661158 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283200190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000047 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2458 2063. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000178 -0.000000054 -0.000000131 2 9 -0.000000484 0.000000215 0.000000244 3 9 -0.000000285 0.000000159 0.000000082 4 8 -0.000000117 0.000000126 -0.000000147 5 1 -0.000000096 0.000000086 -0.000000058 6 7 -0.000000492 0.000000393 -0.000000371 7 7 -0.000000409 0.000000341 -0.000000221 8 7 -0.000000353 0.000000280 -0.000000242 9 7 0.000000158 -0.000000118 0.000000060 10 7 0.000000769 -0.000000577 0.000000285 11 6 -0.000000458 0.000000420 -0.000000292 12 6 -0.000000222 0.000000328 -0.000000336 13 6 -0.000000189 0.000000203 -0.000000218 14 6 -0.000000141 0.000000088 -0.000000039 15 6 -0.000000298 0.000000182 0.000000028 16 6 -0.000000372 0.000000168 0.000000053 17 6 -0.000000445 0.000000166 0.000000178 18 6 -0.000000509 0.000000158 0.000000265 19 6 -0.000000433 0.000000149 0.000000236 20 6 -0.000000361 0.000000151 0.000000091 21 6 -0.000000044 0.000000009 -0.000000008 22 6 0.000000085 -0.000000018 -0.000000046 23 6 0.000000300 -0.000000140 -0.000000058 24 6 0.000000278 -0.000000154 -0.000000026 25 6 0.000000411 -0.000000268 0.000000078 26 6 0.000000526 -0.000000317 0.000000024 27 6 0.000000646 -0.000000430 0.000000089 28 6 0.000000595 -0.000000427 0.000000172 29 6 0.000000444 -0.000000345 0.000000183 30 6 0.000000361 -0.000000289 0.000000148 31 6 0.000000674 -0.000000485 0.000000294 32 1 -0.000000601 0.000000478 -0.000000294 33 1 -0.000000216 0.000000286 -0.000000374 34 1 -0.000000292 0.000000165 0.000000027 35 1 -0.000000586 0.000000190 0.000000355 36 1 -0.000000075 0.000000039 0.000000031 37 1 0.000000397 -0.000000193 -0.000000100 38 1 0.000000574 -0.000000317 -0.000000032 39 1 0.000000732 -0.000000454 0.000000080 40 1 0.000000421 -0.000000367 0.000000286 41 1 0.000000248 -0.000000228 0.000000174 42 1 -0.000000211 0.000000215 -0.000000171 43 1 -0.000000108 0.000000184 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 0.000000015 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 18 19 21 39 DE= -7.73D-12 DEPred=-5.03D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00358 0.00488 0.00600 0.00964 Eigenvalues --- 0.01206 0.01466 0.01472 0.01614 0.01734 Eigenvalues --- 0.01771 0.01801 0.01945 0.01995 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02088 0.02118 Eigenvalues --- 0.02127 0.02132 0.02159 0.02166 0.02213 Eigenvalues --- 0.02233 0.02251 0.02320 0.02419 0.02439 Eigenvalues --- 0.02502 0.03601 0.04572 0.04846 0.05475 Eigenvalues --- 0.06090 0.06281 0.06347 0.07327 0.07666 Eigenvalues --- 0.07961 0.08087 0.09507 0.12834 0.13267 Eigenvalues --- 0.15442 0.15627 0.15739 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16056 0.16147 Eigenvalues --- 0.16364 0.17152 0.19245 0.20029 0.22006 Eigenvalues --- 0.22834 0.22906 0.23011 0.23610 0.23831 Eigenvalues --- 0.23977 0.24370 0.24504 0.24809 0.24971 Eigenvalues --- 0.25020 0.25141 0.25483 0.25554 0.25791 Eigenvalues --- 0.26189 0.27876 0.31262 0.32814 0.33843 Eigenvalues --- 0.34339 0.34672 0.35011 0.35062 0.35312 Eigenvalues --- 0.35383 0.35406 0.35480 0.35579 0.35678 Eigenvalues --- 0.35904 0.36004 0.36423 0.36853 0.38501 Eigenvalues --- 0.39300 0.39651 0.40559 0.41389 0.41934 Eigenvalues --- 0.42812 0.43107 0.44205 0.44411 0.45004 Eigenvalues --- 0.45236 0.45935 0.46097 0.46162 0.48324 Eigenvalues --- 0.48502 0.49549 0.50590 0.50919 0.51133 Eigenvalues --- 0.52249 0.53030 0.54111 0.54830 0.56089 Eigenvalues --- 0.58896 0.64948 1.25755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.31385252D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97929895D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00001 0.00001 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23100 D49 2.25737 0.00000 0.00000 0.00001 0.00001 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08222 0.00000 0.00000 0.00007 0.00007 -3.08215 D80 0.05908 0.00000 0.00000 0.00007 0.00007 0.05915 D81 0.06998 0.00000 0.00000 0.00007 0.00007 0.07006 D82 -3.07190 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.965264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322857 7.730767 2 9 0 -0.341225 7.440031 1.383425 3 9 0 2.915628 10.185426 4.810315 4 8 0 2.685847 5.923681 5.016325 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059817 1.634855 7 7 0 4.966883 8.136984 2.516463 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990337 11 6 0 5.244874 7.411616 1.444666 12 6 0 4.921522 5.954212 2.915367 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434398 8.130217 2.248606 18 6 0 0.408398 9.530913 2.237428 19 6 0 1.238094 10.186560 3.120789 20 6 0 2.025781 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079023 6.425114 12.174350 27 6 0 0.735780 6.900972 13.432926 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760008 9.173032 12.568954 30 6 0 1.102799 8.687297 11.314402 31 6 0 0.218823 8.776014 14.936418 32 1 0 5.470385 7.872755 0.493105 33 1 0 4.800211 5.041080 3.478767 34 1 0 1.170409 6.336599 3.133235 35 1 0 -0.299853 10.041807 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589664 4.602992 9.983520 38 1 0 1.205194 5.356374 12.040312 39 1 0 0.594348 6.212622 14.258600 40 1 0 0.635025 10.238374 12.727910 41 1 0 1.248037 9.369632 10.485568 42 1 0 4.649540 8.594078 4.953665 43 1 0 4.966913 6.935393 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712265 11.615455 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575772 8.617749 6.112433 4.933777 4.880474 25 C 4.013218 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931205 8.470070 7.353274 7.243713 27 C 6.089552 12.109541 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372426 8.115918 8.444486 8.373987 30 C 5.031517 10.112625 6.916205 7.057576 7.002842 31 C 8.226834 13.630192 10.573418 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259523 7.725529 5.255365 5.120915 38 H 4.417921 10.968240 8.861049 7.200733 7.077807 39 H 6.775662 12.967343 10.509121 9.480375 9.347546 40 H 7.177182 11.725235 8.239677 9.071438 9.014624 41 H 4.982830 9.439180 5.971171 6.622272 6.600837 42 H 4.952355 6.243891 2.357836 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412795 15 C 4.557784 3.368011 2.990848 4.689533 12.123733 16 C 4.541070 3.907105 3.596370 5.630292 12.992337 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973851 4.775006 5.096956 6.927523 13.765757 19 C 5.932626 4.297655 4.643828 6.191732 12.975136 20 C 5.276116 3.573328 3.634121 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929899 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334400 10.550865 9.484341 3.731346 4.842388 27 C 12.654074 11.772813 10.752125 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846868 9.624850 8.788631 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163528 32 H 2.155636 2.101739 3.134292 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816830 5.677018 6.109494 7.846725 14.429972 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224711 8.924777 7.692351 3.348815 7.729694 38 H 11.179907 10.610645 9.459412 4.089909 5.640755 39 H 13.449830 12.676751 11.608850 5.838482 3.496052 40 H 12.714407 11.289575 10.589832 4.864375 3.502419 41 H 10.255178 8.880083 8.148494 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090914 26 C 11.552213 10.035702 8.145375 7.335101 8.309320 27 C 12.818387 11.359394 9.380799 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875936 9.654965 29 C 12.122969 10.994123 8.713252 7.960499 8.632859 30 C 10.779417 9.622691 7.370895 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524354 9.870821 8.191988 7.386669 8.452004 39 H 13.684366 12.143317 10.262588 9.484599 10.438864 40 H 12.512108 11.533174 9.161744 8.448417 8.997721 41 H 10.077025 9.081163 6.733469 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350735 25 C 7.919948 8.925716 9.174703 8.480117 7.460700 26 C 9.050958 10.091745 10.432552 9.805139 8.779334 27 C 10.277096 11.255704 11.504909 10.834554 9.862504 28 C 10.513573 11.392130 11.470921 10.709939 9.815249 29 C 9.562300 10.378009 10.343700 9.514390 8.658688 30 C 8.234568 9.107456 9.142502 8.330749 7.408468 31 C 11.875221 12.706065 12.722820 11.943099 11.099232 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579327 9.256442 8.854202 7.743561 38 H 9.098372 10.206166 10.684483 10.143454 9.078620 39 H 11.160931 12.163170 12.472137 11.843033 10.861094 40 H 9.972158 10.691136 10.516752 9.626170 8.858099 41 H 7.563320 8.369330 8.292334 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901882 4.645476 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251464 8.982978 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563089 13.813030 14.034328 13.027068 11.697853 33 H 9.559077 10.911648 11.471524 10.771619 9.400156 34 H 9.042010 10.324294 10.700815 9.861368 8.512453 35 H 11.271578 12.297765 12.209860 11.065946 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342139 9.491153 9.599410 8.570663 7.283340 43 H 7.720223 8.969567 9.325617 8.504998 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090136 5.274453 3.869525 0.000000 35 H 13.418134 6.260962 7.388653 4.275206 0.000000 36 H 8.652556 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078670 10.180003 38 H 4.588496 12.564315 9.291050 8.960919 11.552714 39 H 2.677953 14.697640 11.630417 11.140959 13.266553 40 H 2.681273 13.366649 11.397688 10.371513 11.180604 41 H 4.606705 10.950716 8.969368 7.953748 9.055994 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701583 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340390 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518615 10.425820 8.902748 43 H 3.318124 6.060717 7.687964 9.794547 9.031598 41 42 43 41 H 0.000000 42 H 6.540157 0.000000 43 H 6.661207 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281751968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000060 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 -0.000000044 -0.000000116 2 9 -0.000000507 0.000000185 0.000000211 3 9 -0.000000265 0.000000159 0.000000100 4 8 -0.000000100 0.000000132 -0.000000149 5 1 -0.000000114 0.000000076 -0.000000056 6 7 -0.000000419 0.000000411 -0.000000377 7 7 -0.000000408 0.000000350 -0.000000218 8 7 -0.000000304 0.000000304 -0.000000294 9 7 0.000000163 -0.000000094 -0.000000001 10 7 0.000000772 -0.000000573 0.000000287 11 6 -0.000000513 0.000000399 -0.000000275 12 6 -0.000000289 0.000000320 -0.000000334 13 6 -0.000000225 0.000000204 -0.000000216 14 6 -0.000000127 0.000000163 -0.000000113 15 6 -0.000000266 0.000000066 0.000000073 16 6 -0.000000300 0.000000156 0.000000110 17 6 -0.000000445 0.000000223 0.000000192 18 6 -0.000000497 0.000000212 0.000000285 19 6 -0.000000506 0.000000161 0.000000162 20 6 -0.000000360 0.000000132 0.000000103 21 6 -0.000000061 0.000000067 -0.000000053 22 6 0.000000065 -0.000000052 0.000000022 23 6 0.000000318 -0.000000156 -0.000000084 24 6 0.000000318 -0.000000200 0.000000036 25 6 0.000000373 -0.000000258 0.000000067 26 6 0.000000531 -0.000000332 0.000000032 27 6 0.000000602 -0.000000408 0.000000092 28 6 0.000000585 -0.000000423 0.000000191 29 6 0.000000478 -0.000000351 0.000000225 30 6 0.000000368 -0.000000275 0.000000152 31 6 0.000000694 -0.000000511 0.000000234 32 1 -0.000000603 0.000000470 -0.000000280 33 1 -0.000000212 0.000000284 -0.000000377 34 1 -0.000000301 0.000000160 0.000000026 35 1 -0.000000570 0.000000172 0.000000375 36 1 -0.000000084 0.000000033 0.000000045 37 1 0.000000401 -0.000000179 -0.000000116 38 1 0.000000540 -0.000000307 -0.000000031 39 1 0.000000720 -0.000000457 0.000000067 40 1 0.000000438 -0.000000367 0.000000283 41 1 0.000000271 -0.000000224 0.000000185 42 1 -0.000000220 0.000000191 -0.000000178 43 1 -0.000000096 0.000000183 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 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 0.000000020 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 18 19 21 40 DE= 3.37D-11 DEPred=-7.97D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00381 0.00474 0.00588 0.00963 Eigenvalues --- 0.01208 0.01466 0.01472 0.01614 0.01734 Eigenvalues --- 0.01772 0.01802 0.01946 0.01994 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02119 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02213 Eigenvalues --- 0.02228 0.02250 0.02321 0.02418 0.02439 Eigenvalues --- 0.02499 0.03598 0.04577 0.04830 0.05442 Eigenvalues --- 0.05822 0.06287 0.06330 0.07184 0.07649 Eigenvalues --- 0.07962 0.08061 0.09501 0.12833 0.13274 Eigenvalues --- 0.15442 0.15617 0.15738 0.15974 0.15993 Eigenvalues --- 0.16002 0.16004 0.16009 0.16056 0.16148 Eigenvalues --- 0.16366 0.17152 0.19202 0.20041 0.22004 Eigenvalues --- 0.22826 0.22902 0.23010 0.23610 0.23830 Eigenvalues --- 0.23975 0.24371 0.24507 0.24818 0.24972 Eigenvalues --- 0.25016 0.25136 0.25503 0.25558 0.25791 Eigenvalues --- 0.26190 0.27884 0.31272 0.32828 0.33853 Eigenvalues --- 0.34334 0.34677 0.35012 0.35060 0.35313 Eigenvalues --- 0.35383 0.35406 0.35482 0.35580 0.35680 Eigenvalues --- 0.35904 0.36005 0.36431 0.36866 0.38499 Eigenvalues --- 0.39301 0.39669 0.40569 0.41389 0.41934 Eigenvalues --- 0.42824 0.43098 0.44209 0.44413 0.45008 Eigenvalues --- 0.45229 0.45931 0.46099 0.46174 0.48327 Eigenvalues --- 0.48498 0.49564 0.50599 0.50922 0.51161 Eigenvalues --- 0.52252 0.53033 0.54118 0.54829 0.56093 Eigenvalues --- 0.58895 0.64940 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.08949548D-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: 0.40114 0.59886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 0.00000 -0.00000 2.70819 R44 2.62348 0.00000 -0.00000 0.00000 -0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 -0.00000 0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 0.00000 1.91092 A6 2.10906 -0.00000 -0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 -0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 0.00000 -0.00000 1.92818 A13 2.21353 0.00000 -0.00000 0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97282 0.00000 -0.00000 0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 -0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 0.00000 1.88019 A20 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94565 -0.00000 -0.00000 -0.00000 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2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 -0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 -0.00000 0.00000 -0.00000 2.00610 A46 1.95942 0.00000 -0.00000 0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 0.00000 1.94932 A50 2.09985 -0.00000 -0.00000 0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 -0.00000 0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 -0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 -0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 0.00000 2.10493 A60 2.06973 -0.00000 -0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 0.00000 2.09088 A64 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A69 2.09980 -0.00000 -0.00000 0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 -0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 -0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D4 3.13286 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0.00000 -0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 -0.00000 -0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 -0.00000 0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 -0.00000 0.00000 -0.01184 D29 3.13926 0.00000 -0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 -0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 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0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 -0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 -0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 -0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 -0.00000 0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 -0.00000 0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D76 3.13929 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0.00000 0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.133318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730770 2 9 0 -0.341230 7.440009 1.383432 3 9 0 2.915616 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016327 5 1 0 1.734688 5.741369 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180746 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395560 7.545140 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434391 8.130201 2.248612 18 6 0 0.408383 9.530897 2.237433 19 6 0 1.238077 10.186550 3.120791 20 6 0 2.025770 9.511049 4.009957 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078975 6.425111 12.174339 27 6 0 0.735731 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760054 9.173036 12.568963 30 6 0 1.102845 8.687300 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872767 0.493100 33 1 0 4.800227 5.041090 3.478766 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299873 10.041785 1.588201 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602991 9.983522 38 1 0 1.205105 5.356367 12.040292 39 1 0 0.594261 6.212618 14.258580 40 1 0 0.635108 10.238382 12.727927 41 1 0 1.248119 9.369638 10.485586 42 1 0 4.649537 8.594089 4.953661 43 1 0 4.966921 6.935407 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051496 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931178 8.470072 7.353274 7.243705 27 C 6.089553 12.109517 9.480971 8.694655 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115913 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657919 6.224625 33 H 5.003930 6.048125 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255365 5.120913 38 H 4.417922 10.968198 8.861054 7.200733 7.077792 39 H 6.775663 12.967307 10.509123 9.480374 9.347535 40 H 7.177183 11.725258 8.239669 9.071439 9.014635 41 H 4.982830 9.439210 5.971163 6.622273 6.600851 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775006 5.096957 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334412 10.550876 9.484354 3.731347 4.842388 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140500 4.228177 3.520372 30 C 10.846862 9.624841 8.788622 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179927 10.610666 9.459435 4.089912 5.640755 39 H 13.449845 12.676767 11.608867 5.838483 3.496053 40 H 12.714395 11.289559 10.589818 4.864373 3.502419 41 H 10.255164 8.880065 8.148476 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035715 8.145389 7.335103 8.309312 27 C 12.818396 11.359405 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640253 8.875935 9.654962 29 C 12.122962 10.994117 8.713243 7.960497 8.632861 30 C 10.779409 9.622685 7.370885 6.585091 7.301245 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524373 9.870843 8.192013 7.386673 8.451992 39 H 13.684380 12.143334 10.262606 9.484601 10.438854 40 H 12.512095 11.533162 9.161727 8.448413 8.997726 41 H 10.077009 9.081148 6.733448 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050942 10.091724 10.432531 9.805124 8.779327 27 C 10.277081 11.255684 11.504889 10.834540 9.862496 28 C 10.513568 11.392124 11.470913 10.709932 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658688 30 C 8.234575 9.107465 9.142510 8.330754 7.408469 31 C 11.875216 12.706058 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487842 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098347 10.206134 10.684452 10.143434 9.078610 39 H 11.160910 12.163142 12.472109 11.843013 10.861084 40 H 9.972171 10.691154 10.516768 9.626179 8.858102 41 H 7.563338 8.369355 8.292357 7.409969 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250963 8.699099 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874213 2.723821 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637705 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813038 14.034329 13.027061 11.697845 33 H 9.559091 10.911660 11.471527 10.771613 9.400150 34 H 9.041995 10.324280 10.700811 9.861375 8.512461 35 H 11.271552 12.297741 12.209851 11.065953 9.919750 36 H 6.274999 7.346105 7.333727 6.231868 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342156 9.491167 9.599412 8.570652 7.283327 43 H 7.720246 8.969586 9.325621 8.504987 7.178294 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869527 0.000000 35 H 13.418124 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564333 9.291072 8.960893 11.552676 39 H 2.677953 14.697654 11.630434 11.140938 13.266519 40 H 2.681273 13.366636 11.397677 10.371527 11.180624 41 H 4.606705 10.950701 8.969354 7.953767 9.056021 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518644 10.425842 8.902727 43 H 3.318123 6.060723 7.688002 9.794575 9.031576 41 42 43 41 H 0.000000 42 H 6.540130 0.000000 43 H 6.661178 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282538390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000038 -0.000000128 2 9 -0.000000501 0.000000196 0.000000221 3 9 -0.000000297 0.000000140 0.000000069 4 8 -0.000000111 0.000000122 -0.000000136 5 1 -0.000000099 0.000000086 -0.000000060 6 7 -0.000000417 0.000000402 -0.000000362 7 7 -0.000000425 0.000000346 -0.000000226 8 7 -0.000000294 0.000000285 -0.000000265 9 7 0.000000168 -0.000000105 0.000000024 10 7 0.000000767 -0.000000570 0.000000300 11 6 -0.000000497 0.000000417 -0.000000292 12 6 -0.000000311 0.000000322 -0.000000337 13 6 -0.000000188 0.000000198 -0.000000204 14 6 -0.000000158 0.000000125 -0.000000071 15 6 -0.000000280 0.000000149 0.000000039 16 6 -0.000000334 0.000000163 0.000000081 17 6 -0.000000450 0.000000178 0.000000191 18 6 -0.000000505 0.000000181 0.000000262 19 6 -0.000000444 0.000000161 0.000000231 20 6 -0.000000343 0.000000149 0.000000113 21 6 -0.000000050 0.000000036 -0.000000018 22 6 0.000000086 -0.000000034 -0.000000040 23 6 0.000000310 -0.000000157 -0.000000077 24 6 0.000000291 -0.000000173 0.000000014 25 6 0.000000394 -0.000000255 0.000000071 26 6 0.000000526 -0.000000324 0.000000060 27 6 0.000000621 -0.000000360 0.000000105 28 6 0.000000586 -0.000000418 0.000000196 29 6 0.000000447 -0.000000385 0.000000250 30 6 0.000000353 -0.000000264 0.000000171 31 6 0.000000711 -0.000000535 0.000000164 32 1 -0.000000599 0.000000474 -0.000000288 33 1 -0.000000214 0.000000289 -0.000000380 34 1 -0.000000297 0.000000163 0.000000024 35 1 -0.000000586 0.000000188 0.000000355 36 1 -0.000000080 0.000000027 0.000000037 37 1 0.000000399 -0.000000192 -0.000000103 38 1 0.000000562 -0.000000316 -0.000000034 39 1 0.000000733 -0.000000451 0.000000059 40 1 0.000000430 -0.000000383 0.000000275 41 1 0.000000257 -0.000000228 0.000000176 42 1 -0.000000220 0.000000202 -0.000000175 43 1 -0.000000102 0.000000188 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000008 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 18 19 21 41 DE= -5.46D-11 DEPred=-1.13D-11 R= 4.82D+00 Trust test= 4.82D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00071 0.00366 0.00486 0.00597 0.00963 Eigenvalues --- 0.01206 0.01466 0.01472 0.01614 0.01734 Eigenvalues --- 0.01772 0.01802 0.01946 0.01994 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02088 0.02119 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02214 Eigenvalues --- 0.02233 0.02251 0.02321 0.02419 0.02438 Eigenvalues --- 0.02504 0.03598 0.04575 0.04848 0.05473 Eigenvalues --- 0.06045 0.06286 0.06342 0.07295 0.07663 Eigenvalues --- 0.07961 0.08083 0.09509 0.12833 0.13273 Eigenvalues --- 0.15432 0.15627 0.15746 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16060 0.16148 Eigenvalues --- 0.16366 0.17155 0.19239 0.20057 0.22005 Eigenvalues --- 0.22838 0.22907 0.23011 0.23610 0.23828 Eigenvalues --- 0.23978 0.24372 0.24517 0.24817 0.24974 Eigenvalues --- 0.25020 0.25142 0.25503 0.25561 0.25791 Eigenvalues --- 0.26201 0.27883 0.31268 0.32831 0.33850 Eigenvalues --- 0.34331 0.34668 0.35011 0.35062 0.35312 Eigenvalues --- 0.35383 0.35406 0.35481 0.35581 0.35684 Eigenvalues --- 0.35904 0.36003 0.36431 0.36847 0.38525 Eigenvalues --- 0.39318 0.39660 0.40580 0.41390 0.41934 Eigenvalues --- 0.42836 0.43110 0.44208 0.44423 0.45014 Eigenvalues --- 0.45253 0.45937 0.46100 0.46194 0.48331 Eigenvalues --- 0.48502 0.49567 0.50595 0.50929 0.51161 Eigenvalues --- 0.52248 0.53037 0.54121 0.54827 0.56066 Eigenvalues --- 0.58897 0.64960 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.89961575D-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= 7.10023565D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08180 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08219 0.00000 0.00000 0.00002 0.00002 -3.08218 D80 0.05910 0.00000 0.00000 0.00002 0.00002 0.05912 D81 0.07001 0.00000 0.00000 0.00002 0.00002 0.07003 D82 -3.07188 0.00000 0.00000 0.00002 0.00002 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.995795D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322857 7.730769 2 9 0 -0.341228 7.440017 1.383430 3 9 0 2.915620 10.185427 4.810313 4 8 0 2.685855 5.923681 5.016327 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232848 6.059824 1.634854 7 7 0 4.966879 8.136991 2.516460 8 7 0 4.760961 7.180743 3.466587 9 7 0 1.865839 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411623 1.444664 12 6 0 4.921528 5.954219 2.915366 13 6 0 4.395559 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418086 3.178642 17 6 0 0.434394 8.130207 2.248610 18 6 0 0.408388 9.530903 2.237431 19 6 0 1.238083 10.186554 3.120791 20 6 0 2.025774 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078992 6.425112 12.174343 27 6 0 0.735749 6.900971 13.432918 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760037 9.173035 12.568960 30 6 0 1.102829 8.687299 11.314408 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872763 0.493102 33 1 0 4.800221 5.041086 3.478767 34 1 0 1.170413 6.336592 3.133238 35 1 0 -0.299866 10.041793 1.588198 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205138 5.356370 12.040299 39 1 0 0.594293 6.212619 14.258587 40 1 0 0.635077 10.238379 12.727921 41 1 0 1.248089 9.369635 10.485579 42 1 0 4.649538 8.594085 4.953663 43 1 0 4.966918 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747910 5.698569 4.235572 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712260 11.615453 11.772741 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578369 5.678999 5.051496 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575773 8.617745 6.112432 4.933777 4.880473 25 C 4.013219 9.846907 7.108283 6.396277 6.319814 26 C 4.708112 10.931188 8.470071 7.353274 7.243708 27 C 6.089553 12.109526 9.480971 8.694655 8.577722 28 C 6.799367 12.318277 9.330440 9.185359 9.085956 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916202 7.057577 7.002846 31 C 8.226834 13.630187 10.573416 10.612740 10.506258 32 H 8.350512 5.895314 5.523904 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255365 5.120914 38 H 4.417921 10.968213 8.861052 7.200733 7.077797 39 H 6.775662 12.967320 10.509122 9.480374 9.347539 40 H 7.177183 11.725250 8.239672 9.071439 9.014631 41 H 4.982830 9.439199 5.971166 6.622273 6.600846 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596370 5.630289 12.992334 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334407 10.550872 9.484349 3.731347 4.842387 27 C 12.654080 11.772819 10.752132 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946400 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788626 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338794 4.246765 3.703478 5.833054 13.225166 35 H 6.816830 5.677019 6.109494 7.846722 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348816 7.729695 38 H 11.179919 10.610658 9.459427 4.089911 5.640755 39 H 13.449840 12.676761 11.608861 5.838482 3.496052 40 H 12.714400 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880072 8.148482 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552219 10.035710 8.145384 7.335102 8.309315 27 C 12.818393 11.359401 9.380807 8.594376 9.504702 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122965 10.994119 8.713247 7.960498 8.632860 30 C 10.779412 9.622687 7.370889 6.585092 7.301244 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524366 9.870835 8.192004 7.386671 8.451996 39 H 13.684375 12.143327 10.262599 9.484600 10.438858 40 H 12.512100 11.533166 9.161733 8.448415 8.997725 41 H 10.077015 9.081153 6.733456 5.967473 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050948 10.091731 10.432539 9.805129 8.779329 27 C 10.277086 11.255691 11.504896 10.834545 9.862499 28 C 10.513570 11.392126 11.470916 10.709935 9.815246 29 C 9.562304 10.378013 10.343704 9.514392 8.658688 30 C 8.234572 9.107462 9.142507 8.330752 7.408469 31 C 11.875218 12.706061 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579323 9.256438 8.854200 7.743559 38 H 9.098356 10.206146 10.684463 10.143441 9.078614 39 H 11.160918 12.163152 12.472119 11.843020 10.861088 40 H 9.972166 10.691147 10.516762 9.626176 8.858101 41 H 7.563331 8.369346 8.292349 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637704 3.412164 41 H 4.485611 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387282 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563096 13.813035 14.034329 13.027063 11.697848 33 H 9.559086 10.911656 11.471526 10.771615 9.400152 34 H 9.042000 10.324285 10.700813 9.861372 8.512458 35 H 11.271561 12.297749 12.209854 11.065950 9.919746 36 H 6.274998 7.346104 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491162 9.599411 8.570656 7.283332 43 H 7.720238 8.969579 9.325620 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179998 38 H 4.588495 12.564326 9.291064 8.960903 11.552690 39 H 2.677953 14.697649 11.630428 11.140946 13.266531 40 H 2.681273 13.366641 11.397681 10.371522 11.180616 41 H 4.606704 10.950706 8.969359 7.953760 9.056011 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223912 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518633 10.425834 8.902735 43 H 3.318124 6.060721 7.687988 9.794565 9.031584 41 42 43 41 H 0.000000 42 H 6.540140 0.000000 43 H 6.661189 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282416719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000160 -0.000000052 -0.000000110 2 9 -0.000000515 0.000000183 0.000000206 3 9 -0.000000322 0.000000119 0.000000045 4 8 -0.000000100 0.000000113 -0.000000139 5 1 -0.000000106 0.000000088 -0.000000057 6 7 -0.000000419 0.000000410 -0.000000353 7 7 -0.000000420 0.000000364 -0.000000238 8 7 -0.000000298 0.000000278 -0.000000257 9 7 0.000000155 -0.000000128 0.000000068 10 7 0.000000770 -0.000000573 0.000000290 11 6 -0.000000500 0.000000403 -0.000000293 12 6 -0.000000303 0.000000312 -0.000000356 13 6 -0.000000194 0.000000204 -0.000000202 14 6 -0.000000148 0.000000109 -0.000000107 15 6 -0.000000269 0.000000177 0.000000058 16 6 -0.000000327 0.000000138 0.000000092 17 6 -0.000000459 0.000000166 0.000000176 18 6 -0.000000501 0.000000216 0.000000267 19 6 -0.000000428 0.000000151 0.000000252 20 6 -0.000000325 0.000000183 0.000000125 21 6 -0.000000051 0.000000055 -0.000000024 22 6 0.000000075 -0.000000051 -0.000000002 23 6 0.000000308 -0.000000115 -0.000000067 24 6 0.000000293 -0.000000185 0.000000010 25 6 0.000000395 -0.000000264 0.000000055 26 6 0.000000541 -0.000000320 -0.000000018 27 6 0.000000631 -0.000000495 0.000000072 28 6 0.000000592 -0.000000422 0.000000171 29 6 0.000000477 -0.000000307 0.000000142 30 6 0.000000373 -0.000000315 0.000000130 31 6 0.000000660 -0.000000466 0.000000351 32 1 -0.000000601 0.000000474 -0.000000285 33 1 -0.000000213 0.000000291 -0.000000377 34 1 -0.000000299 0.000000154 0.000000021 35 1 -0.000000594 0.000000188 0.000000350 36 1 -0.000000082 0.000000041 0.000000038 37 1 0.000000405 -0.000000170 -0.000000122 38 1 0.000000548 -0.000000300 -0.000000025 39 1 0.000000718 -0.000000462 0.000000090 40 1 0.000000430 -0.000000354 0.000000294 41 1 0.000000262 -0.000000228 0.000000192 42 1 -0.000000221 0.000000206 -0.000000175 43 1 -0.000000099 0.000000183 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 0.000000017 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 18 19 21 42 Trust test= 0.00D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00372 0.00481 0.00591 0.00961 Eigenvalues --- 0.01207 0.01466 0.01473 0.01614 0.01735 Eigenvalues --- 0.01772 0.01803 0.01946 0.01991 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02088 0.02119 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02215 Eigenvalues --- 0.02231 0.02251 0.02322 0.02419 0.02438 Eigenvalues --- 0.02503 0.03597 0.04576 0.04842 0.05460 Eigenvalues --- 0.05913 0.06287 0.06334 0.07228 0.07652 Eigenvalues --- 0.07962 0.08072 0.09504 0.12833 0.13271 Eigenvalues --- 0.15431 0.15622 0.15738 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16058 0.16149 Eigenvalues --- 0.16370 0.17158 0.19221 0.20067 0.22002 Eigenvalues --- 0.22833 0.22893 0.23011 0.23610 0.23827 Eigenvalues --- 0.23978 0.24371 0.24519 0.24816 0.24973 Eigenvalues --- 0.25018 0.25136 0.25515 0.25562 0.25792 Eigenvalues --- 0.26200 0.27886 0.31272 0.32821 0.33857 Eigenvalues --- 0.34327 0.34672 0.35011 0.35064 0.35313 Eigenvalues --- 0.35383 0.35406 0.35482 0.35582 0.35686 Eigenvalues --- 0.35904 0.36002 0.36425 0.36859 0.38511 Eigenvalues --- 0.39321 0.39658 0.40574 0.41418 0.41934 Eigenvalues --- 0.42833 0.43124 0.44209 0.44414 0.45018 Eigenvalues --- 0.45241 0.45938 0.46102 0.46204 0.48330 Eigenvalues --- 0.48498 0.49558 0.50590 0.50935 0.51167 Eigenvalues --- 0.52248 0.53043 0.54128 0.54822 0.56053 Eigenvalues --- 0.58890 0.64938 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.99107424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21941141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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-0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00004 -0.00004 -3.08222 D80 0.05912 -0.00000 0.00000 -0.00004 -0.00004 0.05908 D81 0.07003 -0.00000 0.00000 -0.00005 -0.00005 0.06998 D82 -3.07186 -0.00000 0.00000 -0.00005 -0.00005 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.369069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322856 7.730771 2 9 0 -0.341232 7.439994 1.383437 3 9 0 2.915607 10.185427 4.810310 4 8 0 2.685868 5.923680 5.016329 5 1 0 1.734697 5.741365 4.992851 6 7 0 5.232854 6.059837 1.634851 7 7 0 4.966873 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411637 1.444660 12 6 0 4.921536 5.954231 2.915364 13 6 0 4.395561 7.545146 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089766 16 6 0 1.184002 7.418074 3.178646 17 6 0 0.434387 8.130189 2.248614 18 6 0 0.408373 9.530885 2.237435 19 6 0 1.238066 10.186542 3.120792 20 6 0 2.025763 9.511045 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078941 6.425109 12.174331 27 6 0 0.735697 6.900968 13.432906 28 6 0 0.573058 8.281291 13.638889 29 6 0 0.760087 9.173040 12.568970 30 6 0 1.102878 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470371 7.872777 0.493097 33 1 0 4.800236 5.041098 3.478765 34 1 0 1.170420 6.336579 3.133243 35 1 0 -0.299886 10.041770 1.588203 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205043 5.356362 12.040278 39 1 0 0.594201 6.212614 14.258566 40 1 0 0.635166 10.238387 12.727940 41 1 0 1.248177 9.369642 10.485598 42 1 0 4.649534 8.594096 4.953659 43 1 0 4.966926 6.935416 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859495 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615451 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846900 7.108283 6.396278 6.319814 26 C 4.708113 10.931161 8.470073 7.353274 7.243700 27 C 6.089553 12.109501 9.480972 8.694654 8.577716 28 C 6.799368 12.318271 9.330438 9.185359 9.085956 29 C 6.343520 11.372445 8.115910 8.444487 8.373998 30 C 5.031517 10.112648 6.916198 7.057578 7.002854 31 C 8.226835 13.630181 10.573414 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048124 5.638170 2.759276 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228957 3.386123 3.642837 37 H 2.436853 9.259511 7.725529 5.255364 5.120912 38 H 4.417922 10.968171 8.861057 7.200733 7.077782 39 H 6.775663 12.967284 10.509125 9.480374 9.347528 40 H 7.177183 11.725277 8.239665 9.071439 9.014642 41 H 4.982831 9.439232 5.971158 6.622274 6.600861 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541070 3.907105 3.596371 5.630287 12.992330 17 C 5.261972 4.540398 4.593924 6.680196 13.790670 18 C 5.973851 4.775006 5.096957 6.927517 13.765746 19 C 5.932625 4.297655 4.643828 6.191726 12.975126 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334419 10.550884 9.484363 3.731348 4.842388 27 C 12.654091 11.772829 10.752144 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216900 10.946390 10.140495 4.228176 3.520372 30 C 10.846857 9.624835 8.788616 2.840128 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338795 4.246765 3.703478 5.833052 13.225164 35 H 6.816831 5.677019 6.109495 7.846717 14.429958 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692356 3.348816 7.729698 38 H 11.179940 10.610680 9.459450 4.089914 5.640755 39 H 13.449856 12.676777 11.608878 5.838484 3.496053 40 H 12.714387 11.289548 10.589807 4.864372 3.502419 41 H 10.255154 8.880052 8.148463 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017119 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879312 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552230 10.035723 8.145399 7.335104 8.309307 27 C 12.818402 11.359412 9.380819 8.594377 9.504695 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122957 10.994112 8.713237 7.960495 8.632863 30 C 10.779404 9.622680 7.370878 6.585090 7.301248 31 C 14.462024 13.213012 11.014151 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834807 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872477 38 H 11.524386 9.870858 8.192030 7.386676 8.451984 39 H 13.684390 12.143345 10.262618 9.484603 10.438847 40 H 12.512085 11.533153 9.161715 8.448411 8.997731 41 H 10.076998 9.081137 6.733433 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713439 8.313149 7.841731 6.714585 24 C 6.613577 7.707737 8.078407 7.443876 6.350731 25 C 7.919940 8.925706 9.174692 8.480108 7.460695 26 C 9.050932 10.091710 10.432517 9.805115 8.779322 27 C 10.277072 11.255672 11.504876 10.834531 9.862492 28 C 10.513566 11.392121 11.470909 10.709929 9.815242 29 C 9.562311 10.378023 10.343712 9.514396 8.658689 30 C 8.234581 9.107473 9.142516 8.330757 7.408471 31 C 11.875214 12.706056 12.722808 11.943089 11.099225 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854195 7.743557 38 H 9.098331 10.206112 10.684431 10.143420 9.078604 39 H 11.160897 12.163123 12.472091 11.843001 10.861078 40 H 9.972181 10.691168 10.516781 9.626186 8.858105 41 H 7.563352 8.369373 8.292374 7.409980 6.523693 42 H 4.067384 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654018 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650966 8.023768 35 H 6.056905 7.134459 9.251451 8.982967 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925865 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939013 7.130777 43 H 2.765979 3.475565 5.226295 5.387287 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027055 11.697840 33 H 9.559100 10.911668 11.471530 10.771610 9.400146 34 H 9.041984 10.324271 10.700810 9.861380 8.512467 35 H 11.271536 12.297725 12.209846 11.065960 9.919758 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491176 9.599412 8.570644 7.283318 43 H 7.720260 8.969598 9.325623 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418120 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078663 10.179992 38 H 4.588495 12.564345 9.291088 8.960876 11.552651 39 H 2.677953 14.697663 11.630446 11.140925 13.266496 40 H 2.681273 13.366626 11.397669 10.371538 11.180640 41 H 4.606705 10.950690 8.969344 7.953782 9.056042 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518663 10.425856 8.902712 43 H 3.318123 6.060726 7.688027 9.794594 9.031560 41 42 43 41 H 0.000000 42 H 6.540111 0.000000 43 H 6.661157 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283000174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000038 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2869 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.82D-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 0.000000174 -0.000000041 -0.000000129 2 9 -0.000000496 0.000000203 0.000000230 3 9 -0.000000267 0.000000168 0.000000098 4 8 -0.000000126 0.000000140 -0.000000143 5 1 -0.000000095 0.000000078 -0.000000060 6 7 -0.000000480 0.000000401 -0.000000379 7 7 -0.000000417 0.000000328 -0.000000217 8 7 -0.000000342 0.000000293 -0.000000241 9 7 0.000000171 -0.000000108 0.000000013 10 7 0.000000766 -0.000000569 0.000000304 11 6 -0.000000461 0.000000412 -0.000000290 12 6 -0.000000234 0.000000336 -0.000000337 13 6 -0.000000199 0.000000210 -0.000000214 14 6 -0.000000146 0.000000127 -0.000000042 15 6 -0.000000299 0.000000143 0.000000029 16 6 -0.000000335 0.000000175 0.000000092 17 6 -0.000000438 0.000000192 0.000000187 18 6 -0.000000512 0.000000164 0.000000266 19 6 -0.000000458 0.000000178 0.000000203 20 6 -0.000000369 0.000000098 0.000000094 21 6 -0.000000049 0.000000007 -0.000000007 22 6 0.000000090 -0.000000003 -0.000000064 23 6 0.000000308 -0.000000176 -0.000000073 24 6 0.000000284 -0.000000147 -0.000000015 25 6 0.000000400 -0.000000257 0.000000095 26 6 0.000000513 -0.000000317 0.000000062 27 6 0.000000624 -0.000000336 0.000000114 28 6 0.000000584 -0.000000414 0.000000209 29 6 0.000000438 -0.000000398 0.000000264 30 6 0.000000357 -0.000000266 0.000000176 31 6 0.000000719 -0.000000551 0.000000123 32 1 -0.000000601 0.000000477 -0.000000291 33 1 -0.000000216 0.000000283 -0.000000373 34 1 -0.000000294 0.000000171 0.000000025 35 1 -0.000000579 0.000000184 0.000000362 36 1 -0.000000075 0.000000018 0.000000031 37 1 0.000000394 -0.000000201 -0.000000093 38 1 0.000000571 -0.000000323 -0.000000034 39 1 0.000000735 -0.000000446 0.000000056 40 1 0.000000427 -0.000000387 0.000000275 41 1 0.000000252 -0.000000227 0.000000170 42 1 -0.000000212 0.000000198 -0.000000174 43 1 -0.000000106 0.000000184 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000015 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 18 19 21 43 DE= -1.82D-11 DEPred=-3.37D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00071 0.00364 0.00486 0.00594 0.00961 Eigenvalues --- 0.01207 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01804 0.01946 0.01991 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02088 0.02119 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02215 Eigenvalues --- 0.02234 0.02252 0.02322 0.02419 0.02438 Eigenvalues --- 0.02505 0.03596 0.04576 0.04851 0.05473 Eigenvalues --- 0.06020 0.06285 0.06334 0.07296 0.07659 Eigenvalues --- 0.07962 0.08082 0.09508 0.12833 0.13265 Eigenvalues --- 0.15425 0.15627 0.15738 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16062 0.16150 Eigenvalues --- 0.16367 0.17161 0.19239 0.20056 0.22001 Eigenvalues --- 0.22841 0.22890 0.23011 0.23610 0.23826 Eigenvalues --- 0.23979 0.24372 0.24525 0.24813 0.24973 Eigenvalues --- 0.25019 0.25136 0.25518 0.25563 0.25792 Eigenvalues --- 0.26206 0.27887 0.31274 0.32814 0.33847 Eigenvalues --- 0.34322 0.34666 0.35010 0.35061 0.35313 Eigenvalues --- 0.35383 0.35406 0.35482 0.35582 0.35684 Eigenvalues --- 0.35903 0.35999 0.36420 0.36850 0.38516 Eigenvalues --- 0.39331 0.39654 0.40577 0.41413 0.41934 Eigenvalues --- 0.42831 0.43125 0.44209 0.44415 0.45023 Eigenvalues --- 0.45259 0.45939 0.46102 0.46221 0.48333 Eigenvalues --- 0.48497 0.49556 0.50593 0.50938 0.51169 Eigenvalues --- 0.52246 0.53045 0.54132 0.54818 0.56027 Eigenvalues --- 0.58890 0.64941 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.62942076D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10396434D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.606666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915619 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059826 1.634853 7 7 0 4.966878 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244871 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545137 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248610 18 6 0 0.408387 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078986 6.425112 12.174342 27 6 0 0.735743 6.900971 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760043 9.173035 12.568961 30 6 0 1.102834 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872764 0.493101 33 1 0 4.800223 5.041088 3.478766 34 1 0 1.170413 6.336590 3.133239 35 1 0 -0.299868 10.041791 1.588199 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205126 5.356369 12.040297 39 1 0 0.594282 6.212619 14.258585 40 1 0 0.635088 10.238380 12.727923 41 1 0 1.248100 9.369636 10.485581 42 1 0 4.649538 8.594086 4.953662 43 1 0 4.966919 6.935403 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388275 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931185 8.470072 7.353274 7.243707 27 C 6.089553 12.109523 9.480971 8.694655 8.577722 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372434 8.115914 8.444486 8.373991 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120914 38 H 4.417921 10.968208 8.861053 7.200733 7.077796 39 H 6.775662 12.967315 10.509122 9.480374 9.347538 40 H 7.177183 11.725253 8.239671 9.071439 9.014632 41 H 4.982830 9.439203 5.971165 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842387 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216906 10.946399 10.140502 4.228177 3.520372 30 C 10.846864 9.624843 8.788624 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179922 10.610661 9.459429 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496052 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994118 8.713246 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301244 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524368 9.870838 8.192007 7.386672 8.451995 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533165 9.161731 8.448414 8.997725 41 H 10.077013 9.081152 6.733453 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443879 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050946 10.091729 10.432536 9.805128 8.779328 27 C 10.277084 11.255689 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815245 29 C 9.562304 10.378014 10.343704 9.514392 8.658688 30 C 8.234573 9.107463 9.142507 8.330752 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098353 10.206141 10.684459 10.143438 9.078612 39 H 11.160915 12.163149 12.472115 11.843018 10.861086 40 H 9.972168 10.691149 10.516764 9.626177 8.858101 41 H 7.563333 8.369349 8.292351 7.409966 6.523687 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324649 6.650969 8.023771 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563097 13.813036 14.034329 13.027062 11.697847 33 H 9.559088 10.911657 11.471527 10.771615 9.400151 34 H 9.041998 10.324283 10.700812 9.861373 8.512459 35 H 11.271558 12.297746 12.209853 11.065951 9.919747 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491163 9.599411 8.570655 7.283330 43 H 7.720240 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564328 9.291067 8.960899 11.552685 39 H 2.677953 14.697651 11.630430 11.140943 13.266527 40 H 2.681273 13.366639 11.397680 10.371524 11.180619 41 H 4.606704 10.950704 8.969357 7.953763 9.056015 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518637 10.425836 8.902732 43 H 3.318123 6.060721 7.687993 9.794568 9.031581 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661185 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282447317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000164 -0.000000048 -0.000000143 2 9 -0.000000509 0.000000188 0.000000211 3 9 -0.000000325 0.000000116 0.000000046 4 8 -0.000000107 0.000000110 -0.000000139 5 1 -0.000000099 0.000000089 -0.000000058 6 7 -0.000000401 0.000000398 -0.000000353 7 7 -0.000000422 0.000000355 -0.000000224 8 7 -0.000000283 0.000000286 -0.000000292 9 7 0.000000163 -0.000000119 0.000000023 10 7 0.000000769 -0.000000571 0.000000295 11 6 -0.000000514 0.000000419 -0.000000286 12 6 -0.000000325 0.000000314 -0.000000333 13 6 -0.000000188 0.000000203 -0.000000205 14 6 -0.000000162 0.000000136 -0.000000081 15 6 -0.000000279 0.000000165 0.000000035 16 6 -0.000000321 0.000000160 0.000000091 17 6 -0.000000449 0.000000157 0.000000196 18 6 -0.000000504 0.000000195 0.000000259 19 6 -0.000000429 0.000000168 0.000000253 20 6 -0.000000314 0.000000160 0.000000135 21 6 -0.000000055 0.000000059 -0.000000025 22 6 0.000000079 -0.000000032 -0.000000011 23 6 0.000000310 -0.000000147 -0.000000068 24 6 0.000000304 -0.000000163 0.000000023 25 6 0.000000386 -0.000000256 0.000000052 26 6 0.000000531 -0.000000336 0.000000052 27 6 0.000000612 -0.000000385 0.000000098 28 6 0.000000586 -0.000000416 0.000000190 29 6 0.000000464 -0.000000370 0.000000232 30 6 0.000000357 -0.000000260 0.000000162 31 6 0.000000700 -0.000000520 0.000000209 32 1 -0.000000600 0.000000472 -0.000000287 33 1 -0.000000213 0.000000292 -0.000000383 34 1 -0.000000300 0.000000159 0.000000022 35 1 -0.000000593 0.000000192 0.000000350 36 1 -0.000000082 0.000000020 0.000000040 37 1 0.000000400 -0.000000192 -0.000000106 38 1 0.000000552 -0.000000314 -0.000000035 39 1 0.000000727 -0.000000458 0.000000062 40 1 0.000000434 -0.000000376 0.000000276 41 1 0.000000264 -0.000000230 0.000000182 42 1 -0.000000224 0.000000194 -0.000000177 43 1 -0.000000100 0.000000186 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 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 18 19 21 44 DE= 4.55D-12 DEPred=-2.61D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00370 0.00481 0.00590 0.00960 Eigenvalues --- 0.01207 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01804 0.01946 0.01989 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02216 Eigenvalues --- 0.02232 0.02252 0.02322 0.02419 0.02438 Eigenvalues --- 0.02504 0.03595 0.04577 0.04847 0.05462 Eigenvalues --- 0.05919 0.06286 0.06331 0.07241 0.07652 Eigenvalues --- 0.07962 0.08076 0.09505 0.12833 0.13261 Eigenvalues --- 0.15422 0.15622 0.15735 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16063 0.16150 Eigenvalues --- 0.16368 0.17163 0.19224 0.20058 0.22000 Eigenvalues --- 0.22837 0.22885 0.23012 0.23610 0.23825 Eigenvalues --- 0.23977 0.24372 0.24529 0.24814 0.24973 Eigenvalues --- 0.25019 0.25131 0.25527 0.25564 0.25792 Eigenvalues --- 0.26207 0.27891 0.31272 0.32814 0.33851 Eigenvalues --- 0.34317 0.34663 0.35010 0.35062 0.35313 Eigenvalues --- 0.35383 0.35406 0.35482 0.35583 0.35685 Eigenvalues --- 0.35902 0.35996 0.36418 0.36856 0.38509 Eigenvalues --- 0.39336 0.39661 0.40588 0.41407 0.41933 Eigenvalues --- 0.42835 0.43124 0.44210 0.44391 0.45027 Eigenvalues --- 0.45262 0.45940 0.46103 0.46236 0.48333 Eigenvalues --- 0.48493 0.49545 0.50594 0.50944 0.51178 Eigenvalues --- 0.52246 0.53045 0.54139 0.54814 0.56003 Eigenvalues --- 0.58886 0.64936 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.37181091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20010728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 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0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08222 D80 0.05911 -0.00000 0.00000 -0.00003 -0.00003 0.05908 D81 0.07002 -0.00000 0.00000 -0.00004 -0.00004 0.06999 D82 -3.07187 -0.00000 0.00000 -0.00003 -0.00003 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.896427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322856 7.730771 2 9 0 -0.341232 7.439997 1.383436 3 9 0 2.915608 10.185427 4.810311 4 8 0 2.685867 5.923680 5.016329 5 1 0 1.734695 5.741366 4.992850 6 7 0 5.232853 6.059836 1.634851 7 7 0 4.966874 8.137002 2.516457 8 7 0 4.760963 7.180753 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411635 1.444660 12 6 0 4.921535 5.954229 2.915364 13 6 0 4.395561 7.545145 4.819532 14 6 0 2.882911 7.327505 5.122018 15 6 0 1.989004 8.115129 4.089765 16 6 0 1.184002 7.418075 3.178646 17 6 0 0.434388 8.130192 2.248614 18 6 0 0.408375 9.530887 2.237434 19 6 0 1.238068 10.186543 3.120792 20 6 0 2.025764 9.511046 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078948 6.425109 12.174333 27 6 0 0.735704 6.900969 13.432907 28 6 0 0.573058 8.281291 13.638889 29 6 0 0.760081 9.173039 12.568969 30 6 0 1.102872 8.687303 11.314418 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872775 0.493098 33 1 0 4.800234 5.041097 3.478765 34 1 0 1.170419 6.336581 3.133243 35 1 0 -0.299883 10.041773 1.588202 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589687 4.602991 9.983524 38 1 0 1.205055 5.356363 12.040281 39 1 0 0.594212 6.212615 14.258568 40 1 0 0.635155 10.238386 12.727937 41 1 0 1.248166 9.369641 10.485596 42 1 0 4.649534 8.594095 4.953660 43 1 0 4.966925 6.935414 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698567 4.235572 4.859495 7 N 6.549111 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712255 11.615451 11.772742 11.661762 11 C 7.299923 5.586507 4.944388 4.638891 5.263152 12 C 5.578373 5.678998 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108283 6.396278 6.319814 26 C 4.708113 10.931165 8.470073 7.353274 7.243701 27 C 6.089553 12.109504 9.480971 8.694654 8.577716 28 C 6.799368 12.318272 9.330438 9.185359 9.085956 29 C 6.343520 11.372444 8.115911 8.444487 8.373997 30 C 5.031517 10.112646 6.916198 7.057578 7.002853 31 C 8.226835 13.630182 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003932 6.048123 5.638170 2.759277 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417922 10.968176 8.861057 7.200733 7.077784 39 H 6.775663 12.967288 10.509124 9.480374 9.347529 40 H 7.177183 11.725273 8.239665 9.071439 9.014641 41 H 4.982831 9.439228 5.971159 6.622274 6.600859 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593924 6.680196 13.790671 18 C 5.973851 4.775006 5.096956 6.927517 13.765746 19 C 5.932625 4.297655 4.643828 6.191727 12.975126 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884903 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074826 7.030640 1.348712 6.881004 25 C 10.336080 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550882 9.484361 3.731347 4.842387 27 C 12.654090 11.772828 10.752142 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216901 10.946391 10.140496 4.228176 3.520372 30 C 10.846858 9.624836 8.788617 2.840128 4.845252 31 C 14.472379 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338795 4.246765 3.703478 5.833052 13.225164 35 H 6.816830 5.677019 6.109494 7.846718 14.429958 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692355 3.348816 7.729698 38 H 11.179938 10.610677 9.459447 4.089913 5.640754 39 H 13.449854 12.676775 11.608876 5.838483 3.496052 40 H 12.714388 11.289550 10.589809 4.864372 3.502419 41 H 10.255156 8.880055 8.148465 2.473923 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183726 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090909 26 C 11.552229 10.035722 8.145397 7.335104 8.309308 27 C 12.818401 11.359411 9.380818 8.594377 9.504696 28 C 13.087448 11.803324 9.640253 8.875935 9.654961 29 C 12.122957 10.994113 8.713238 7.960496 8.632863 30 C 10.779405 9.622681 7.370879 6.585090 7.301247 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930065 6.572366 5.720983 6.872478 38 H 11.524383 9.870855 8.192027 7.386675 8.451986 39 H 13.684388 12.143343 10.262616 9.484602 10.438848 40 H 12.512087 11.533154 9.161718 8.448411 8.997730 41 H 10.077000 9.081139 6.733436 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714586 24 C 6.613578 7.707737 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174693 8.480109 7.460695 26 C 9.050934 10.091713 10.432520 9.805117 8.779323 27 C 10.277074 11.255674 11.504878 10.834533 9.862492 28 C 10.513566 11.392121 11.470910 10.709930 9.815243 29 C 9.562310 10.378022 10.343711 9.514395 8.658689 30 C 8.234580 9.107472 9.142515 8.330757 7.408471 31 C 11.875214 12.706056 12.722809 11.943090 11.099225 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337884 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256433 8.854196 7.743557 38 H 9.098334 10.206116 10.684435 10.143423 9.078605 39 H 11.160899 12.163127 12.472094 11.843003 10.861079 40 H 9.972179 10.691165 10.516779 9.626185 8.858104 41 H 7.563349 8.369369 8.292371 7.409978 6.523692 42 H 4.067384 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654017 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982968 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563105 13.813043 14.034329 13.027056 11.697841 33 H 9.559098 10.911667 11.471529 10.771610 9.400147 34 H 9.041986 10.324272 10.700810 9.861379 8.512466 35 H 11.271539 12.297728 12.209847 11.065959 9.919757 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342164 9.491174 9.599412 8.570645 7.283319 43 H 7.720258 8.969596 9.325623 8.504980 7.178287 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418121 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267147 7.078663 10.179992 38 H 4.588495 12.564343 9.291085 8.960880 11.552656 39 H 2.677953 14.697661 11.630444 11.140927 13.266500 40 H 2.681273 13.366628 11.397670 10.371536 11.180637 41 H 4.606704 10.950692 8.969346 7.953779 9.056038 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518659 10.425853 8.902715 43 H 3.318123 6.060725 7.688022 9.794590 9.031563 41 42 43 41 H 0.000000 42 H 6.540114 0.000000 43 H 6.661161 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283231697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.70D-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 0.000000167 -0.000000051 -0.000000108 2 9 -0.000000491 0.000000208 0.000000236 3 9 -0.000000267 0.000000170 0.000000094 4 8 -0.000000108 0.000000128 -0.000000140 5 1 -0.000000106 0.000000082 -0.000000060 6 7 -0.000000461 0.000000404 -0.000000376 7 7 -0.000000416 0.000000334 -0.000000225 8 7 -0.000000333 0.000000290 -0.000000236 9 7 0.000000161 -0.000000112 0.000000059 10 7 0.000000771 -0.000000577 0.000000283 11 6 -0.000000472 0.000000410 -0.000000296 12 6 -0.000000254 0.000000331 -0.000000344 13 6 -0.000000195 0.000000199 -0.000000216 14 6 -0.000000140 0.000000114 -0.000000073 15 6 -0.000000288 0.000000130 0.000000043 16 6 -0.000000351 0.000000165 0.000000068 17 6 -0.000000445 0.000000195 0.000000180 18 6 -0.000000509 0.000000162 0.000000269 19 6 -0.000000467 0.000000172 0.000000197 20 6 -0.000000363 0.000000135 0.000000101 21 6 -0.000000043 0.000000015 -0.000000023 22 6 0.000000080 -0.000000034 -0.000000027 23 6 0.000000305 -0.000000143 -0.000000068 24 6 0.000000280 -0.000000177 -0.000000020 25 6 0.000000407 -0.000000271 0.000000074 26 6 0.000000527 -0.000000324 0.000000023 27 6 0.000000638 -0.000000422 0.000000088 28 6 0.000000591 -0.000000426 0.000000184 29 6 0.000000449 -0.000000348 0.000000197 30 6 0.000000365 -0.000000286 0.000000145 31 6 0.000000677 -0.000000490 0.000000281 32 1 -0.000000600 0.000000475 -0.000000289 33 1 -0.000000216 0.000000282 -0.000000372 34 1 -0.000000294 0.000000166 0.000000025 35 1 -0.000000577 0.000000184 0.000000363 36 1 -0.000000079 0.000000047 0.000000035 37 1 0.000000401 -0.000000178 -0.000000111 38 1 0.000000566 -0.000000309 -0.000000031 39 1 0.000000729 -0.000000456 0.000000076 40 1 0.000000425 -0.000000364 0.000000284 41 1 0.000000253 -0.000000226 0.000000175 42 1 -0.000000211 0.000000214 -0.000000171 43 1 -0.000000104 0.000000181 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 0.000000009 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 18 19 21 45 DE= -9.55D-12 DEPred=-1.90D-12 R= 5.04D+00 Trust test= 5.04D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00364 0.00486 0.00592 0.00960 Eigenvalues --- 0.01207 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01805 0.01946 0.01989 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02216 Eigenvalues --- 0.02234 0.02252 0.02322 0.02419 0.02437 Eigenvalues --- 0.02507 0.03594 0.04577 0.04855 0.05472 Eigenvalues --- 0.06010 0.06285 0.06329 0.07290 0.07657 Eigenvalues --- 0.07961 0.08083 0.09508 0.12833 0.13256 Eigenvalues --- 0.15416 0.15627 0.15736 0.15974 0.15992 Eigenvalues --- 0.16002 0.16004 0.16009 0.16065 0.16150 Eigenvalues --- 0.16366 0.17167 0.19238 0.20050 0.21999 Eigenvalues --- 0.22844 0.22884 0.23012 0.23610 0.23823 Eigenvalues --- 0.23978 0.24373 0.24534 0.24810 0.24972 Eigenvalues --- 0.25020 0.25129 0.25530 0.25564 0.25793 Eigenvalues --- 0.26215 0.27892 0.31271 0.32811 0.33842 Eigenvalues --- 0.34312 0.34660 0.35010 0.35062 0.35313 Eigenvalues --- 0.35383 0.35406 0.35482 0.35583 0.35687 Eigenvalues --- 0.35902 0.35993 0.36413 0.36845 0.38513 Eigenvalues --- 0.39345 0.39654 0.40585 0.41418 0.41934 Eigenvalues --- 0.42837 0.43119 0.44208 0.44400 0.45030 Eigenvalues --- 0.45267 0.45942 0.46103 0.46250 0.48336 Eigenvalues --- 0.48492 0.49556 0.50597 0.50949 0.51176 Eigenvalues --- 0.52244 0.53048 0.54140 0.54812 0.55964 Eigenvalues --- 0.58887 0.64939 1.25754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.44479157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10289630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 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0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 0.00000 0.00000 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0.00003 0.00003 0.07002 D82 -3.07190 0.00000 0.00000 0.00003 0.00003 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.779375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915618 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059826 1.634853 7 7 0 4.966878 8.136993 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244871 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248610 18 6 0 0.408386 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078985 6.425112 12.174341 27 6 0 0.735742 6.900971 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760044 9.173035 12.568961 30 6 0 1.102836 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872765 0.493101 33 1 0 4.800224 5.041088 3.478767 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299869 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205124 5.356369 12.040296 39 1 0 0.594280 6.212619 14.258584 40 1 0 0.635090 10.238380 12.727924 41 1 0 1.248102 9.369636 10.485582 42 1 0 4.649537 8.594086 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388275 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470072 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372434 8.115914 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048125 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120914 38 H 4.417921 10.968207 8.861053 7.200733 7.077795 39 H 6.775662 12.967315 10.509122 9.480374 9.347538 40 H 7.177183 11.725253 8.239671 9.071439 9.014632 41 H 4.982830 9.439204 5.971165 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973852 4.775006 5.096957 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842387 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179922 10.610661 9.459430 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496052 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148479 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524369 9.870839 8.192008 7.386672 8.451994 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533164 9.161731 8.448414 8.997725 41 H 10.077012 9.081151 6.733452 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443879 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091728 10.432535 9.805127 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234573 9.107463 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098352 10.206141 10.684459 10.143438 9.078612 39 H 11.160915 12.163148 12.472115 11.843018 10.861086 40 H 9.972168 10.691150 10.516764 9.626177 8.858101 41 H 7.563334 8.369349 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023771 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559088 10.911658 11.471527 10.771615 9.400151 34 H 9.041998 10.324283 10.700812 9.861373 8.512459 35 H 11.271557 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491164 9.599411 8.570655 7.283330 43 H 7.720241 8.969582 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564329 9.291067 8.960899 11.552684 39 H 2.677953 14.697651 11.630431 11.140943 13.266526 40 H 2.681273 13.366639 11.397679 10.371524 11.180620 41 H 4.606705 10.950704 8.969357 7.953763 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518637 10.425837 8.902732 43 H 3.318123 6.060721 7.687994 9.794569 9.031581 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282367807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3221 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000157 -0.000000042 -0.000000112 2 9 -0.000000499 0.000000194 0.000000221 3 9 -0.000000301 0.000000135 0.000000067 4 8 -0.000000101 0.000000115 -0.000000140 5 1 -0.000000107 0.000000090 -0.000000059 6 7 -0.000000405 0.000000401 -0.000000354 7 7 -0.000000423 0.000000364 -0.000000230 8 7 -0.000000285 0.000000286 -0.000000283 9 7 0.000000160 -0.000000119 0.000000036 10 7 0.000000772 -0.000000575 0.000000284 11 6 -0.000000510 0.000000413 -0.000000283 12 6 -0.000000322 0.000000309 -0.000000338 13 6 -0.000000189 0.000000199 -0.000000209 14 6 -0.000000153 0.000000116 -0.000000096 15 6 -0.000000260 0.000000127 0.000000064 16 6 -0.000000340 0.000000151 0.000000070 17 6 -0.000000458 0.000000172 0.000000187 18 6 -0.000000508 0.000000174 0.000000258 19 6 -0.000000453 0.000000195 0.000000228 20 6 -0.000000323 0.000000165 0.000000125 21 6 -0.000000057 0.000000057 -0.000000021 22 6 0.000000076 -0.000000048 -0.000000005 23 6 0.000000312 -0.000000133 -0.000000083 24 6 0.000000309 -0.000000189 0.000000013 25 6 0.000000386 -0.000000262 0.000000059 26 6 0.000000533 -0.000000322 0.000000033 27 6 0.000000619 -0.000000421 0.000000086 28 6 0.000000592 -0.000000429 0.000000168 29 6 0.000000468 -0.000000350 0.000000204 30 6 0.000000360 -0.000000281 0.000000158 31 6 0.000000684 -0.000000497 0.000000266 32 1 -0.000000600 0.000000473 -0.000000287 33 1 -0.000000213 0.000000290 -0.000000381 34 1 -0.000000297 0.000000157 0.000000027 35 1 -0.000000588 0.000000190 0.000000355 36 1 -0.000000083 0.000000037 0.000000040 37 1 0.000000402 -0.000000175 -0.000000118 38 1 0.000000550 -0.000000305 -0.000000028 39 1 0.000000725 -0.000000455 0.000000071 40 1 0.000000431 -0.000000370 0.000000284 41 1 0.000000261 -0.000000227 0.000000186 42 1 -0.000000223 0.000000203 -0.000000176 43 1 -0.000000100 0.000000185 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 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 0.000000008 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 18 19 21 46 DE= -2.00D-11 DEPred=-1.78D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00370 0.00482 0.00588 0.00960 Eigenvalues --- 0.01208 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01805 0.01946 0.01988 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02216 Eigenvalues --- 0.02232 0.02252 0.02322 0.02419 0.02437 Eigenvalues --- 0.02506 0.03593 0.04578 0.04852 0.05463 Eigenvalues --- 0.05916 0.06286 0.06329 0.07241 0.07652 Eigenvalues --- 0.07962 0.08075 0.09505 0.12833 0.13256 Eigenvalues --- 0.15413 0.15623 0.15734 0.15974 0.15991 Eigenvalues --- 0.16002 0.16004 0.16009 0.16063 0.16151 Eigenvalues --- 0.16365 0.17169 0.19223 0.20053 0.21998 Eigenvalues --- 0.22840 0.22879 0.23012 0.23609 0.23822 Eigenvalues --- 0.23977 0.24372 0.24537 0.24811 0.24973 Eigenvalues --- 0.25019 0.25125 0.25540 0.25565 0.25793 Eigenvalues --- 0.26219 0.27896 0.31272 0.32807 0.33845 Eigenvalues --- 0.34308 0.34662 0.35009 0.35062 0.35313 Eigenvalues --- 0.35384 0.35405 0.35482 0.35584 0.35688 Eigenvalues --- 0.35903 0.35992 0.36410 0.36848 0.38510 Eigenvalues --- 0.39351 0.39657 0.40580 0.41424 0.41934 Eigenvalues --- 0.42832 0.43114 0.44209 0.44408 0.45034 Eigenvalues --- 0.45266 0.45946 0.46104 0.46263 0.48334 Eigenvalues --- 0.48488 0.49560 0.50599 0.50951 0.51182 Eigenvalues --- 0.52244 0.53051 0.54147 0.54808 0.55931 Eigenvalues --- 0.58885 0.64937 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.20459658D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19777389D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 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A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 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0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05911 -0.00000 0.00000 -0.00003 -0.00003 0.05908 D81 0.07002 -0.00000 0.00000 -0.00003 -0.00003 0.06999 D82 -3.07187 -0.00000 0.00000 -0.00003 -0.00003 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.662491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322856 7.730771 2 9 0 -0.341231 7.439997 1.383436 3 9 0 2.915609 10.185427 4.810311 4 8 0 2.685866 5.923681 5.016329 5 1 0 1.734695 5.741366 4.992850 6 7 0 5.232853 6.059835 1.634851 7 7 0 4.966874 8.137001 2.516457 8 7 0 4.760963 7.180752 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411635 1.444661 12 6 0 4.921535 5.954229 2.915364 13 6 0 4.395561 7.545145 4.819532 14 6 0 2.882911 7.327505 5.122018 15 6 0 1.989004 8.115129 4.089765 16 6 0 1.184002 7.418075 3.178646 17 6 0 0.434388 8.130192 2.248614 18 6 0 0.408375 9.530888 2.237434 19 6 0 1.238068 10.186544 3.120792 20 6 0 2.025765 9.511046 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078949 6.425109 12.174333 27 6 0 0.735705 6.900969 13.432907 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760079 9.173039 12.568968 30 6 0 1.102870 8.687302 11.314417 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470373 7.872774 0.493098 33 1 0 4.800234 5.041096 3.478765 34 1 0 1.170419 6.336581 3.133242 35 1 0 -0.299883 10.041774 1.588202 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589687 4.602991 9.983523 38 1 0 1.205057 5.356364 12.040282 39 1 0 0.594215 6.212615 14.258569 40 1 0 0.635153 10.238386 12.727937 41 1 0 1.248164 9.369641 10.485595 42 1 0 4.649535 8.594095 4.953660 43 1 0 4.966924 6.935414 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712255 11.615451 11.772742 11.661762 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108283 6.396278 6.319814 26 C 4.708113 10.931165 8.470073 7.353274 7.243701 27 C 6.089553 12.109505 9.480971 8.694654 8.577717 28 C 6.799368 12.318272 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115911 8.444487 8.373997 30 C 5.031517 10.112645 6.916198 7.057578 7.002853 31 C 8.226835 13.630182 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003932 6.048124 5.638170 2.759276 3.490037 34 H 4.814404 2.562116 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417922 10.968177 8.861056 7.200733 7.077784 39 H 6.775663 12.967289 10.509124 9.480374 9.347530 40 H 7.177183 11.725272 8.239666 9.071439 9.014641 41 H 4.982830 9.439227 5.971159 6.622274 6.600859 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596370 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680196 13.790671 18 C 5.973851 4.775006 5.096957 6.927517 13.765746 19 C 5.932626 4.297655 4.643828 6.191727 12.975126 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884903 4.870828 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030640 1.348711 6.881004 25 C 10.336080 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550882 9.484361 3.731347 4.842387 27 C 12.654089 11.772827 10.752142 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216901 10.946392 10.140496 4.228176 3.520372 30 C 10.846859 9.624836 8.788618 2.840128 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846718 14.429959 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692355 3.348816 7.729698 38 H 11.179937 10.610677 9.459447 4.089913 5.640755 39 H 13.449853 12.676775 11.608876 5.838483 3.496053 40 H 12.714389 11.289551 10.589810 4.864372 3.502419 41 H 10.255157 8.880055 8.148466 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090909 26 C 11.552229 10.035721 8.145397 7.335104 8.309308 27 C 12.818401 11.359410 9.380817 8.594377 9.504696 28 C 13.087449 11.803323 9.640253 8.875935 9.654961 29 C 12.122958 10.994113 8.713238 7.960496 8.632862 30 C 10.779405 9.622681 7.370879 6.585090 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930065 6.572366 5.720983 6.872478 38 H 11.524383 9.870855 8.192026 7.386675 8.451986 39 H 13.684388 12.143342 10.262615 9.484602 10.438849 40 H 12.512087 11.533155 9.161718 8.448412 8.997730 41 H 10.077001 9.081140 6.733436 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174693 8.480109 7.460696 26 C 9.050934 10.091713 10.432521 9.805117 8.779323 27 C 10.277074 11.255674 11.504879 10.834533 9.862493 28 C 10.513566 11.392121 11.470910 10.709930 9.815243 29 C 9.562310 10.378021 10.343711 9.514395 8.658689 30 C 8.234580 9.107471 9.142515 8.330757 7.408471 31 C 11.875215 12.706056 12.722809 11.943090 11.099225 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256433 8.854196 7.743557 38 H 9.098335 10.206117 10.684436 10.143423 9.078605 39 H 11.160900 12.163128 12.472095 11.843004 10.861079 40 H 9.972179 10.691165 10.516778 9.626185 8.858104 41 H 7.563348 8.369369 8.292370 7.409978 6.523692 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654017 7.250965 8.699101 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982968 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387286 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813043 14.034329 13.027056 11.697841 33 H 9.559098 10.911666 11.471529 10.771610 9.400147 34 H 9.041987 10.324273 10.700810 9.861379 8.512466 35 H 11.271539 12.297729 12.209847 11.065959 9.919756 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342164 9.491174 9.599412 8.570646 7.283320 43 H 7.720257 8.969595 9.325623 8.504980 7.178287 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869526 0.000000 35 H 13.418121 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267147 7.078663 10.179992 38 H 4.588495 12.564342 9.291084 8.960880 11.552656 39 H 2.677953 14.697661 11.630444 11.140928 13.266501 40 H 2.681273 13.366628 11.397671 10.371536 11.180636 41 H 4.606704 10.950692 8.969346 7.953778 9.056037 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518658 10.425852 8.902715 43 H 3.318123 6.060725 7.688021 9.794589 9.031564 41 42 43 41 H 0.000000 42 H 6.540115 0.000000 43 H 6.661162 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283035711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000168 -0.000000032 -0.000000112 2 9 -0.000000495 0.000000204 0.000000230 3 9 -0.000000311 0.000000132 0.000000056 4 8 -0.000000119 0.000000121 -0.000000141 5 1 -0.000000092 0.000000089 -0.000000059 6 7 -0.000000463 0.000000398 -0.000000358 7 7 -0.000000414 0.000000352 -0.000000233 8 7 -0.000000330 0.000000269 -0.000000233 9 7 0.000000168 -0.000000105 0.000000033 10 7 0.000000770 -0.000000576 0.000000285 11 6 -0.000000473 0.000000412 -0.000000297 12 6 -0.000000257 0.000000325 -0.000000353 13 6 -0.000000186 0.000000205 -0.000000206 14 6 -0.000000152 0.000000094 -0.000000041 15 6 -0.000000285 0.000000189 0.000000041 16 6 -0.000000354 0.000000160 0.000000066 17 6 -0.000000458 0.000000150 0.000000171 18 6 -0.000000512 0.000000161 0.000000255 19 6 -0.000000418 0.000000190 0.000000254 20 6 -0.000000332 0.000000153 0.000000121 21 6 -0.000000052 0.000000026 -0.000000001 22 6 0.000000093 -0.000000033 -0.000000066 23 6 0.000000309 -0.000000147 -0.000000082 24 6 0.000000275 -0.000000181 0.000000007 25 6 0.000000407 -0.000000261 0.000000070 26 6 0.000000526 -0.000000320 0.000000042 27 6 0.000000635 -0.000000392 0.000000099 28 6 0.000000593 -0.000000423 0.000000177 29 6 0.000000443 -0.000000366 0.000000218 30 6 0.000000355 -0.000000276 0.000000165 31 6 0.000000689 -0.000000506 0.000000240 32 1 -0.000000600 0.000000476 -0.000000291 33 1 -0.000000215 0.000000292 -0.000000377 34 1 -0.000000293 0.000000161 0.000000025 35 1 -0.000000594 0.000000197 0.000000348 36 1 -0.000000077 0.000000027 0.000000031 37 1 0.000000398 -0.000000190 -0.000000100 38 1 0.000000569 -0.000000318 -0.000000033 39 1 0.000000733 -0.000000452 0.000000070 40 1 0.000000424 -0.000000376 0.000000281 41 1 0.000000251 -0.000000226 0.000000172 42 1 -0.000000215 0.000000211 -0.000000173 43 1 -0.000000107 0.000000186 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 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 18 19 21 47 DE= 2.32D-11 DEPred=-1.66D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00360 0.00489 0.00590 0.00960 Eigenvalues --- 0.01208 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01806 0.01946 0.01987 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02216 Eigenvalues --- 0.02236 0.02253 0.02322 0.02419 0.02437 Eigenvalues --- 0.02510 0.03594 0.04577 0.04861 0.05477 Eigenvalues --- 0.06052 0.06284 0.06330 0.07314 0.07660 Eigenvalues --- 0.07961 0.08093 0.09509 0.12833 0.13249 Eigenvalues --- 0.15407 0.15628 0.15734 0.15974 0.15991 Eigenvalues --- 0.16002 0.16004 0.16010 0.16065 0.16151 Eigenvalues --- 0.16362 0.17173 0.19242 0.20040 0.21997 Eigenvalues --- 0.22846 0.22876 0.23013 0.23610 0.23821 Eigenvalues --- 0.23977 0.24373 0.24542 0.24806 0.24973 Eigenvalues --- 0.25020 0.25124 0.25541 0.25565 0.25793 Eigenvalues --- 0.26222 0.27895 0.31269 0.32797 0.33839 Eigenvalues --- 0.34303 0.34655 0.35009 0.35062 0.35313 Eigenvalues --- 0.35384 0.35405 0.35482 0.35584 0.35689 Eigenvalues --- 0.35902 0.35989 0.36402 0.36844 0.38511 Eigenvalues --- 0.39362 0.39653 0.40573 0.41427 0.41935 Eigenvalues --- 0.42824 0.43119 0.44207 0.44407 0.45037 Eigenvalues --- 0.45275 0.45950 0.46105 0.46277 0.48333 Eigenvalues --- 0.48487 0.49550 0.50596 0.50955 0.51174 Eigenvalues --- 0.52242 0.53052 0.54148 0.54800 0.55882 Eigenvalues --- 0.58885 0.64942 1.25746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.17160450D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01820281D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 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-3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00005 0.00005 -3.08216 D80 0.05908 0.00000 0.00000 0.00005 0.00005 0.05914 D81 0.06999 0.00000 0.00000 0.00006 0.00006 0.07005 D82 -3.07190 0.00000 0.00000 0.00006 0.00006 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.829676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322857 7.730768 2 9 0 -0.341226 7.440026 1.383426 3 9 0 2.915625 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232846 6.059819 1.634855 7 7 0 4.966882 8.136986 2.516462 8 7 0 4.760960 7.180738 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411619 1.444666 12 6 0 4.921524 5.954214 2.915367 13 6 0 4.395557 7.545133 4.819535 14 6 0 2.882906 7.327504 5.122017 15 6 0 1.989007 8.115136 4.089763 16 6 0 1.184002 7.418090 3.178641 17 6 0 0.434396 8.130213 2.248607 18 6 0 0.408395 9.530909 2.237429 19 6 0 1.238090 10.186558 3.120790 20 6 0 2.025778 9.511053 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079011 6.425113 12.174348 27 6 0 0.735768 6.900972 13.432923 28 6 0 0.573060 8.281288 13.638890 29 6 0 0.760019 9.173033 12.568956 30 6 0 1.102810 8.687298 11.314405 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470383 7.872758 0.493104 33 1 0 4.800214 5.041082 3.478767 34 1 0 1.170410 6.336596 3.133236 35 1 0 -0.299858 10.041802 1.588195 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589668 4.602992 9.983520 38 1 0 1.205173 5.356373 12.040307 39 1 0 0.594328 6.212621 14.258595 40 1 0 0.635045 10.238376 12.727914 41 1 0 1.248057 9.369633 10.485572 42 1 0 4.649539 8.594081 4.953664 43 1 0 4.966915 6.935397 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149368 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235571 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704305 4.779053 4.227428 4.251601 10 N 9.386941 14.712263 11.615455 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578368 5.678998 5.051496 3.068094 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863694 18 C 7.142341 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486942 6.657553 4.479448 4.388276 24 C 2.575772 8.617748 6.112433 4.933777 4.880474 25 C 4.013218 9.846910 7.108284 6.396277 6.319815 26 C 4.708112 10.931199 8.470071 7.353274 7.243711 27 C 6.089552 12.109536 9.480970 8.694654 8.577725 28 C 6.799367 12.318281 9.330441 9.185359 9.085956 29 C 6.343519 11.372429 8.115917 8.444486 8.373988 30 C 5.031517 10.112629 6.916204 7.057577 7.002844 31 C 8.226834 13.630190 10.573417 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224626 33 H 5.003926 6.048124 5.638171 2.759276 3.490037 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132361 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259521 7.725529 5.255365 5.120915 38 H 4.417921 10.968230 8.861050 7.200733 7.077803 39 H 6.775662 12.967334 10.509121 9.480374 9.347544 40 H 7.177182 11.725241 8.239675 9.071438 9.014627 41 H 4.982830 9.439188 5.971169 6.622272 6.600841 42 H 4.952356 6.243891 2.357835 3.315273 4.078711 43 H 3.905424 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541070 3.907105 3.596370 5.630291 12.992336 17 C 5.261972 4.540398 4.593924 6.680201 13.790678 18 C 5.973851 4.775006 5.096956 6.927522 13.765755 19 C 5.932626 4.297655 4.643828 6.191731 12.975135 20 C 5.276116 3.573328 3.634121 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508018 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334403 10.550868 9.484344 3.731346 4.842387 27 C 12.654076 11.772815 10.752128 4.874925 3.516411 28 C 13.066958 11.959721 11.055562 5.079744 2.596641 29 C 12.216909 10.946403 10.140506 4.228178 3.520372 30 C 10.846867 9.624848 8.788629 2.840130 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225167 35 H 6.816830 5.677019 6.109494 7.846724 14.429970 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924777 7.692351 3.348815 7.729694 38 H 11.179911 10.610650 9.459417 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496052 40 H 12.714405 11.289571 10.589829 4.864375 3.502419 41 H 10.255175 8.880079 8.148489 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659005 4.772694 5.908837 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063230 7.018710 6.190330 7.090913 26 C 11.552215 10.035705 8.145378 7.335101 8.309318 27 C 12.818389 11.359396 9.380802 8.594375 9.504705 28 C 13.087448 11.803320 9.640251 8.875935 9.654965 29 C 12.122967 10.994121 8.713250 7.960498 8.632860 30 C 10.779415 9.622690 7.370892 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872481 38 H 11.524358 9.870826 8.191994 7.386669 8.452001 39 H 13.684369 12.143321 10.262592 9.484599 10.438862 40 H 12.512105 11.533171 9.161740 8.448416 8.997723 41 H 10.077021 9.081159 6.733464 5.967474 6.559660 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514918 4.320934 23 C 6.514691 7.713448 8.313158 7.841737 6.714589 24 C 6.613583 7.707745 8.078415 7.443882 6.350735 25 C 7.919947 8.925715 9.174702 8.480116 7.460700 26 C 9.050954 10.091740 10.432547 9.805136 8.779333 27 C 10.277092 11.255699 11.504904 10.834551 9.862502 28 C 10.513572 11.392129 11.470919 10.709938 9.815248 29 C 9.562302 10.378011 10.343702 9.514391 8.658689 30 C 8.234570 9.107459 9.142504 8.330751 7.408469 31 C 11.875220 12.706064 12.722818 11.943098 11.099231 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375346 8.579325 9.256441 8.854202 7.743560 38 H 9.098366 10.206159 10.684476 10.143449 9.078618 39 H 11.160926 12.163164 12.472131 11.843028 10.861092 40 H 9.972161 10.691141 10.516756 9.626172 8.858100 41 H 7.563324 8.369337 8.292340 7.409959 6.523684 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284384 2.808248 29 C 6.490061 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324651 6.650972 8.023773 35 H 6.056907 7.134464 9.251462 8.982977 10.017463 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226285 5.387279 6.700585 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563092 13.813032 14.034328 13.027066 11.697851 33 H 9.559080 10.911651 11.471524 10.771617 9.400154 34 H 9.042007 10.324290 10.700814 9.861370 8.512455 35 H 11.271572 12.297760 12.209858 11.065948 9.919743 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342143 9.491156 9.599410 8.570661 7.283337 43 H 7.720228 8.969571 9.325618 8.504995 7.178304 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274453 3.869525 0.000000 35 H 13.418132 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761938 7.267141 7.078669 10.180002 38 H 4.588496 12.564319 9.291054 8.960913 11.552705 39 H 2.677953 14.697643 11.630420 11.140954 13.266545 40 H 2.681273 13.366646 11.397685 10.371516 11.180609 41 H 4.606705 10.950712 8.969364 7.953753 9.056001 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701584 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340391 4.963044 4.307127 0.000000 41 H 4.117532 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518622 10.425825 8.902743 43 H 3.318124 6.060718 7.687973 9.794553 9.031592 41 42 43 41 H 0.000000 42 H 6.540151 0.000000 43 H 6.661200 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282016483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000152 -0.000000053 -0.000000098 2 9 -0.000000496 0.000000197 0.000000225 3 9 -0.000000263 0.000000164 0.000000098 4 8 -0.000000088 0.000000130 -0.000000143 5 1 -0.000000122 0.000000078 -0.000000057 6 7 -0.000000412 0.000000418 -0.000000367 7 7 -0.000000413 0.000000357 -0.000000232 8 7 -0.000000297 0.000000299 -0.000000273 9 7 0.000000154 -0.000000085 0.000000042 10 7 0.000000773 -0.000000575 0.000000284 11 6 -0.000000512 0.000000396 -0.000000282 12 6 -0.000000301 0.000000314 -0.000000351 13 6 -0.000000218 0.000000195 -0.000000218 14 6 -0.000000127 0.000000153 -0.000000135 15 6 -0.000000271 0.000000065 0.000000066 16 6 -0.000000318 0.000000164 0.000000093 17 6 -0.000000443 0.000000220 0.000000191 18 6 -0.000000494 0.000000198 0.000000288 19 6 -0.000000511 0.000000152 0.000000156 20 6 -0.000000362 0.000000143 0.000000105 21 6 -0.000000051 0.000000068 -0.000000064 22 6 0.000000064 -0.000000078 0.000000024 23 6 0.000000314 -0.000000136 -0.000000084 24 6 0.000000312 -0.000000225 0.000000030 25 6 0.000000380 -0.000000267 0.000000061 26 6 0.000000536 -0.000000329 0.000000016 27 6 0.000000615 -0.000000451 0.000000078 28 6 0.000000588 -0.000000431 0.000000183 29 6 0.000000477 -0.000000327 0.000000190 30 6 0.000000369 -0.000000286 0.000000140 31 6 0.000000676 -0.000000486 0.000000295 32 1 -0.000000602 0.000000471 -0.000000280 33 1 -0.000000213 0.000000281 -0.000000373 34 1 -0.000000299 0.000000163 0.000000026 35 1 -0.000000568 0.000000173 0.000000376 36 1 -0.000000085 0.000000050 0.000000046 37 1 0.000000404 -0.000000166 -0.000000125 38 1 0.000000543 -0.000000298 -0.000000027 39 1 0.000000720 -0.000000458 0.000000076 40 1 0.000000434 -0.000000357 0.000000287 41 1 0.000000267 -0.000000223 0.000000185 42 1 -0.000000219 0.000000200 -0.000000175 43 1 -0.000000094 0.000000180 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 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 0.000000018 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 18 19 21 48 DE= -1.00D-11 DEPred=-4.83D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00375 0.00479 0.00583 0.00959 Eigenvalues --- 0.01209 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01806 0.01946 0.01987 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02216 Eigenvalues --- 0.02231 0.02252 0.02323 0.02419 0.02437 Eigenvalues --- 0.02507 0.03593 0.04580 0.04852 0.05454 Eigenvalues --- 0.05845 0.06287 0.06321 0.07207 0.07650 Eigenvalues --- 0.07962 0.08071 0.09504 0.12832 0.13252 Eigenvalues --- 0.15408 0.15622 0.15732 0.15974 0.15991 Eigenvalues --- 0.16002 0.16004 0.16010 0.16065 0.16151 Eigenvalues --- 0.16364 0.17177 0.19213 0.20042 0.21996 Eigenvalues --- 0.22837 0.22872 0.23014 0.23609 0.23820 Eigenvalues --- 0.23974 0.24373 0.24546 0.24812 0.24973 Eigenvalues --- 0.25018 0.25116 0.25555 0.25567 0.25793 Eigenvalues --- 0.26224 0.27901 0.31272 0.32805 0.33845 Eigenvalues --- 0.34298 0.34661 0.35009 0.35061 0.35314 Eigenvalues --- 0.35384 0.35404 0.35482 0.35585 0.35691 Eigenvalues --- 0.35904 0.35990 0.36409 0.36852 0.38508 Eigenvalues --- 0.39366 0.39665 0.40570 0.41435 0.41935 Eigenvalues --- 0.42821 0.43110 0.44209 0.44421 0.45040 Eigenvalues --- 0.45268 0.45947 0.46105 0.46283 0.48332 Eigenvalues --- 0.48484 0.49574 0.50604 0.50953 0.51190 Eigenvalues --- 0.52244 0.53055 0.54143 0.54796 0.55848 Eigenvalues --- 0.58886 0.64939 1.25743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.29875105D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23967131D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00001 -0.00001 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00001 -0.00001 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00007 -0.00007 -3.08223 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D81 0.07005 -0.00000 0.00000 -0.00008 -0.00008 0.06997 D82 -3.07184 -0.00000 0.00000 -0.00008 -0.00008 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.165353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322856 7.730772 2 9 0 -0.341232 7.439987 1.383437 3 9 0 2.915602 10.185427 4.810310 4 8 0 2.685872 5.923680 5.016330 5 1 0 1.734701 5.741363 4.992851 6 7 0 5.232856 6.059841 1.634850 7 7 0 4.966873 8.137007 2.516456 8 7 0 4.760964 7.180757 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176332 15.990333 11 6 0 5.244868 7.411641 1.444660 12 6 0 4.921538 5.954234 2.915363 13 6 0 4.395561 7.545149 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115126 4.089766 16 6 0 1.184002 7.418070 3.178646 17 6 0 0.434386 8.130184 2.248615 18 6 0 0.408369 9.530880 2.237435 19 6 0 1.238060 10.186539 3.120792 20 6 0 2.025759 9.511044 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078927 6.425108 12.174328 27 6 0 0.735683 6.900968 13.432902 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760101 9.173041 12.568973 30 6 0 1.102892 8.687304 11.314422 31 6 0 0.218823 8.776020 14.936415 32 1 0 5.470371 7.872781 0.493097 33 1 0 4.800239 5.041102 3.478765 34 1 0 1.170422 6.336576 3.133243 35 1 0 -0.299892 10.041763 1.588203 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589693 4.602990 9.983524 38 1 0 1.205016 5.356360 12.040273 39 1 0 0.594175 6.212613 14.258560 40 1 0 0.635192 10.238390 12.727945 41 1 0 1.248202 9.369644 10.485604 42 1 0 4.649532 8.594100 4.953659 43 1 0 4.966927 6.935420 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858609 5.747910 5.698567 4.235572 4.859494 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320807 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615450 11.772742 11.661764 11 C 7.299924 5.586507 4.944388 4.638892 5.263151 12 C 5.578374 5.678997 5.051494 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486930 6.657552 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931155 8.470074 7.353274 7.243698 27 C 6.089553 12.109496 9.480972 8.694654 8.577715 28 C 6.799368 12.318271 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115908 8.444487 8.374001 30 C 5.031518 10.112653 6.916196 7.057578 7.002857 31 C 8.226835 13.630181 10.573413 10.612740 10.506259 32 H 8.350516 5.895315 5.523903 5.657921 6.224625 33 H 5.003934 6.048122 5.638170 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120912 38 H 4.417922 10.968160 8.861059 7.200733 7.077779 39 H 6.775663 12.967275 10.509125 9.480374 9.347526 40 H 7.177183 11.725286 8.239662 9.071440 9.014646 41 H 4.982831 9.439243 5.971155 6.622274 6.600866 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905434 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056373 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907106 3.596370 5.630287 12.992331 17 C 5.261971 4.540399 4.593924 6.680195 13.790670 18 C 5.973851 4.775007 5.096956 6.927516 13.765745 19 C 5.932625 4.297656 4.643828 6.191726 12.975124 20 C 5.276115 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792827 24 C 8.913051 8.074828 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394093 2.446095 5.404887 26 C 11.334423 10.550887 9.484366 3.731348 4.842388 27 C 12.654094 11.772831 10.752147 4.874926 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946387 10.140492 4.228175 3.520372 30 C 10.846855 9.624832 8.788614 2.840127 4.845253 31 C 14.472380 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048073 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677020 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224717 8.924782 7.692357 3.348816 7.729699 38 H 11.179946 10.610686 9.459457 4.089914 5.640754 39 H 13.449860 12.676781 11.608883 5.838484 3.496053 40 H 12.714383 11.289543 10.589802 4.864371 3.502419 41 H 10.255150 8.880047 8.148457 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879312 7.212603 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063235 7.018715 6.190330 7.090909 26 C 11.552234 10.035727 8.145403 7.335105 8.309305 27 C 12.818405 11.359415 9.380822 8.594378 9.504693 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122954 10.994110 8.713234 7.960495 8.632864 30 C 10.779401 9.622677 7.370874 6.585089 7.301249 31 C 14.462023 13.213012 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762586 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524392 9.870865 8.192037 7.386677 8.451981 39 H 13.684394 12.143350 10.262623 9.484604 10.438845 40 H 12.512081 11.533149 9.161710 8.448410 8.997733 41 H 10.076993 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713438 8.313148 7.841730 6.714584 24 C 6.613577 7.707736 8.078406 7.443875 6.350731 25 C 7.919940 8.925705 9.174691 8.480107 7.460694 26 C 9.050928 10.091705 10.432512 9.805111 8.779320 27 C 10.277069 11.255667 11.504871 10.834527 9.862490 28 C 10.513566 11.392120 11.470908 10.709928 9.815242 29 C 9.562314 10.378027 10.343715 9.514397 8.658690 30 C 8.234584 9.107477 9.142520 8.330759 7.408472 31 C 11.875214 12.706055 12.722807 11.943088 11.099224 32 H 5.078572 5.339405 5.604986 5.492787 5.188213 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256431 8.854194 7.743556 38 H 9.098325 10.206103 10.684423 10.143414 9.078601 39 H 11.160892 12.163116 12.472083 11.842996 10.861075 40 H 9.972186 10.691175 10.516788 9.626190 8.858106 41 H 7.563358 8.369381 8.292382 7.409985 6.523695 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077831 11.421355 33 H 4.681783 5.301905 6.654019 7.250966 8.699103 34 H 3.901881 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251450 8.982965 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765979 3.475565 5.226296 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563109 13.813046 14.034329 13.027053 11.697837 33 H 9.559104 10.911672 11.471530 10.771608 9.400144 34 H 9.041981 10.324268 10.700810 9.861384 8.512471 35 H 11.271529 12.297719 12.209845 11.065964 9.919763 36 H 6.275001 7.346107 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342171 9.491179 9.599412 8.570640 7.283313 43 H 7.720266 8.969603 9.325624 8.504974 7.178280 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090132 5.274453 3.869523 0.000000 35 H 13.418119 6.260964 7.388652 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564350 9.291095 8.960870 11.552640 39 H 2.677953 14.697667 11.630451 11.140920 13.266487 40 H 2.681273 13.366622 11.397665 10.371544 11.180648 41 H 4.606705 10.950685 8.969339 7.953789 9.056052 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805172 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518671 10.425861 8.902705 43 H 3.318123 6.060727 7.688038 9.794601 9.031553 41 42 43 41 H 0.000000 42 H 6.540102 0.000000 43 H 6.661148 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283082762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000064 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3201 3078. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000191 -0.000000042 -0.000000165 2 9 -0.000000492 0.000000209 0.000000237 3 9 -0.000000270 0.000000170 0.000000099 4 8 -0.000000135 0.000000144 -0.000000156 5 1 -0.000000090 0.000000076 -0.000000056 6 7 -0.000000530 0.000000391 -0.000000390 7 7 -0.000000404 0.000000322 -0.000000205 8 7 -0.000000380 0.000000293 -0.000000248 9 7 0.000000176 -0.000000087 -0.000000005 10 7 0.000000765 -0.000000571 0.000000301 11 6 -0.000000440 0.000000418 -0.000000281 12 6 -0.000000176 0.000000340 -0.000000318 13 6 -0.000000206 0.000000214 -0.000000222 14 6 -0.000000131 0.000000108 -0.000000007 15 6 -0.000000322 0.000000192 0.000000009 16 6 -0.000000350 0.000000181 0.000000087 17 6 -0.000000431 0.000000180 0.000000185 18 6 -0.000000500 0.000000182 0.000000275 19 6 -0.000000434 0.000000107 0.000000232 20 6 -0.000000391 0.000000112 0.000000061 21 6 -0.000000047 0.000000002 -0.000000012 22 6 0.000000090 0.000000005 -0.000000067 23 6 0.000000303 -0.000000177 -0.000000054 24 6 0.000000269 -0.000000142 -0.000000014 25 6 0.000000411 -0.000000252 0.000000097 26 6 0.000000510 -0.000000319 0.000000067 27 6 0.000000632 -0.000000336 0.000000116 28 6 0.000000586 -0.000000411 0.000000207 29 6 0.000000430 -0.000000399 0.000000258 30 6 0.000000355 -0.000000256 0.000000172 31 6 0.000000714 -0.000000541 0.000000144 32 1 -0.000000602 0.000000478 -0.000000294 33 1 -0.000000215 0.000000282 -0.000000375 34 1 -0.000000291 0.000000171 0.000000027 35 1 -0.000000583 0.000000185 0.000000362 36 1 -0.000000072 0.000000015 0.000000032 37 1 0.000000389 -0.000000224 -0.000000073 38 1 0.000000579 -0.000000338 -0.000000042 39 1 0.000000735 -0.000000450 0.000000060 40 1 0.000000425 -0.000000386 0.000000275 41 1 0.000000250 -0.000000229 0.000000166 42 1 -0.000000207 0.000000202 -0.000000171 43 1 -0.000000110 0.000000184 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 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 18 19 21 49 DE= -1.73D-11 DEPred=-9.17D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00362 0.00488 0.00590 0.00959 Eigenvalues --- 0.01208 0.01468 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01807 0.01946 0.01987 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02216 Eigenvalues --- 0.02236 0.02253 0.02323 0.02419 0.02437 Eigenvalues --- 0.02511 0.03594 0.04578 0.04864 0.05476 Eigenvalues --- 0.06035 0.06285 0.06325 0.07311 0.07663 Eigenvalues --- 0.07961 0.08088 0.09512 0.12833 0.13248 Eigenvalues --- 0.15401 0.15628 0.15736 0.15974 0.15991 Eigenvalues --- 0.16002 0.16004 0.16010 0.16070 0.16151 Eigenvalues --- 0.16363 0.17177 0.19246 0.20045 0.21996 Eigenvalues --- 0.22848 0.22877 0.23014 0.23609 0.23818 Eigenvalues --- 0.23975 0.24373 0.24552 0.24811 0.24972 Eigenvalues --- 0.25019 0.25118 0.25557 0.25568 0.25794 Eigenvalues --- 0.26234 0.27902 0.31266 0.32808 0.33839 Eigenvalues --- 0.34292 0.34651 0.35008 0.35060 0.35314 Eigenvalues --- 0.35384 0.35404 0.35482 0.35585 0.35692 Eigenvalues --- 0.35903 0.35989 0.36404 0.36848 0.38524 Eigenvalues --- 0.39377 0.39662 0.40577 0.41430 0.41935 Eigenvalues --- 0.42828 0.43107 0.44207 0.44432 0.45042 Eigenvalues --- 0.45282 0.45945 0.46103 0.46301 0.48343 Eigenvalues --- 0.48491 0.49578 0.50606 0.50956 0.51186 Eigenvalues --- 0.52242 0.53056 0.54135 0.54790 0.55799 Eigenvalues --- 0.58889 0.64944 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.10967211D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.07062262D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 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-3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08223 0.00000 0.00000 0.00006 0.00006 -3.08217 D80 0.05906 0.00000 0.00000 0.00006 0.00006 0.05913 D81 0.06997 0.00000 0.00000 0.00007 0.00007 0.07003 D82 -3.07192 0.00000 0.00000 0.00007 0.00007 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.719000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177171 5.322856 7.730769 2 9 0 -0.341228 7.440020 1.383429 3 9 0 2.915622 10.185426 4.810313 4 8 0 2.685854 5.923681 5.016326 5 1 0 1.734681 5.741372 4.992847 6 7 0 5.232847 6.059823 1.634854 7 7 0 4.966880 8.136989 2.516460 8 7 0 4.760961 7.180741 3.466588 9 7 0 1.865839 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244872 7.411622 1.444664 12 6 0 4.921526 5.954217 2.915366 13 6 0 4.395558 7.545135 4.819534 14 6 0 2.882907 7.327504 5.122017 15 6 0 1.989006 8.115135 4.089764 16 6 0 1.184002 7.418087 3.178642 17 6 0 0.434394 8.130209 2.248609 18 6 0 0.408390 9.530905 2.237431 19 6 0 1.238086 10.186555 3.120791 20 6 0 2.025776 9.511052 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078999 6.425113 12.174345 27 6 0 0.735756 6.900971 13.432920 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760030 9.173034 12.568958 30 6 0 1.102822 8.687299 11.314407 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470380 7.872761 0.493102 33 1 0 4.800219 5.041085 3.478766 34 1 0 1.170412 6.336593 3.133238 35 1 0 -0.299863 10.041796 1.588198 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589671 4.602992 9.983521 38 1 0 1.205150 5.356371 12.040302 39 1 0 0.594305 6.212620 14.258590 40 1 0 0.635065 10.238378 12.727918 41 1 0 1.248077 9.369635 10.485576 42 1 0 4.649539 8.594083 4.953663 43 1 0 4.966917 6.935400 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747910 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696690 4.043655 4.724255 8 N 5.320803 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615454 11.772741 11.661762 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578369 5.678998 5.051496 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575773 8.617746 6.112432 4.933777 4.880474 25 C 4.013219 9.846908 7.108283 6.396277 6.319815 26 C 4.708112 10.931191 8.470071 7.353274 7.243709 27 C 6.089553 12.109529 9.480970 8.694655 8.577723 28 C 6.799367 12.318278 9.330440 9.185359 9.085956 29 C 6.343519 11.372430 8.115916 8.444486 8.373990 30 C 5.031517 10.112631 6.916203 7.057577 7.002845 31 C 8.226834 13.630187 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968219 8.861051 7.200733 7.077800 39 H 6.775662 12.967325 10.509122 9.480375 9.347541 40 H 7.177183 11.725246 8.239673 9.071438 9.014629 41 H 4.982830 9.439194 5.971167 6.622272 6.600844 42 H 4.952357 6.243892 2.357836 3.315273 4.078711 43 H 3.905426 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596370 5.630290 12.992334 17 C 5.261972 4.540398 4.593924 6.680200 13.790676 18 C 5.973851 4.775006 5.096956 6.927521 13.765752 19 C 5.932626 4.297655 4.643828 6.191730 12.975132 20 C 5.276116 3.573328 3.634121 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334406 10.550871 9.484348 3.731346 4.842387 27 C 12.654079 11.772818 10.752131 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216907 10.946401 10.140504 4.228177 3.520372 30 C 10.846865 9.624845 8.788627 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833055 13.225166 35 H 6.816830 5.677019 6.109494 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348816 7.729695 38 H 11.179917 10.610656 9.459424 4.089911 5.640755 39 H 13.449838 12.676759 11.608858 5.838482 3.496052 40 H 12.714402 11.289567 10.589825 4.864374 3.502419 41 H 10.255171 8.880074 8.148485 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908837 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552218 10.035709 8.145382 7.335102 8.309316 27 C 12.818391 11.359399 9.380805 8.594376 9.504703 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122966 10.994120 8.713248 7.960498 8.632860 30 C 10.779413 9.622688 7.370890 6.585092 7.301244 31 C 14.462023 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930062 6.572364 5.720983 6.872480 38 H 11.524363 9.870833 8.192001 7.386671 8.451998 39 H 13.684373 12.143326 10.262597 9.484600 10.438859 40 H 12.512102 11.533168 9.161736 8.448415 8.997724 41 H 10.077017 9.081156 6.733459 5.967473 6.559662 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313156 7.841736 6.714588 24 C 6.613582 7.707743 8.078413 7.443881 6.350734 25 C 7.919945 8.925713 9.174699 8.480114 7.460699 26 C 9.050950 10.091734 10.432541 9.805131 8.779330 27 C 10.277088 11.255694 11.504898 10.834547 9.862500 28 C 10.513570 11.392127 11.470916 10.709935 9.815246 29 C 9.562303 10.378012 10.343702 9.514391 8.658688 30 C 8.234571 9.107460 9.142505 8.330751 7.408469 31 C 11.875218 12.706061 12.722815 11.943096 11.099229 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375345 8.579323 9.256439 8.854200 7.743559 38 H 9.098359 10.206150 10.684468 10.143444 9.078615 39 H 11.160920 12.163156 12.472123 11.843023 10.861089 40 H 9.972164 10.691144 10.516759 9.626174 8.858100 41 H 7.563328 8.369342 8.292345 7.409961 6.523685 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324650 6.650970 8.023772 35 H 6.056906 7.134463 9.251459 8.982974 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637705 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939009 7.130773 43 H 2.765979 3.475561 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563094 13.813034 14.034329 13.027064 11.697849 33 H 9.559084 10.911654 11.471526 10.771616 9.400153 34 H 9.042002 10.324287 10.700813 9.861371 8.512456 35 H 11.271564 12.297753 12.209855 11.065949 9.919744 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342148 9.491160 9.599411 8.570658 7.283334 43 H 7.720235 8.969576 9.325620 8.504993 7.178301 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090134 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179999 38 H 4.588495 12.564324 9.291061 8.960906 11.552695 39 H 2.677953 14.697647 11.630426 11.140949 13.266536 40 H 2.681273 13.366643 11.397683 10.371520 11.180613 41 H 4.606705 10.950708 8.969361 7.953757 9.056007 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675241 2.455015 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518629 10.425831 8.902738 43 H 3.318124 6.060720 7.687983 9.794561 9.031587 41 42 43 41 H 0.000000 42 H 6.540144 0.000000 43 H 6.661193 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282243391 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000054 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000159 -0.000000029 -0.000000137 2 9 -0.000000514 0.000000182 0.000000203 3 9 -0.000000332 0.000000104 0.000000040 4 8 -0.000000112 0.000000107 -0.000000142 5 1 -0.000000092 0.000000091 -0.000000056 6 7 -0.000000399 0.000000395 -0.000000354 7 7 -0.000000417 0.000000359 -0.000000222 8 7 -0.000000281 0.000000283 -0.000000309 9 7 0.000000162 -0.000000101 0.000000006 10 7 0.000000768 -0.000000568 0.000000300 11 6 -0.000000521 0.000000418 -0.000000283 12 6 -0.000000322 0.000000313 -0.000000328 13 6 -0.000000194 0.000000208 -0.000000201 14 6 -0.000000161 0.000000136 -0.000000083 15 6 -0.000000270 0.000000160 0.000000050 16 6 -0.000000313 0.000000148 0.000000095 17 6 -0.000000455 0.000000150 0.000000192 18 6 -0.000000508 0.000000213 0.000000258 19 6 -0.000000424 0.000000170 0.000000259 20 6 -0.000000306 0.000000177 0.000000142 21 6 -0.000000062 0.000000074 -0.000000025 22 6 0.000000080 -0.000000056 -0.000000017 23 6 0.000000314 -0.000000154 -0.000000079 24 6 0.000000313 -0.000000187 0.000000053 25 6 0.000000377 -0.000000251 0.000000048 26 6 0.000000529 -0.000000342 0.000000061 27 6 0.000000603 -0.000000374 0.000000100 28 6 0.000000583 -0.000000414 0.000000193 29 6 0.000000469 -0.000000376 0.000000246 30 6 0.000000357 -0.000000251 0.000000170 31 6 0.000000708 -0.000000531 0.000000182 32 1 -0.000000600 0.000000470 -0.000000285 33 1 -0.000000211 0.000000297 -0.000000386 34 1 -0.000000302 0.000000157 0.000000022 35 1 -0.000000596 0.000000191 0.000000348 36 1 -0.000000083 0.000000018 0.000000041 37 1 0.000000401 -0.000000186 -0.000000110 38 1 0.000000547 -0.000000311 -0.000000036 39 1 0.000000726 -0.000000457 0.000000057 40 1 0.000000438 -0.000000380 0.000000274 41 1 0.000000268 -0.000000229 0.000000181 42 1 -0.000000226 0.000000189 -0.000000179 43 1 -0.000000102 0.000000187 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 Search for a local minimum. Step number 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 18 19 21 50 DE= -4.55D-12 DEPred=-6.72D-12 R= 6.77D-01 Trust test= 6.77D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00376 0.00479 0.00583 0.00959 Eigenvalues --- 0.01209 0.01467 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01807 0.01946 0.01986 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02217 Eigenvalues --- 0.02232 0.02252 0.02324 0.02419 0.02436 Eigenvalues --- 0.02509 0.03594 0.04581 0.04854 0.05455 Eigenvalues --- 0.05843 0.06287 0.06328 0.07216 0.07649 Eigenvalues --- 0.07962 0.08077 0.09506 0.12832 0.13250 Eigenvalues --- 0.15401 0.15620 0.15733 0.15974 0.15991 Eigenvalues --- 0.16001 0.16004 0.16010 0.16070 0.16151 Eigenvalues --- 0.16366 0.17177 0.19216 0.20065 0.21994 Eigenvalues --- 0.22840 0.22871 0.23015 0.23610 0.23816 Eigenvalues --- 0.23972 0.24374 0.24555 0.24814 0.24974 Eigenvalues --- 0.25017 0.25112 0.25565 0.25575 0.25794 Eigenvalues --- 0.26233 0.27907 0.31267 0.32819 0.33852 Eigenvalues --- 0.34289 0.34651 0.35008 0.35059 0.35314 Eigenvalues --- 0.35384 0.35404 0.35483 0.35585 0.35695 Eigenvalues --- 0.35901 0.35990 0.36413 0.36866 0.38521 Eigenvalues --- 0.39379 0.39662 0.40601 0.41417 0.41934 Eigenvalues --- 0.42842 0.43110 0.44210 0.44401 0.45046 Eigenvalues --- 0.45279 0.45944 0.46103 0.46314 0.48341 Eigenvalues --- 0.48490 0.49560 0.50603 0.50958 0.51208 Eigenvalues --- 0.52246 0.53061 0.54132 0.54777 0.55762 Eigenvalues --- 0.58887 0.64939 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.60634080D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24336840D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00006 -0.00006 -3.08224 D80 0.05913 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D81 0.07003 -0.00000 0.00000 -0.00007 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-3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.038616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322856 7.730772 2 9 0 -0.341232 7.439986 1.383438 3 9 0 2.915602 10.185427 4.810309 4 8 0 2.685872 5.923680 5.016330 5 1 0 1.734701 5.741363 4.992851 6 7 0 5.232856 6.059842 1.634850 7 7 0 4.966872 8.137007 2.516456 8 7 0 4.760963 7.180758 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068937 9.176332 15.990333 11 6 0 5.244867 7.411642 1.444659 12 6 0 4.921538 5.954235 2.915363 13 6 0 4.395561 7.545149 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115126 4.089766 16 6 0 1.184002 7.418070 3.178647 17 6 0 0.434386 8.130184 2.248615 18 6 0 0.408368 9.530879 2.237435 19 6 0 1.238060 10.186538 3.120792 20 6 0 2.025759 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078925 6.425108 12.174328 27 6 0 0.735681 6.900968 13.432902 28 6 0 0.573059 8.281292 13.638888 29 6 0 0.760103 9.173041 12.568973 30 6 0 1.102894 8.687304 11.314422 31 6 0 0.218822 8.776020 14.936414 32 1 0 5.470370 7.872782 0.493097 33 1 0 4.800240 5.041102 3.478764 34 1 0 1.170422 6.336575 3.133244 35 1 0 -0.299892 10.041763 1.588204 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589694 4.602990 9.983525 38 1 0 1.205013 5.356360 12.040272 39 1 0 0.594172 6.212613 14.258559 40 1 0 0.635195 10.238390 12.727946 41 1 0 1.248205 9.369644 10.485605 42 1 0 4.649532 8.594100 4.953659 43 1 0 4.966927 6.935420 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858609 5.747909 5.698567 4.235573 4.859495 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320807 5.517164 3.773459 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712254 11.615449 11.772742 11.661763 11 C 7.299924 5.586507 4.944387 4.638892 5.263152 12 C 5.578375 5.678997 5.051494 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887321 2.979354 23 C 1.705932 8.486930 6.657552 4.479448 4.388273 24 C 2.575773 8.617737 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931154 8.470074 7.353274 7.243698 27 C 6.089554 12.109495 9.480972 8.694654 8.577714 28 C 6.799368 12.318271 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115908 8.444487 8.374001 30 C 5.031518 10.112653 6.916196 7.057578 7.002857 31 C 8.226835 13.630180 10.573412 10.612740 10.506259 32 H 8.350516 5.895315 5.523902 5.657921 6.224625 33 H 5.003934 6.048121 5.638169 2.759276 3.490036 34 H 4.814402 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259509 7.725528 5.255364 5.120912 38 H 4.417923 10.968158 8.861059 7.200733 7.077778 39 H 6.775663 12.967273 10.509125 9.480374 9.347525 40 H 7.177183 11.725286 8.239662 9.071439 9.014646 41 H 4.982831 9.439244 5.971155 6.622274 6.600866 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905434 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421682 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123727 16 C 4.541069 3.907106 3.596370 5.630286 12.992330 17 C 5.261971 4.540399 4.593923 6.680195 13.790669 18 C 5.973850 4.775007 5.096956 6.927516 13.765744 19 C 5.932625 4.297655 4.643828 6.191726 12.975124 20 C 5.276115 3.573327 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792827 24 C 8.913051 8.074827 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394094 2.446095 5.404887 26 C 11.334423 10.550888 9.484367 3.731348 4.842387 27 C 12.654094 11.772832 10.752147 4.874927 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946387 10.140492 4.228175 3.520372 30 C 10.846855 9.624831 8.788613 2.840127 4.845252 31 C 14.472380 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816829 5.677019 6.109494 7.846716 14.429956 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729699 38 H 11.179947 10.610687 9.459458 4.089915 5.640754 39 H 13.449861 12.676782 11.608884 5.838484 3.496052 40 H 12.714383 11.289542 10.589802 4.864371 3.502419 41 H 10.255149 8.880046 8.148456 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859537 2.409750 18 C 5.339605 5.798333 5.148597 4.393068 2.816716 19 C 5.154025 5.614499 4.453366 3.858046 2.406984 20 C 4.620703 4.715353 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552234 10.035728 8.145403 7.335105 8.309305 27 C 12.818405 11.359416 9.380823 8.594378 9.504693 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122954 10.994110 8.713234 7.960495 8.632864 30 C 10.779401 9.622677 7.370874 6.585089 7.301249 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524393 9.870866 8.192038 7.386678 8.451981 39 H 13.684395 12.143351 10.262624 9.484604 10.438844 40 H 12.512080 11.533148 9.161709 8.448410 8.997733 41 H 10.076992 9.081132 6.733425 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713437 8.313148 7.841730 6.714584 24 C 6.613577 7.707736 8.078406 7.443875 6.350730 25 C 7.919940 8.925705 9.174690 8.480107 7.460694 26 C 9.050928 10.091704 10.432512 9.805111 8.779320 27 C 10.277068 11.255666 11.504870 10.834527 9.862489 28 C 10.513565 11.392120 11.470908 10.709927 9.815241 29 C 9.562314 10.378027 10.343715 9.514397 8.658690 30 C 8.234584 9.107478 9.142520 8.330759 7.408472 31 C 11.875213 12.706054 12.722806 11.943087 11.099223 32 H 5.078572 5.339404 5.604986 5.492786 5.188212 33 H 4.337882 5.487839 6.402150 6.268395 5.287748 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256431 8.854194 7.743556 38 H 9.098324 10.206102 10.684422 10.143414 9.078601 39 H 11.160891 12.163115 12.472082 11.842995 10.861075 40 H 9.972187 10.691175 10.516788 9.626190 8.858106 41 H 7.563359 8.369382 8.292383 7.409986 6.523696 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240074 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077831 11.421355 33 H 4.681783 5.301906 6.654019 7.250967 8.699103 34 H 3.901881 4.645472 6.324644 6.650966 8.023767 35 H 6.056905 7.134459 9.251450 8.982965 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765979 3.475565 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563109 13.813047 14.034329 13.027052 11.697837 33 H 9.559105 10.911673 11.471531 10.771608 9.400144 34 H 9.041980 10.324267 10.700810 9.861384 8.512471 35 H 11.271528 12.297718 12.209844 11.065964 9.919763 36 H 6.275002 7.346107 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342172 9.491180 9.599411 8.570639 7.283313 43 H 7.720267 8.969604 9.325624 8.504974 7.178280 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090131 5.274454 3.869523 0.000000 35 H 13.418118 6.260963 7.388651 4.275206 0.000000 36 H 8.652552 6.856885 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564351 9.291096 8.960869 11.552639 39 H 2.677953 14.697667 11.630453 11.140919 13.266486 40 H 2.681273 13.366621 11.397665 10.371544 11.180648 41 H 4.606704 10.950684 8.969339 7.953789 9.056053 42 H 10.923355 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518672 10.425862 8.902704 43 H 3.318123 6.060727 7.688040 9.794603 9.031552 41 42 43 41 H 0.000000 42 H 6.540101 0.000000 43 H 6.661147 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283529243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000056 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1793 1282. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000175 -0.000000060 -0.000000111 2 9 -0.000000483 0.000000216 0.000000247 3 9 -0.000000246 0.000000192 0.000000117 4 8 -0.000000113 0.000000137 -0.000000152 5 1 -0.000000106 0.000000076 -0.000000057 6 7 -0.000000519 0.000000401 -0.000000387 7 7 -0.000000400 0.000000332 -0.000000218 8 7 -0.000000381 0.000000293 -0.000000224 9 7 0.000000155 -0.000000112 0.000000077 10 7 0.000000770 -0.000000579 0.000000280 11 6 -0.000000446 0.000000405 -0.000000291 12 6 -0.000000181 0.000000335 -0.000000345 13 6 -0.000000206 0.000000204 -0.000000229 14 6 -0.000000119 0.000000099 -0.000000053 15 6 -0.000000298 0.000000138 0.000000040 16 6 -0.000000365 0.000000167 0.000000065 17 6 -0.000000442 0.000000197 0.000000169 18 6 -0.000000508 0.000000162 0.000000276 19 6 -0.000000469 0.000000157 0.000000188 20 6 -0.000000392 0.000000124 0.000000069 21 6 -0.000000041 0.000000003 -0.000000023 22 6 0.000000076 -0.000000033 -0.000000020 23 6 0.000000299 -0.000000133 -0.000000054 24 6 0.000000275 -0.000000171 -0.000000047 25 6 0.000000416 -0.000000277 0.000000082 26 6 0.000000527 -0.000000320 0.000000003 27 6 0.000000648 -0.000000446 0.000000082 28 6 0.000000592 -0.000000424 0.000000185 29 6 0.000000447 -0.000000335 0.000000172 30 6 0.000000369 -0.000000298 0.000000132 31 6 0.000000667 -0.000000474 0.000000319 32 1 -0.000000603 0.000000477 -0.000000290 33 1 -0.000000217 0.000000277 -0.000000367 34 1 -0.000000292 0.000000166 0.000000028 35 1 -0.000000574 0.000000182 0.000000367 36 1 -0.000000075 0.000000053 0.000000032 37 1 0.000000399 -0.000000177 -0.000000110 38 1 0.000000573 -0.000000310 -0.000000032 39 1 0.000000729 -0.000000458 0.000000084 40 1 0.000000420 -0.000000356 0.000000289 41 1 0.000000249 -0.000000227 0.000000174 42 1 -0.000000203 0.000000221 -0.000000168 43 1 -0.000000108 0.000000178 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 0.000000018 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 18 19 21 51 DE= 2.00D-11 DEPred=-7.04D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00364 0.00488 0.00589 0.00959 Eigenvalues --- 0.01208 0.01468 0.01472 0.01614 0.01735 Eigenvalues --- 0.01772 0.01808 0.01946 0.01986 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02217 Eigenvalues --- 0.02237 0.02253 0.02324 0.02419 0.02436 Eigenvalues --- 0.02512 0.03595 0.04579 0.04867 0.05476 Eigenvalues --- 0.06021 0.06287 0.06325 0.07304 0.07659 Eigenvalues --- 0.07961 0.08087 0.09512 0.12833 0.13247 Eigenvalues --- 0.15395 0.15628 0.15736 0.15975 0.15991 Eigenvalues --- 0.16002 0.16004 0.16010 0.16073 0.16150 Eigenvalues --- 0.16364 0.17182 0.19243 0.20062 0.21995 Eigenvalues --- 0.22851 0.22873 0.23015 0.23609 0.23815 Eigenvalues --- 0.23974 0.24374 0.24560 0.24811 0.24972 Eigenvalues --- 0.25018 0.25113 0.25565 0.25578 0.25795 Eigenvalues --- 0.26243 0.27906 0.31267 0.32816 0.33842 Eigenvalues --- 0.34284 0.34648 0.35008 0.35058 0.35314 Eigenvalues --- 0.35384 0.35404 0.35483 0.35586 0.35697 Eigenvalues --- 0.35901 0.35988 0.36408 0.36860 0.38532 Eigenvalues --- 0.39389 0.39651 0.40596 0.41437 0.41935 Eigenvalues --- 0.42848 0.43115 0.44209 0.44419 0.45048 Eigenvalues --- 0.45285 0.45946 0.46104 0.46329 0.48350 Eigenvalues --- 0.48493 0.49573 0.50603 0.50960 0.51200 Eigenvalues --- 0.52244 0.53067 0.54127 0.54775 0.55716 Eigenvalues --- 0.58890 0.64947 1.25735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.03437480D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.09395950D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 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0.00006 0.07003 D82 -3.07192 0.00000 0.00000 0.00006 0.00006 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13337 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.691574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341228 7.440017 1.383430 3 9 0 2.915620 10.185427 4.810313 4 8 0 2.685856 5.923681 5.016327 5 1 0 1.734684 5.741371 4.992848 6 7 0 5.232848 6.059824 1.634853 7 7 0 4.966879 8.136991 2.516460 8 7 0 4.760961 7.180743 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244871 7.411624 1.444664 12 6 0 4.921528 5.954219 2.915366 13 6 0 4.395559 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418085 3.178643 17 6 0 0.434393 8.130207 2.248610 18 6 0 0.408388 9.530903 2.237432 19 6 0 1.238083 10.186553 3.120791 20 6 0 2.025774 9.511051 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078991 6.425112 12.174343 27 6 0 0.735748 6.900971 13.432918 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760038 9.173035 12.568960 30 6 0 1.102829 8.687299 11.314408 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872763 0.493102 33 1 0 4.800221 5.041087 3.478766 34 1 0 1.170413 6.336591 3.133238 35 1 0 -0.299866 10.041793 1.588199 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205136 5.356370 12.040299 39 1 0 0.594292 6.212619 14.258587 40 1 0 0.635078 10.238379 12.727921 41 1 0 1.248090 9.369635 10.485579 42 1 0 4.649538 8.594085 4.953663 43 1 0 4.966918 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698569 4.235572 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712260 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575773 8.617745 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931187 8.470071 7.353274 7.243708 27 C 6.089553 12.109525 9.480971 8.694655 8.577722 28 C 6.799367 12.318277 9.330439 9.185359 9.085956 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916202 7.057577 7.002846 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255365 5.120914 38 H 4.417921 10.968213 8.861052 7.200733 7.077797 39 H 6.775662 12.967319 10.509122 9.480375 9.347539 40 H 7.177183 11.725250 8.239672 9.071439 9.014631 41 H 4.982830 9.439199 5.971165 6.622273 6.600846 42 H 4.952357 6.243892 2.357836 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775006 5.096957 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276117 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334408 10.550872 9.484350 3.731347 4.842387 27 C 12.654081 11.772819 10.752133 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788625 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729695 38 H 11.179920 10.610659 9.459427 4.089911 5.640755 39 H 13.449840 12.676761 11.608861 5.838482 3.496052 40 H 12.714400 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880071 8.148482 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817309 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552220 10.035711 8.145384 7.335102 8.309315 27 C 12.818393 11.359401 9.380807 8.594376 9.504702 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994119 8.713247 7.960497 8.632860 30 C 10.779412 9.622687 7.370888 6.585092 7.301244 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524366 9.870836 8.192005 7.386672 8.451996 39 H 13.684376 12.143328 10.262600 9.484600 10.438857 40 H 12.512099 11.533166 9.161733 8.448414 8.997724 41 H 10.077014 9.081153 6.733455 5.967472 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443880 6.350733 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050947 10.091731 10.432538 9.805129 8.779329 27 C 10.277086 11.255691 11.504895 10.834544 9.862499 28 C 10.513569 11.392126 11.470915 10.709934 9.815246 29 C 9.562304 10.378013 10.343703 9.514391 8.658688 30 C 8.234572 9.107462 9.142506 8.330752 7.408469 31 C 11.875217 12.706060 12.722814 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854199 7.743559 38 H 9.098356 10.206145 10.684463 10.143441 9.078613 39 H 11.160917 12.163152 12.472118 11.843020 10.861087 40 H 9.972166 10.691147 10.516762 9.626175 8.858100 41 H 7.563331 8.369346 8.292348 7.409964 6.523686 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563096 13.813036 14.034329 13.027063 11.697848 33 H 9.559086 10.911656 11.471527 10.771615 9.400152 34 H 9.042000 10.324285 10.700813 9.861372 8.512458 35 H 11.271560 12.297749 12.209853 11.065950 9.919746 36 H 6.274998 7.346104 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342150 9.491162 9.599411 8.570656 7.283332 43 H 7.720238 8.969579 9.325620 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418127 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078667 10.179998 38 H 4.588495 12.564327 9.291065 8.960902 11.552689 39 H 2.677953 14.697649 11.630429 11.140945 13.266530 40 H 2.681273 13.366640 11.397681 10.371522 11.180616 41 H 4.606705 10.950706 8.969359 7.953760 9.056011 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518634 10.425834 8.902735 43 H 3.318123 6.060721 7.687989 9.794565 9.031584 41 42 43 41 H 0.000000 42 H 6.540139 0.000000 43 H 6.661188 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282182348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000050 0.000029 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1993 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000146 -0.000000032 -0.000000080 2 9 -0.000000507 0.000000185 0.000000209 3 9 -0.000000317 0.000000120 0.000000055 4 8 -0.000000096 0.000000106 -0.000000143 5 1 -0.000000107 0.000000095 -0.000000058 6 7 -0.000000401 0.000000405 -0.000000340 7 7 -0.000000418 0.000000387 -0.000000235 8 7 -0.000000281 0.000000276 -0.000000291 9 7 0.000000149 -0.000000120 0.000000063 10 7 0.000000772 -0.000000575 0.000000284 11 6 -0.000000518 0.000000400 -0.000000282 12 6 -0.000000325 0.000000297 -0.000000350 13 6 -0.000000191 0.000000202 -0.000000204 14 6 -0.000000158 0.000000109 -0.000000109 15 6 -0.000000245 0.000000131 0.000000080 16 6 -0.000000334 0.000000142 0.000000072 17 6 -0.000000469 0.000000145 0.000000184 18 6 -0.000000518 0.000000170 0.000000242 19 6 -0.000000433 0.000000250 0.000000254 20 6 -0.000000299 0.000000166 0.000000145 21 6 -0.000000061 0.000000076 -0.000000024 22 6 0.000000077 -0.000000077 -0.000000014 23 6 0.000000316 -0.000000108 -0.000000094 24 6 0.000000319 -0.000000228 0.000000028 25 6 0.000000379 -0.000000269 0.000000052 26 6 0.000000539 -0.000000314 0.000000015 27 6 0.000000618 -0.000000447 0.000000072 28 6 0.000000594 -0.000000437 0.000000156 29 6 0.000000477 -0.000000336 0.000000188 30 6 0.000000361 -0.000000298 0.000000158 31 6 0.000000678 -0.000000488 0.000000291 32 1 -0.000000600 0.000000474 -0.000000284 33 1 -0.000000212 0.000000295 -0.000000383 34 1 -0.000000299 0.000000151 0.000000026 35 1 -0.000000599 0.000000198 0.000000345 36 1 -0.000000085 0.000000042 0.000000042 37 1 0.000000407 -0.000000151 -0.000000137 38 1 0.000000543 -0.000000290 -0.000000023 39 1 0.000000723 -0.000000453 0.000000074 40 1 0.000000432 -0.000000366 0.000000288 41 1 0.000000264 -0.000000224 0.000000191 42 1 -0.000000225 0.000000205 -0.000000178 43 1 -0.000000100 0.000000184 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 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 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 18 19 21 52 DE= -2.09D-11 DEPred=-5.69D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00374 0.00481 0.00582 0.00958 Eigenvalues --- 0.01209 0.01468 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01808 0.01947 0.01985 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02218 Eigenvalues --- 0.02234 0.02252 0.02324 0.02419 0.02436 Eigenvalues --- 0.02510 0.03595 0.04581 0.04861 0.05460 Eigenvalues --- 0.05857 0.06288 0.06329 0.07223 0.07649 Eigenvalues --- 0.07962 0.08075 0.09506 0.12832 0.13252 Eigenvalues --- 0.15395 0.15622 0.15733 0.15975 0.15991 Eigenvalues --- 0.16002 0.16004 0.16010 0.16068 0.16150 Eigenvalues --- 0.16364 0.17186 0.19215 0.20074 0.21993 Eigenvalues --- 0.22843 0.22864 0.23016 0.23609 0.23814 Eigenvalues --- 0.23972 0.24374 0.24563 0.24813 0.24974 Eigenvalues --- 0.25016 0.25108 0.25565 0.25588 0.25795 Eigenvalues --- 0.26244 0.27909 0.31271 0.32810 0.33848 Eigenvalues --- 0.34282 0.34655 0.35007 0.35060 0.35314 Eigenvalues --- 0.35384 0.35403 0.35484 0.35586 0.35699 Eigenvalues --- 0.35904 0.35988 0.36409 0.36870 0.38527 Eigenvalues --- 0.39395 0.39651 0.40587 0.41445 0.41936 Eigenvalues --- 0.42843 0.43125 0.44211 0.44432 0.45052 Eigenvalues --- 0.45285 0.45954 0.46107 0.46343 0.48347 Eigenvalues --- 0.48486 0.49573 0.50602 0.50960 0.51203 Eigenvalues --- 0.52244 0.53071 0.54130 0.54768 0.55682 Eigenvalues --- 0.58891 0.64947 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.86394181D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24138708D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05912 -0.00000 0.00000 -0.00005 -0.00005 0.05907 D81 0.07003 -0.00000 0.00000 -0.00006 -0.00006 0.06997 D82 -3.07186 -0.00000 0.00000 -0.00006 -0.00006 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.799450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322856 7.730772 2 9 0 -0.341232 7.439989 1.383437 3 9 0 2.915603 10.185427 4.810310 4 8 0 2.685871 5.923680 5.016330 5 1 0 1.734700 5.741364 4.992851 6 7 0 5.232855 6.059840 1.634851 7 7 0 4.966873 8.137006 2.516456 8 7 0 4.760963 7.180756 3.466584 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068936 9.176331 15.990333 11 6 0 5.244868 7.411639 1.444660 12 6 0 4.921538 5.954233 2.915363 13 6 0 4.395561 7.545148 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989003 8.115127 4.089766 16 6 0 1.184002 7.418071 3.178646 17 6 0 0.434386 8.130186 2.248615 18 6 0 0.408370 9.530881 2.237435 19 6 0 1.238062 10.186540 3.120792 20 6 0 2.025760 9.511044 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078931 6.425108 12.174329 27 6 0 0.735687 6.900968 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760097 9.173041 12.568972 30 6 0 1.102888 8.687304 11.314421 31 6 0 0.218822 8.776020 14.936415 32 1 0 5.470371 7.872780 0.493097 33 1 0 4.800239 5.041101 3.478765 34 1 0 1.170421 6.336577 3.133243 35 1 0 -0.299890 10.041765 1.588203 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205023 5.356361 12.040274 39 1 0 0.594182 6.212613 14.258561 40 1 0 0.635185 10.238389 12.727944 41 1 0 1.248195 9.369643 10.485602 42 1 0 4.649533 8.594099 4.953659 43 1 0 4.966927 6.935419 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859494 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320807 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615450 11.772742 11.661763 11 C 7.299924 5.586507 4.944388 4.638892 5.263151 12 C 5.578374 5.678998 5.051495 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142334 2.379716 3.651621 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486931 6.657552 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396277 6.319814 26 C 4.708113 10.931157 8.470074 7.353274 7.243698 27 C 6.089553 12.109497 9.480972 8.694654 8.577715 28 C 6.799368 12.318271 9.330437 9.185359 9.085957 29 C 6.343520 11.372449 8.115909 8.444487 8.374000 30 C 5.031517 10.112652 6.916197 7.057578 7.002857 31 C 8.226835 13.630181 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048122 5.638170 2.759276 3.490036 34 H 4.814402 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120912 38 H 4.417922 10.968162 8.861058 7.200733 7.077779 39 H 6.775663 12.967277 10.509125 9.480374 9.347526 40 H 7.177183 11.725283 8.239663 9.071439 9.014645 41 H 4.982831 9.439240 5.971156 6.622274 6.600865 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905433 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907106 3.596370 5.630287 12.992330 17 C 5.261971 4.540399 4.593924 6.680195 13.790670 18 C 5.973851 4.775007 5.096957 6.927516 13.765745 19 C 5.932626 4.297656 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028267 6.846634 2.313014 7.792827 24 C 8.913051 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334422 10.550886 9.484365 3.731348 4.842388 27 C 12.654093 11.772831 10.752146 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946388 10.140493 4.228175 3.520372 30 C 10.846856 9.624832 8.788614 2.840127 4.845253 31 C 14.472379 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816830 5.677020 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224717 8.924781 7.692356 3.348815 7.729699 38 H 11.179944 10.610684 9.459455 4.089914 5.640754 39 H 13.449859 12.676780 11.608882 5.838484 3.496053 40 H 12.714384 11.289545 10.589804 4.864371 3.502419 41 H 10.255151 8.880048 8.148459 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578457 2.583334 3.656007 23 C 8.879312 7.212603 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552233 10.035726 8.145402 7.335105 8.309305 27 C 12.818404 11.359414 9.380821 8.594378 9.504694 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122955 10.994111 8.713235 7.960495 8.632864 30 C 10.779402 9.622678 7.370875 6.585089 7.301249 31 C 14.462023 13.213012 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703660 7.930066 6.572367 5.720983 6.872477 38 H 11.524390 9.870863 8.192035 7.386677 8.451982 39 H 13.684393 12.143348 10.262622 9.484603 10.438845 40 H 12.512082 11.533150 9.161711 8.448410 8.997732 41 H 10.076995 9.081134 6.733428 5.967468 6.559675 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320931 23 C 6.514683 7.713438 8.313148 7.841730 6.714585 24 C 6.613577 7.707736 8.078406 7.443875 6.350731 25 C 7.919940 8.925705 9.174691 8.480107 7.460695 26 C 9.050929 10.091706 10.432514 9.805112 8.779321 27 C 10.277070 11.255668 11.504872 10.834528 9.862490 28 C 10.513566 11.392120 11.470908 10.709928 9.815242 29 C 9.562313 10.378026 10.343714 9.514397 8.658690 30 C 8.234583 9.107476 9.142519 8.330759 7.408471 31 C 11.875214 12.706055 12.722807 11.943088 11.099224 32 H 5.078572 5.339405 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854194 7.743556 38 H 9.098326 10.206105 10.684425 10.143416 9.078602 39 H 11.160893 12.163118 12.472085 11.842997 10.861076 40 H 9.972185 10.691173 10.516786 9.626189 8.858106 41 H 7.563356 8.369379 8.292380 7.409984 6.523695 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077831 11.421355 33 H 4.681783 5.301905 6.654018 7.250966 8.699102 34 H 3.901881 4.645472 6.324644 6.650966 8.023767 35 H 6.056905 7.134459 9.251450 8.982966 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765979 3.475565 5.226296 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813046 14.034329 13.027053 11.697838 33 H 9.559103 10.911670 11.471530 10.771608 9.400144 34 H 9.041982 10.324268 10.700810 9.861383 8.512470 35 H 11.271531 12.297721 12.209845 11.065963 9.919761 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491178 9.599412 8.570641 7.283315 43 H 7.720265 8.969602 9.325623 8.504975 7.178281 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869524 0.000000 35 H 13.418119 6.260964 7.388652 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527235 5.863935 37 H 6.620013 10.761942 7.267148 7.078662 10.179990 38 H 4.588495 12.564349 9.291093 8.960871 11.552643 39 H 2.677953 14.697666 11.630450 11.140921 13.266489 40 H 2.681273 13.366623 11.397666 10.371542 11.180646 41 H 4.606705 10.950686 8.969340 7.953787 9.056049 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340397 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518669 10.425860 8.902707 43 H 3.318123 6.060727 7.688035 9.794599 9.031554 41 42 43 41 H 0.000000 42 H 6.540105 0.000000 43 H 6.661151 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283179386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2914 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1781 1236. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000183 -0.000000062 -0.000000148 2 9 -0.000000499 0.000000204 0.000000229 3 9 -0.000000330 0.000000120 0.000000042 4 8 -0.000000123 0.000000120 -0.000000151 5 1 -0.000000091 0.000000086 -0.000000057 6 7 -0.000000504 0.000000386 -0.000000368 7 7 -0.000000404 0.000000343 -0.000000228 8 7 -0.000000363 0.000000270 -0.000000222 9 7 0.000000168 -0.000000157 0.000000028 10 7 0.000000765 -0.000000572 0.000000299 11 6 -0.000000454 0.000000424 -0.000000291 12 6 -0.000000208 0.000000333 -0.000000347 13 6 -0.000000186 0.000000210 -0.000000216 14 6 -0.000000141 0.000000084 -0.000000012 15 6 -0.000000300 0.000000244 0.000000029 16 6 -0.000000355 0.000000161 0.000000076 17 6 -0.000000459 0.000000135 0.000000160 18 6 -0.000000509 0.000000168 0.000000262 19 6 -0.000000391 0.000000176 0.000000279 20 6 -0.000000331 0.000000150 0.000000114 21 6 -0.000000057 0.000000015 0.000000019 22 6 0.000000086 0.000000025 -0.000000035 23 6 0.000000301 -0.000000136 -0.000000057 24 6 0.000000278 -0.000000107 -0.000000043 25 6 0.000000412 -0.000000253 0.000000077 26 6 0.000000526 -0.000000307 0.000000030 27 6 0.000000639 -0.000000380 0.000000113 28 6 0.000000591 -0.000000410 0.000000186 29 6 0.000000436 -0.000000377 0.000000213 30 6 0.000000354 -0.000000288 0.000000165 31 6 0.000000699 -0.000000522 0.000000203 32 1 -0.000000601 0.000000478 -0.000000295 33 1 -0.000000216 0.000000289 -0.000000374 34 1 -0.000000292 0.000000156 0.000000024 35 1 -0.000000599 0.000000200 0.000000343 36 1 -0.000000073 0.000000013 0.000000024 37 1 0.000000394 -0.000000212 -0.000000088 38 1 0.000000577 -0.000000330 -0.000000032 39 1 0.000000736 -0.000000452 0.000000071 40 1 0.000000420 -0.000000384 0.000000281 41 1 0.000000245 -0.000000235 0.000000180 42 1 -0.000000211 0.000000209 -0.000000172 43 1 -0.000000112 0.000000186 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000307 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 0.000000020 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 18 19 21 53 DE= 2.41D-11 DEPred=-4.80D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00357 0.00492 0.00588 0.00958 Eigenvalues --- 0.01209 0.01468 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01810 0.01946 0.01984 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02217 Eigenvalues --- 0.02241 0.02255 0.02324 0.02419 0.02436 Eigenvalues --- 0.02515 0.03596 0.04579 0.04872 0.05483 Eigenvalues --- 0.06092 0.06283 0.06330 0.07341 0.07662 Eigenvalues --- 0.07961 0.08103 0.09514 0.12833 0.13241 Eigenvalues --- 0.15388 0.15629 0.15734 0.15975 0.15990 Eigenvalues --- 0.16002 0.16003 0.16010 0.16069 0.16149 Eigenvalues --- 0.16360 0.17192 0.19249 0.20050 0.21992 Eigenvalues --- 0.22854 0.22864 0.23017 0.23608 0.23813 Eigenvalues --- 0.23975 0.24375 0.24566 0.24804 0.24972 Eigenvalues --- 0.25019 0.25113 0.25562 0.25589 0.25795 Eigenvalues --- 0.26250 0.27906 0.31267 0.32794 0.33838 Eigenvalues --- 0.34277 0.34645 0.35006 0.35059 0.35313 Eigenvalues --- 0.35384 0.35402 0.35482 0.35586 0.35698 Eigenvalues --- 0.35904 0.35986 0.36397 0.36865 0.38528 Eigenvalues --- 0.39407 0.39645 0.40578 0.41449 0.41935 Eigenvalues --- 0.42830 0.43140 0.44206 0.44423 0.45053 Eigenvalues --- 0.45299 0.45957 0.46106 0.46358 0.48346 Eigenvalues --- 0.48484 0.49554 0.50598 0.50967 0.51182 Eigenvalues --- 0.52241 0.53074 0.54135 0.54756 0.55633 Eigenvalues --- 0.58890 0.64954 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.25159999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37540 0.62460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 -0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.156901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177178 5.322857 7.730770 2 9 0 -0.341230 7.440006 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992849 6 7 0 5.232851 6.059830 1.634853 7 7 0 4.966877 8.136996 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411629 1.444662 12 6 0 4.921532 5.954224 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434391 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481120 9.373388 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078969 6.425110 12.174338 27 6 0 0.735725 6.900970 13.432912 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760060 9.173037 12.568965 30 6 0 1.102851 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872768 0.493100 33 1 0 4.800228 5.041092 3.478767 34 1 0 1.170416 6.336586 3.133241 35 1 0 -0.299875 10.041783 1.588200 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589681 4.602992 9.983522 38 1 0 1.205094 5.356366 12.040290 39 1 0 0.594251 6.212617 14.258577 40 1 0 0.635118 10.238383 12.727930 41 1 0 1.248129 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966921 6.935409 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931176 8.470072 7.353274 7.243704 27 C 6.089553 12.109515 9.480971 8.694654 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968194 8.861054 7.200733 7.077790 39 H 6.775662 12.967303 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239669 9.071439 9.014636 41 H 4.982830 9.439214 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334412 10.550878 9.484355 3.731347 4.842387 27 C 12.654085 11.772823 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946396 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348815 7.729697 38 H 11.179928 10.610668 9.459437 4.089912 5.640755 39 H 13.449847 12.676768 11.608868 5.838483 3.496053 40 H 12.714394 11.289558 10.589816 4.864373 3.502419 41 H 10.255162 8.880063 8.148473 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090910 26 C 11.552224 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380812 8.594376 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960497 8.632862 30 C 10.779408 9.622683 7.370884 6.585091 7.301246 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524375 9.870845 8.192016 7.386673 8.451991 39 H 13.684382 12.143335 10.262608 9.484601 10.438853 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077007 9.081146 6.733445 5.967471 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432529 9.805123 8.779326 27 C 10.277080 11.255682 11.504887 10.834538 9.862496 28 C 10.513568 11.392124 11.470913 10.709932 9.815244 29 C 9.562307 10.378018 10.343708 9.514394 8.658689 30 C 8.234576 9.107467 9.142511 8.330755 7.408470 31 C 11.875216 12.706058 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098344 10.206130 10.684449 10.143431 9.078609 39 H 11.160908 12.163139 12.472106 11.843012 10.861083 40 H 9.972173 10.691157 10.516771 9.626181 8.858103 41 H 7.563341 8.369358 8.292360 7.409971 6.523690 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235303 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250963 8.699099 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874213 2.723820 2.752499 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697844 33 H 9.559092 10.911661 11.471527 10.771612 9.400149 34 H 9.041993 10.324278 10.700811 9.861376 8.512462 35 H 11.271550 12.297738 12.209851 11.065955 9.919752 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491168 9.599411 8.570651 7.283326 43 H 7.720248 8.969587 9.325621 8.504985 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564334 9.291074 8.960890 11.552672 39 H 2.677953 14.697655 11.630436 11.140936 13.266515 40 H 2.681273 13.366634 11.397675 10.371529 11.180628 41 H 4.606705 10.950699 8.969352 7.953770 9.056026 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518647 10.425844 8.902724 43 H 3.318123 6.060723 7.688006 9.794578 9.031573 41 42 43 41 H 0.000000 42 H 6.540127 0.000000 43 H 6.661174 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282663658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2385 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000064 -0.000000133 2 9 -0.000000491 0.000000207 0.000000234 3 9 -0.000000261 0.000000170 0.000000096 4 8 -0.000000096 0.000000137 -0.000000136 5 1 -0.000000117 0.000000076 -0.000000059 6 7 -0.000000424 0.000000414 -0.000000377 7 7 -0.000000425 0.000000329 -0.000000231 8 7 -0.000000304 0.000000302 -0.000000242 9 7 0.000000169 -0.000000106 0.000000020 10 7 0.000000770 -0.000000573 0.000000290 11 6 -0.000000491 0.000000410 -0.000000292 12 6 -0.000000296 0.000000330 -0.000000347 13 6 -0.000000207 0.000000196 -0.000000216 14 6 -0.000000137 0.000000151 -0.000000106 15 6 -0.000000293 0.000000094 0.000000039 16 6 -0.000000327 0.000000177 0.000000089 17 6 -0.000000434 0.000000234 0.000000191 18 6 -0.000000488 0.000000191 0.000000296 19 6 -0.000000506 0.000000107 0.000000155 20 6 -0.000000381 0.000000137 0.000000095 21 6 -0.000000044 0.000000031 -0.000000043 22 6 0.000000072 -0.000000018 0.000000001 23 6 0.000000307 -0.000000162 -0.000000061 24 6 0.000000288 -0.000000163 0.000000001 25 6 0.000000393 -0.000000261 0.000000078 26 6 0.000000528 -0.000000324 0.000000030 27 6 0.000000623 -0.000000419 0.000000096 28 6 0.000000587 -0.000000421 0.000000194 29 6 0.000000460 -0.000000345 0.000000207 30 6 0.000000367 -0.000000282 0.000000145 31 6 0.000000686 -0.000000502 0.000000252 32 1 -0.000000600 0.000000472 -0.000000285 33 1 -0.000000215 0.000000279 -0.000000371 34 1 -0.000000296 0.000000170 0.000000025 35 1 -0.000000563 0.000000171 0.000000379 36 1 -0.000000082 0.000000038 0.000000040 37 1 0.000000398 -0.000000198 -0.000000101 38 1 0.000000555 -0.000000317 -0.000000031 39 1 0.000000724 -0.000000457 0.000000074 40 1 0.000000431 -0.000000366 0.000000285 41 1 0.000000261 -0.000000225 0.000000179 42 1 -0.000000217 0.000000202 -0.000000172 43 1 -0.000000095 0.000000181 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000012 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 18 19 21 54 DE= 2.27D-12 DEPred=-8.16D-12 R=-2.79D-01 Trust test=-2.79D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00368 0.00482 0.00582 0.00958 Eigenvalues --- 0.01209 0.01468 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01809 0.01946 0.01984 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02218 Eigenvalues --- 0.02236 0.02253 0.02325 0.02419 0.02436 Eigenvalues --- 0.02512 0.03596 0.04581 0.04864 0.05462 Eigenvalues --- 0.05864 0.06284 0.06316 0.07230 0.07653 Eigenvalues --- 0.07962 0.08073 0.09507 0.12832 0.13236 Eigenvalues --- 0.15390 0.15624 0.15727 0.15974 0.15990 Eigenvalues --- 0.16002 0.16003 0.16010 0.16071 0.16149 Eigenvalues --- 0.16363 0.17196 0.19223 0.20039 0.21990 Eigenvalues --- 0.22842 0.22856 0.23018 0.23608 0.23812 Eigenvalues --- 0.23971 0.24374 0.24568 0.24808 0.24971 Eigenvalues --- 0.25016 0.25103 0.25564 0.25599 0.25795 Eigenvalues --- 0.26253 0.27911 0.31268 0.32802 0.33839 Eigenvalues --- 0.34271 0.34648 0.35006 0.35057 0.35315 Eigenvalues --- 0.35384 0.35402 0.35483 0.35586 0.35698 Eigenvalues --- 0.35903 0.35985 0.36398 0.36870 0.38518 Eigenvalues --- 0.39405 0.39662 0.40579 0.41450 0.41934 Eigenvalues --- 0.42823 0.43121 0.44208 0.44419 0.45056 Eigenvalues --- 0.45289 0.45951 0.46105 0.46358 0.48348 Eigenvalues --- 0.48481 0.49581 0.50610 0.50963 0.51196 Eigenvalues --- 0.52242 0.53070 0.54130 0.54751 0.55596 Eigenvalues --- 0.58891 0.64933 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.32332574D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18276269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82545 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08181 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00003 -0.00003 -3.08222 D80 0.05910 -0.00000 0.00000 -0.00003 -0.00003 0.05907 D81 0.07001 -0.00000 0.00000 -0.00003 -0.00003 0.06998 D82 -3.07188 -0.00000 0.00000 -0.00003 -0.00003 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.148790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322856 7.730771 2 9 0 -0.341232 7.439993 1.383437 3 9 0 2.915606 10.185427 4.810310 4 8 0 2.685869 5.923680 5.016329 5 1 0 1.734698 5.741365 4.992851 6 7 0 5.232854 6.059838 1.634851 7 7 0 4.966873 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068937 9.176331 15.990333 11 6 0 5.244868 7.411637 1.444660 12 6 0 4.921537 5.954231 2.915363 13 6 0 4.395561 7.545147 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089766 16 6 0 1.184002 7.418073 3.178646 17 6 0 0.434387 8.130189 2.248615 18 6 0 0.408372 9.530885 2.237435 19 6 0 1.238065 10.186542 3.120792 20 6 0 2.025762 9.511045 4.009957 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078939 6.425108 12.174331 27 6 0 0.735695 6.900968 13.432905 28 6 0 0.573058 8.281291 13.638889 29 6 0 0.760089 9.173040 12.568970 30 6 0 1.102880 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470371 7.872777 0.493097 33 1 0 4.800237 5.041099 3.478765 34 1 0 1.170420 6.336579 3.133243 35 1 0 -0.299887 10.041769 1.588204 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205039 5.356362 12.040278 39 1 0 0.594197 6.212614 14.258565 40 1 0 0.635170 10.238388 12.727940 41 1 0 1.248180 9.369642 10.485599 42 1 0 4.649534 8.594097 4.953659 43 1 0 4.966926 6.935416 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858608 5.747911 5.698568 4.235572 4.859494 7 N 6.549112 5.472252 3.696689 4.043655 4.724254 8 N 5.320807 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712254 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578374 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863692 18 C 7.142335 2.379716 3.651621 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486931 6.657553 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846900 7.108282 6.396278 6.319814 26 C 4.708113 10.931160 8.470073 7.353274 7.243700 27 C 6.089553 12.109500 9.480972 8.694655 8.577716 28 C 6.799368 12.318271 9.330437 9.185359 9.085956 29 C 6.343520 11.372445 8.115910 8.444487 8.373998 30 C 5.031517 10.112648 6.916197 7.057578 7.002855 31 C 8.226835 13.630181 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048124 5.638170 2.759276 3.490037 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132353 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725529 5.255364 5.120912 38 H 4.417922 10.968169 8.861058 7.200733 7.077782 39 H 6.775663 12.967282 10.509125 9.480374 9.347528 40 H 7.177183 11.725277 8.239664 9.071439 9.014643 41 H 4.982831 9.439233 5.971157 6.622274 6.600862 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905433 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617343 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541070 3.907106 3.596371 5.630287 12.992330 17 C 5.261972 4.540398 4.593924 6.680195 13.790670 18 C 5.973852 4.775007 5.096957 6.927516 13.765745 19 C 5.932626 4.297656 4.643829 6.191726 12.975125 20 C 5.276116 3.573328 3.634121 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028267 6.846634 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334420 10.550885 9.484363 3.731348 4.842388 27 C 12.654091 11.772829 10.752144 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216900 10.946390 10.140494 4.228175 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845253 31 C 14.472380 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816831 5.677020 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224717 8.924781 7.692356 3.348816 7.729698 38 H 11.179941 10.610681 9.459451 4.089914 5.640755 39 H 13.449857 12.676778 11.608879 5.838484 3.496053 40 H 12.714386 11.289548 10.589807 4.864372 3.502419 41 H 10.255154 8.880052 8.148462 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017119 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578457 2.583334 3.656007 23 C 8.879312 7.212603 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700301 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552231 10.035724 8.145400 7.335105 8.309306 27 C 12.818403 11.359413 9.380820 8.594377 9.504694 28 C 13.087449 11.803324 9.640254 8.875935 9.654960 29 C 12.122956 10.994112 8.713237 7.960495 8.632863 30 C 10.779404 9.622680 7.370877 6.585090 7.301248 31 C 14.462024 13.213012 11.014151 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703661 7.930066 6.572367 5.720983 6.872477 38 H 11.524387 9.870859 8.192032 7.386676 8.451984 39 H 13.684391 12.143346 10.262619 9.484603 10.438847 40 H 12.512084 11.533152 9.161715 8.448411 8.997731 41 H 10.076997 9.081137 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713438 8.313149 7.841730 6.714585 24 C 6.613577 7.707736 8.078406 7.443875 6.350731 25 C 7.919940 8.925706 9.174691 8.480107 7.460695 26 C 9.050931 10.091709 10.432516 9.805114 8.779321 27 C 10.277071 11.255671 11.504875 10.834530 9.862491 28 C 10.513566 11.392120 11.470908 10.709928 9.815242 29 C 9.562311 10.378023 10.343712 9.514395 8.658689 30 C 8.234581 9.107473 9.142516 8.330757 7.408471 31 C 11.875214 12.706055 12.722807 11.943088 11.099224 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854195 7.743556 38 H 9.098330 10.206110 10.684429 10.143419 9.078603 39 H 11.160896 12.163122 12.472089 11.843000 10.861077 40 H 9.972182 10.691168 10.516781 9.626186 8.858104 41 H 7.563352 8.369374 8.292375 7.409980 6.523693 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077830 11.421355 33 H 4.681783 5.301905 6.654018 7.250966 8.699102 34 H 3.901881 4.645472 6.324645 6.650966 8.023767 35 H 6.056905 7.134459 9.251451 8.982966 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475565 5.226296 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813045 14.034329 13.027055 11.697839 33 H 9.559101 10.911669 11.471530 10.771610 9.400146 34 H 9.041984 10.324270 10.700810 9.861381 8.512468 35 H 11.271534 12.297724 12.209845 11.065960 9.919758 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342168 9.491176 9.599412 8.570643 7.283317 43 H 7.720262 8.969599 9.325624 8.504978 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418119 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078662 10.179991 38 H 4.588495 12.564346 9.291089 8.960876 11.552649 39 H 2.677953 14.697664 11.630447 11.140924 13.266494 40 H 2.681273 13.366625 11.397668 10.371539 11.180640 41 H 4.606705 10.950689 8.969343 7.953782 9.056043 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805171 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518664 10.425857 8.902711 43 H 3.318123 6.060727 7.688029 9.794595 9.031559 41 42 43 41 H 0.000000 42 H 6.540110 0.000000 43 H 6.661156 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282880008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000029 -0.000000131 2 9 -0.000000511 0.000000187 0.000000208 3 9 -0.000000354 0.000000097 0.000000027 4 8 -0.000000133 0.000000105 -0.000000147 5 1 -0.000000078 0.000000098 -0.000000058 6 7 -0.000000461 0.000000380 -0.000000343 7 7 -0.000000414 0.000000371 -0.000000225 8 7 -0.000000321 0.000000259 -0.000000277 9 7 0.000000164 -0.000000144 0.000000036 10 7 0.000000767 -0.000000573 0.000000292 11 6 -0.000000482 0.000000426 -0.000000282 12 6 -0.000000266 0.000000312 -0.000000334 13 6 -0.000000169 0.000000215 -0.000000197 14 6 -0.000000172 0.000000073 -0.000000018 15 6 -0.000000271 0.000000246 0.000000042 16 6 -0.000000352 0.000000138 0.000000071 17 6 -0.000000473 0.000000090 0.000000172 18 6 -0.000000527 0.000000168 0.000000223 19 6 -0.000000356 0.000000240 0.000000336 20 6 -0.000000283 0.000000166 0.000000140 21 6 -0.000000062 0.000000034 0.000000029 22 6 0.000000097 -0.000000012 -0.000000067 23 6 0.000000308 -0.000000135 -0.000000077 24 6 0.000000290 -0.000000146 -0.000000004 25 6 0.000000402 -0.000000256 0.000000063 26 6 0.000000527 -0.000000317 0.000000044 27 6 0.000000632 -0.000000378 0.000000101 28 6 0.000000593 -0.000000418 0.000000168 29 6 0.000000445 -0.000000381 0.000000223 30 6 0.000000350 -0.000000276 0.000000175 31 6 0.000000698 -0.000000518 0.000000211 32 1 -0.000000599 0.000000478 -0.000000295 33 1 -0.000000213 0.000000301 -0.000000386 34 1 -0.000000295 0.000000153 0.000000025 35 1 -0.000000619 0.000000213 0.000000324 36 1 -0.000000077 0.000000012 0.000000029 37 1 0.000000397 -0.000000188 -0.000000104 38 1 0.000000570 -0.000000316 -0.000000033 39 1 0.000000736 -0.000000451 0.000000065 40 1 0.000000423 -0.000000385 0.000000277 41 1 0.000000249 -0.000000232 0.000000179 42 1 -0.000000220 0.000000204 -0.000000177 43 1 -0.000000112 0.000000190 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000021 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 18 19 21 55 DE= 6.82D-12 DEPred=-1.15D-12 R=-5.94D+00 Trust test=-5.94D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00359 0.00490 0.00585 0.00957 Eigenvalues --- 0.01209 0.01469 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01810 0.01946 0.01983 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02217 Eigenvalues --- 0.02240 0.02255 0.02324 0.02419 0.02436 Eigenvalues --- 0.02516 0.03596 0.04580 0.04873 0.05481 Eigenvalues --- 0.06031 0.06282 0.06331 0.07311 0.07658 Eigenvalues --- 0.07961 0.08094 0.09511 0.12832 0.13236 Eigenvalues --- 0.15383 0.15628 0.15729 0.15975 0.15990 Eigenvalues --- 0.16002 0.16003 0.16010 0.16070 0.16149 Eigenvalues --- 0.16359 0.17196 0.19243 0.20049 0.21990 Eigenvalues --- 0.22850 0.22860 0.23018 0.23608 0.23810 Eigenvalues --- 0.23971 0.24377 0.24572 0.24804 0.24972 Eigenvalues --- 0.25017 0.25109 0.25562 0.25602 0.25796 Eigenvalues --- 0.26260 0.27910 0.31260 0.32800 0.33835 Eigenvalues --- 0.34268 0.34639 0.35004 0.35061 0.35314 Eigenvalues --- 0.35384 0.35401 0.35482 0.35586 0.35701 Eigenvalues --- 0.35901 0.35982 0.36387 0.36869 0.38533 Eigenvalues --- 0.39415 0.39648 0.40581 0.41451 0.41935 Eigenvalues --- 0.42830 0.43133 0.44207 0.44419 0.45058 Eigenvalues --- 0.45299 0.45959 0.46106 0.46378 0.48338 Eigenvalues --- 0.48484 0.49563 0.50609 0.50969 0.51192 Eigenvalues --- 0.52241 0.53073 0.54127 0.54736 0.55543 Eigenvalues --- 0.58890 0.64952 1.25720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.59415298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01338379D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25956 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08222 0.00000 0.00000 0.00006 0.00006 -3.08216 D80 0.05907 0.00000 0.00000 0.00006 0.00006 0.05914 D81 0.06998 0.00000 0.00000 0.00007 0.00007 0.07005 D82 -3.07191 0.00000 0.00000 0.00007 0.00007 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.748419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322857 7.730768 2 9 0 -0.341227 7.440026 1.383426 3 9 0 2.915626 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734677 5.741374 4.992846 6 7 0 5.232846 6.059819 1.634855 7 7 0 4.966882 8.136986 2.516462 8 7 0 4.760960 7.180738 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411618 1.444666 12 6 0 4.921524 5.954214 2.915367 13 6 0 4.395557 7.545132 4.819535 14 6 0 2.882906 7.327504 5.122017 15 6 0 1.989007 8.115136 4.089763 16 6 0 1.184002 7.418090 3.178641 17 6 0 0.434396 8.130214 2.248607 18 6 0 0.408395 9.530910 2.237429 19 6 0 1.238091 10.186558 3.120789 20 6 0 2.025779 9.511053 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079013 6.425113 12.174348 27 6 0 0.735770 6.900972 13.432923 28 6 0 0.573060 8.281288 13.638890 29 6 0 0.760018 9.173033 12.568956 30 6 0 1.102809 8.687298 11.314404 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470383 7.872757 0.493104 33 1 0 4.800214 5.041082 3.478767 34 1 0 1.170410 6.336596 3.133236 35 1 0 -0.299857 10.041802 1.588195 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589668 4.602992 9.983520 38 1 0 1.205176 5.356373 12.040307 39 1 0 0.594330 6.212621 14.258596 40 1 0 0.635043 10.238376 12.727914 41 1 0 1.248055 9.369633 10.485572 42 1 0 4.649539 8.594080 4.953664 43 1 0 4.966915 6.935396 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149368 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472252 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704305 4.779053 4.227428 4.251601 10 N 9.386941 14.712263 11.615455 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578368 5.678998 5.051496 3.068094 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531000 17 C 6.400984 1.351476 4.116156 4.195008 3.863694 18 C 7.142341 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486942 6.657553 4.479448 4.388276 24 C 2.575772 8.617748 6.112432 4.933777 4.880474 25 C 4.013218 9.846910 7.108284 6.396277 6.319815 26 C 4.708112 10.931199 8.470071 7.353274 7.243711 27 C 6.089552 12.109536 9.480970 8.694654 8.577725 28 C 6.799367 12.318281 9.330441 9.185359 9.085956 29 C 6.343519 11.372428 8.115917 8.444486 8.373988 30 C 5.031517 10.112628 6.916205 7.057577 7.002843 31 C 8.226834 13.630190 10.573417 10.612739 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224626 33 H 5.003926 6.048123 5.638171 2.759276 3.490037 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132361 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259521 7.725529 5.255364 5.120914 38 H 4.417921 10.968231 8.861050 7.200733 7.077804 39 H 6.775662 12.967335 10.509121 9.480374 9.347544 40 H 7.177182 11.725240 8.239676 9.071438 9.014626 41 H 4.982830 9.439187 5.971169 6.622272 6.600840 42 H 4.952356 6.243891 2.357835 3.315273 4.078711 43 H 3.905424 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541070 3.907106 3.596370 5.630291 12.992336 17 C 5.261972 4.540398 4.593924 6.680201 13.790678 18 C 5.973851 4.775006 5.096956 6.927523 13.765756 19 C 5.932626 4.297655 4.643828 6.191731 12.975135 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842387 27 C 12.654076 11.772815 10.752127 4.874925 3.516411 28 C 13.066958 11.959721 11.055561 5.079744 2.596641 29 C 12.216909 10.946403 10.140506 4.228178 3.520372 30 C 10.846867 9.624848 8.788629 2.840130 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338795 4.246765 3.703478 5.833056 13.225167 35 H 6.816830 5.677019 6.109494 7.846724 14.429970 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224711 8.924777 7.692351 3.348815 7.729694 38 H 11.179911 10.610649 9.459417 4.089910 5.640755 39 H 13.449833 12.676754 11.608853 5.838482 3.496052 40 H 12.714405 11.289572 10.589829 4.864375 3.502419 41 H 10.255175 8.880079 8.148490 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908837 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190329 7.090913 26 C 11.552214 10.035704 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504706 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122968 10.994121 8.713250 7.960498 8.632860 30 C 10.779415 9.622690 7.370892 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872481 38 H 11.524357 9.870825 8.191993 7.386669 8.452001 39 H 13.684369 12.143320 10.262591 9.484599 10.438862 40 H 12.512106 11.533171 9.161740 8.448416 8.997723 41 H 10.077021 9.081160 6.733464 5.967474 6.559660 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145325 5.514918 4.320934 23 C 6.514691 7.713448 8.313158 7.841737 6.714589 24 C 6.613583 7.707745 8.078416 7.443882 6.350735 25 C 7.919947 8.925715 9.174702 8.480116 7.460700 26 C 9.050954 10.091740 10.432548 9.805136 8.779333 27 C 10.277092 11.255700 11.504905 10.834551 9.862502 28 C 10.513572 11.392129 11.470919 10.709938 9.815248 29 C 9.562302 10.378011 10.343702 9.514391 8.658689 30 C 8.234569 9.107458 9.142504 8.330751 7.408469 31 C 11.875220 12.706064 12.722818 11.943098 11.099231 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487840 6.402152 6.268396 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375346 8.579325 9.256441 8.854202 7.743560 38 H 9.098366 10.206159 10.684477 10.143450 9.078618 39 H 11.160926 12.163164 12.472131 11.843029 10.861092 40 H 9.972161 10.691140 10.516756 9.626172 8.858100 41 H 7.563324 8.369336 8.292340 7.409958 6.523684 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324651 6.650972 8.023773 35 H 6.056907 7.134465 9.251462 8.982977 10.017463 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226285 5.387279 6.700585 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563091 13.813032 14.034328 13.027066 11.697851 33 H 9.559079 10.911650 11.471524 10.771617 9.400154 34 H 9.042007 10.324290 10.700814 9.861369 8.512454 35 H 11.271572 12.297760 12.209859 11.065948 9.919743 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342143 9.491155 9.599410 8.570661 7.283337 43 H 7.720228 8.969570 9.325618 8.504995 7.178304 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418133 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761938 7.267141 7.078669 10.180002 38 H 4.588496 12.564318 9.291054 8.960913 11.552706 39 H 2.677953 14.697643 11.630420 11.140954 13.266546 40 H 2.681273 13.366647 11.397685 10.371516 11.180609 41 H 4.606705 10.950712 8.969364 7.953752 9.056001 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701584 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340390 4.963044 4.307127 0.000000 41 H 4.117532 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518621 10.425825 8.902744 43 H 3.318124 6.060718 7.687972 9.794552 9.031593 41 42 43 41 H 0.000000 42 H 6.540151 0.000000 43 H 6.661200 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282204330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2461 2027. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000150 -0.000000061 -0.000000087 2 9 -0.000000498 0.000000198 0.000000226 3 9 -0.000000251 0.000000174 0.000000101 4 8 -0.000000079 0.000000134 -0.000000139 5 1 -0.000000128 0.000000073 -0.000000056 6 7 -0.000000411 0.000000422 -0.000000383 7 7 -0.000000411 0.000000336 -0.000000231 8 7 -0.000000303 0.000000307 -0.000000250 9 7 0.000000154 -0.000000090 0.000000046 10 7 0.000000773 -0.000000576 0.000000281 11 6 -0.000000509 0.000000395 -0.000000294 12 6 -0.000000296 0.000000329 -0.000000355 13 6 -0.000000226 0.000000190 -0.000000222 14 6 -0.000000119 0.000000172 -0.000000147 15 6 -0.000000281 0.000000051 0.000000065 16 6 -0.000000306 0.000000173 0.000000102 17 6 -0.000000433 0.000000251 0.000000191 18 6 -0.000000489 0.000000197 0.000000304 19 6 -0.000000534 0.000000142 0.000000120 20 6 -0.000000382 0.000000126 0.000000108 21 6 -0.000000047 0.000000063 -0.000000078 22 6 0.000000060 -0.000000071 0.000000031 23 6 0.000000312 -0.000000140 -0.000000081 24 6 0.000000308 -0.000000225 0.000000028 25 6 0.000000380 -0.000000272 0.000000063 26 6 0.000000539 -0.000000332 0.000000008 27 6 0.000000616 -0.000000468 0.000000076 28 6 0.000000587 -0.000000430 0.000000190 29 6 0.000000479 -0.000000314 0.000000179 30 6 0.000000373 -0.000000292 0.000000130 31 6 0.000000671 -0.000000478 0.000000318 32 1 -0.000000602 0.000000468 -0.000000278 33 1 -0.000000214 0.000000277 -0.000000369 34 1 -0.000000301 0.000000164 0.000000023 35 1 -0.000000558 0.000000166 0.000000384 36 1 -0.000000085 0.000000053 0.000000046 37 1 0.000000407 -0.000000164 -0.000000127 38 1 0.000000541 -0.000000296 -0.000000025 39 1 0.000000718 -0.000000460 0.000000080 40 1 0.000000434 -0.000000351 0.000000290 41 1 0.000000269 -0.000000221 0.000000184 42 1 -0.000000216 0.000000200 -0.000000173 43 1 -0.000000093 0.000000179 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 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 0.000000022 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 18 19 21 56 DE= -3.14D-11 DEPred=-6.75D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00377 0.00479 0.00577 0.00958 Eigenvalues --- 0.01211 0.01468 0.01472 0.01614 0.01735 Eigenvalues --- 0.01773 0.01810 0.01946 0.01983 0.02011 Eigenvalues --- 0.02018 0.02039 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02218 Eigenvalues --- 0.02236 0.02253 0.02326 0.02419 0.02436 Eigenvalues --- 0.02512 0.03597 0.04583 0.04864 0.05452 Eigenvalues --- 0.05808 0.06286 0.06319 0.07200 0.07648 Eigenvalues --- 0.07962 0.08071 0.09506 0.12831 0.13242 Eigenvalues --- 0.15388 0.15622 0.15727 0.15975 0.15990 Eigenvalues --- 0.16002 0.16003 0.16010 0.16070 0.16148 Eigenvalues --- 0.16363 0.17202 0.19211 0.20058 0.21989 Eigenvalues --- 0.22840 0.22856 0.23019 0.23607 0.23809 Eigenvalues --- 0.23969 0.24377 0.24576 0.24810 0.24974 Eigenvalues --- 0.25016 0.25098 0.25564 0.25614 0.25796 Eigenvalues --- 0.26262 0.27914 0.31267 0.32809 0.33845 Eigenvalues --- 0.34263 0.34647 0.35005 0.35059 0.35314 Eigenvalues --- 0.35384 0.35401 0.35483 0.35586 0.35703 Eigenvalues --- 0.35903 0.35983 0.36395 0.36879 0.38528 Eigenvalues --- 0.39419 0.39654 0.40579 0.41461 0.41935 Eigenvalues --- 0.42831 0.43120 0.44209 0.44430 0.45061 Eigenvalues --- 0.45288 0.45952 0.46105 0.46377 0.48334 Eigenvalues --- 0.48483 0.49592 0.50618 0.50965 0.51201 Eigenvalues --- 0.52244 0.53077 0.54115 0.54726 0.55507 Eigenvalues --- 0.58893 0.64948 1.25716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.12713999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24955736D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00001 -0.00001 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00001 -0.00001 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00008 -0.00008 -3.08224 D80 0.05914 -0.00000 0.00000 -0.00008 -0.00008 0.05906 D81 0.07005 -0.00000 0.00000 -0.00008 -0.00008 0.06996 D82 -3.07184 -0.00000 0.00000 -0.00008 -0.00008 -3.07193 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.108657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177189 5.322856 7.730772 2 9 0 -0.341232 7.439984 1.383438 3 9 0 2.915599 10.185427 4.810309 4 8 0 2.685873 5.923680 5.016330 5 1 0 1.734702 5.741362 4.992851 6 7 0 5.232857 6.059843 1.634850 7 7 0 4.966872 8.137008 2.516456 8 7 0 4.760964 7.180759 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176332 15.990333 11 6 0 5.244868 7.411643 1.444659 12 6 0 4.921539 5.954236 2.915363 13 6 0 4.395561 7.545150 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115125 4.089766 16 6 0 1.184002 7.418068 3.178647 17 6 0 0.434385 8.130182 2.248615 18 6 0 0.408367 9.530877 2.237435 19 6 0 1.238058 10.186537 3.120792 20 6 0 2.025757 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184891 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078920 6.425107 12.174327 27 6 0 0.735676 6.900968 13.432901 28 6 0 0.573059 8.281292 13.638889 29 6 0 0.760108 9.173042 12.568975 30 6 0 1.102899 8.687305 11.314424 31 6 0 0.218823 8.776020 14.936415 32 1 0 5.470370 7.872783 0.493097 33 1 0 4.800241 5.041103 3.478764 34 1 0 1.170423 6.336574 3.133244 35 1 0 -0.299894 10.041760 1.588204 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589695 4.602990 9.983525 38 1 0 1.205003 5.356359 12.040270 39 1 0 0.594163 6.212612 14.258557 40 1 0 0.635204 10.238391 12.727948 41 1 0 1.248214 9.369644 10.485607 42 1 0 4.649532 8.594101 4.953658 43 1 0 4.966928 6.935422 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858610 5.747909 5.698567 4.235573 4.859494 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320808 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251602 10 N 9.386943 14.712255 11.615449 11.772742 11.661764 11 C 7.299925 5.586507 4.944388 4.638892 5.263151 12 C 5.578375 5.678996 5.051494 3.068094 3.810144 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142333 2.379716 3.651620 5.091283 4.869487 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683591 22 C 1.793473 6.718122 4.214786 2.887322 2.979355 23 C 1.705932 8.486930 6.657552 4.479448 4.388273 24 C 2.575773 8.617737 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319815 26 C 4.708113 10.931152 8.470074 7.353274 7.243697 27 C 6.089554 12.109493 9.480972 8.694654 8.577714 28 C 6.799368 12.318271 9.330436 9.185359 9.085957 29 C 6.343520 11.372453 8.115908 8.444487 8.374002 30 C 5.031518 10.112656 6.916195 7.057578 7.002859 31 C 8.226836 13.630181 10.573412 10.612740 10.506260 32 H 8.350516 5.895316 5.523903 5.657921 6.224625 33 H 5.003934 6.048121 5.638170 2.759276 3.490036 34 H 4.814402 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780698 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259509 7.725528 5.255364 5.120912 38 H 4.417923 10.968154 8.861059 7.200733 7.077777 39 H 6.775663 12.967271 10.509125 9.480374 9.347525 40 H 7.177184 11.725290 8.239661 9.071440 9.014648 41 H 4.982831 9.439248 5.971154 6.622274 6.600868 42 H 4.952362 6.243892 2.357835 3.315273 4.078711 43 H 3.905435 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056373 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907106 3.596370 5.630287 12.992331 17 C 5.261971 4.540399 4.593924 6.680195 13.790670 18 C 5.973851 4.775007 5.096956 6.927516 13.765744 19 C 5.932625 4.297656 4.643828 6.191726 12.975124 20 C 5.276115 3.573328 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846635 2.313014 7.792828 24 C 8.913051 8.074828 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394094 2.446095 5.404887 26 C 11.334424 10.550889 9.484368 3.731348 4.842388 27 C 12.654095 11.772833 10.752148 4.874926 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216897 10.946386 10.140491 4.228175 3.520372 30 C 10.846854 9.624830 8.788612 2.840127 4.845253 31 C 14.472380 13.311938 12.439169 6.480878 1.163528 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338794 4.246765 3.703477 5.833053 13.225165 35 H 6.816830 5.677020 6.109495 7.846716 14.429956 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348815 7.729700 38 H 11.179949 10.610689 9.459460 4.089915 5.640754 39 H 13.449862 12.676783 11.608885 5.838484 3.496053 40 H 12.714381 11.289541 10.589800 4.864371 3.502419 41 H 10.255148 8.880044 8.148454 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406985 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659012 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552235 10.035729 8.145405 7.335105 8.309304 27 C 12.818406 11.359417 9.380824 8.594378 9.504692 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122953 10.994109 8.713232 7.960494 8.632865 30 C 10.779400 9.622676 7.370873 6.585089 7.301250 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776840 3.834806 2.805314 2.179048 35 H 6.138608 6.762586 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524394 9.870868 8.192041 7.386678 8.451980 39 H 13.684396 12.143352 10.262626 9.484604 10.438843 40 H 12.512078 11.533147 9.161707 8.448409 8.997734 41 H 10.076991 9.081130 6.733423 5.967467 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713437 8.313147 7.841729 6.714584 24 C 6.613577 7.707735 8.078405 7.443874 6.350730 25 C 7.919940 8.925705 9.174690 8.480106 7.460694 26 C 9.050927 10.091702 10.432510 9.805110 8.779319 27 C 10.277067 11.255665 11.504869 10.834526 9.862489 28 C 10.513566 11.392120 11.470908 10.709927 9.815241 29 C 9.562316 10.378029 10.343717 9.514398 8.658690 30 C 8.234586 9.107479 9.142522 8.330760 7.408472 31 C 11.875214 12.706055 12.722807 11.943088 11.099224 32 H 5.078572 5.339405 5.604987 5.492787 5.188213 33 H 4.337882 5.487838 6.402150 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579315 9.256431 8.854194 7.743556 38 H 9.098322 10.206099 10.684419 10.143412 9.078600 39 H 11.160889 12.163113 12.472080 11.842994 10.861074 40 H 9.972189 10.691178 10.516791 9.626192 8.858107 41 H 7.563361 8.369386 8.292386 7.409988 6.523696 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565238 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922680 10.077831 11.421355 33 H 4.681783 5.301906 6.654019 7.250967 8.699103 34 H 3.901882 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251449 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240435 4.874216 2.723820 2.752499 2.168450 39 H 8.188764 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765979 3.475566 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563110 13.813048 14.034329 13.027051 11.697836 33 H 9.559106 10.911673 11.471531 10.771607 9.400143 34 H 9.041979 10.324267 10.700811 9.861386 8.512473 35 H 11.271526 12.297717 12.209845 11.065966 9.919765 36 H 6.275002 7.346107 7.333726 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342173 9.491181 9.599411 8.570637 7.283311 43 H 7.720269 8.969606 9.325624 8.504972 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090132 5.274454 3.869523 0.000000 35 H 13.418118 6.260964 7.388651 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179989 38 H 4.588495 12.564353 9.291098 8.960867 11.552636 39 H 2.677953 14.697669 11.630454 11.140917 13.266483 40 H 2.681273 13.366619 11.397663 10.371547 11.180652 41 H 4.606705 10.950683 8.969337 7.953792 9.056056 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340398 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518675 10.425864 8.902701 43 H 3.318123 6.060728 7.688043 9.794605 9.031549 41 42 43 41 H 0.000000 42 H 6.540098 0.000000 43 H 6.661144 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283032875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000070 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2863. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2863. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2188 1854. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000195 -0.000000047 -0.000000178 2 9 -0.000000487 0.000000213 0.000000240 3 9 -0.000000269 0.000000173 0.000000107 4 8 -0.000000142 0.000000145 -0.000000165 5 1 -0.000000087 0.000000075 -0.000000055 6 7 -0.000000550 0.000000389 -0.000000387 7 7 -0.000000398 0.000000331 -0.000000202 8 7 -0.000000391 0.000000292 -0.000000263 9 7 0.000000174 -0.000000078 -0.000000011 10 7 0.000000763 -0.000000570 0.000000305 11 6 -0.000000435 0.000000419 -0.000000271 12 6 -0.000000154 0.000000333 -0.000000311 13 6 -0.000000209 0.000000216 -0.000000227 14 6 -0.000000124 0.000000104 0.000000002 15 6 -0.000000327 0.000000196 0.000000002 16 6 -0.000000355 0.000000180 0.000000086 17 6 -0.000000427 0.000000181 0.000000190 18 6 -0.000000496 0.000000190 0.000000278 19 6 -0.000000437 0.000000082 0.000000233 20 6 -0.000000392 0.000000117 0.000000047 21 6 -0.000000047 0.000000002 -0.000000016 22 6 0.000000090 0.000000009 -0.000000067 23 6 0.000000301 -0.000000183 -0.000000051 24 6 0.000000272 -0.000000139 -0.000000015 25 6 0.000000411 -0.000000252 0.000000101 26 6 0.000000507 -0.000000318 0.000000077 27 6 0.000000631 -0.000000319 0.000000119 28 6 0.000000585 -0.000000409 0.000000212 29 6 0.000000426 -0.000000410 0.000000271 30 6 0.000000351 -0.000000249 0.000000178 31 6 0.000000722 -0.000000552 0.000000115 32 1 -0.000000603 0.000000479 -0.000000293 33 1 -0.000000214 0.000000281 -0.000000375 34 1 -0.000000290 0.000000172 0.000000030 35 1 -0.000000581 0.000000182 0.000000364 36 1 -0.000000072 0.000000017 0.000000034 37 1 0.000000386 -0.000000230 -0.000000069 38 1 0.000000581 -0.000000343 -0.000000044 39 1 0.000000737 -0.000000449 0.000000055 40 1 0.000000425 -0.000000390 0.000000272 41 1 0.000000249 -0.000000228 0.000000163 42 1 -0.000000205 0.000000203 -0.000000171 43 1 -0.000000112 0.000000183 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 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 18 19 21 57 DE= 1.82D-11 DEPred=-1.11D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00362 0.00489 0.00586 0.00958 Eigenvalues --- 0.01210 0.01469 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01811 0.01946 0.01984 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02218 Eigenvalues --- 0.02241 0.02256 0.02326 0.02419 0.02435 Eigenvalues --- 0.02516 0.03598 0.04581 0.04875 0.05479 Eigenvalues --- 0.06031 0.06286 0.06324 0.07313 0.07663 Eigenvalues --- 0.07961 0.08088 0.09514 0.12832 0.13236 Eigenvalues --- 0.15380 0.15629 0.15732 0.15975 0.15990 Eigenvalues --- 0.16002 0.16003 0.16010 0.16074 0.16148 Eigenvalues --- 0.16361 0.17202 0.19250 0.20058 0.21989 Eigenvalues --- 0.22853 0.22861 0.23019 0.23607 0.23806 Eigenvalues --- 0.23970 0.24377 0.24580 0.24810 0.24973 Eigenvalues --- 0.25017 0.25102 0.25565 0.25615 0.25796 Eigenvalues --- 0.26272 0.27914 0.31263 0.32812 0.33836 Eigenvalues --- 0.34258 0.34640 0.35004 0.35058 0.35314 Eigenvalues --- 0.35384 0.35400 0.35483 0.35586 0.35704 Eigenvalues --- 0.35902 0.35983 0.36390 0.36879 0.38543 Eigenvalues --- 0.39425 0.39651 0.40589 0.41452 0.41935 Eigenvalues --- 0.42837 0.43112 0.44208 0.44444 0.45062 Eigenvalues --- 0.45303 0.45950 0.46104 0.46392 0.48353 Eigenvalues --- 0.48489 0.49599 0.50619 0.50967 0.51198 Eigenvalues --- 0.52242 0.53077 0.54094 0.54719 0.55464 Eigenvalues --- 0.58897 0.64953 1.25712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.10721140D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53631 0.46369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 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1.78863 A4 1.78401 -0.00000 -0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 -0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 0.00000 -0.00000 1.96626 A9 2.01304 0.00000 -0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 -0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 -0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 -0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 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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=-6.738197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322856 7.730770 2 9 0 -0.341231 7.440004 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741368 4.992849 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516457 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444661 12 6 0 4.921533 5.954226 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178645 17 6 0 0.434390 8.130197 2.248613 18 6 0 0.408379 9.530893 2.237434 19 6 0 1.238073 10.186547 3.120792 20 6 0 2.025768 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078962 6.425110 12.174336 27 6 0 0.735719 6.900970 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760066 9.173038 12.568966 30 6 0 1.102857 8.687301 11.314414 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872771 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170417 6.336585 3.133241 35 1 0 -0.299878 10.041780 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205083 5.356366 12.040287 39 1 0 0.594239 6.212617 14.258575 40 1 0 0.635129 10.238384 12.727932 41 1 0 1.248140 9.369639 10.485590 42 1 0 4.649536 8.594092 4.953661 43 1 0 4.966923 6.935410 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708112 10.931172 8.470072 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694655 8.577719 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373995 30 C 5.031517 10.112641 6.916200 7.057577 7.002851 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759276 3.490038 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255364 5.120913 38 H 4.417922 10.968188 8.861055 7.200733 7.077789 39 H 6.775663 12.967298 10.509123 9.480374 9.347533 40 H 7.177183 11.725265 8.239667 9.071439 9.014637 41 H 4.982830 9.439218 5.971161 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765747 19 C 5.932626 4.297656 4.643829 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550879 9.484357 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624839 8.788620 2.840128 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729697 38 H 11.179932 10.610671 9.459441 4.089913 5.640755 39 H 13.449849 12.676771 11.608871 5.838483 3.496053 40 H 12.714392 11.289555 10.589814 4.864373 3.502419 41 H 10.255161 8.880061 8.148471 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818398 11.359408 9.380814 8.594377 9.504698 28 C 13.087449 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622683 7.370882 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524378 9.870849 8.192020 7.386674 8.451989 39 H 13.684384 12.143338 10.262611 9.484602 10.438851 40 H 12.512091 11.533159 9.161723 8.448412 8.997728 41 H 10.077005 9.081144 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707738 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050938 10.091718 10.432526 9.805121 8.779325 27 C 10.277078 11.255679 11.504884 10.834536 9.862494 28 C 10.513567 11.392122 11.470911 10.709931 9.815244 29 C 9.562308 10.378018 10.343708 9.514393 8.658688 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743557 38 H 9.098341 10.206126 10.684444 10.143429 9.078608 39 H 11.160905 12.163135 12.472102 11.843009 10.861082 40 H 9.972174 10.691159 10.516772 9.626181 8.858103 41 H 7.563343 8.369361 8.292363 7.409973 6.523690 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475564 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563102 13.813040 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771612 9.400148 34 H 9.041991 10.324276 10.700811 9.861377 8.512463 35 H 11.271546 12.297735 12.209849 11.065955 9.919752 36 H 6.275000 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283324 43 H 7.720251 8.969590 9.325622 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418122 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564337 9.291078 8.960887 11.552667 39 H 2.677953 14.697657 11.630439 11.140933 13.266510 40 H 2.681273 13.366632 11.397674 10.371531 11.180629 41 H 4.606705 10.950697 8.969350 7.953772 9.056028 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518651 10.425847 8.902722 43 H 3.318123 6.060724 7.688011 9.794582 9.031570 41 42 43 41 H 0.000000 42 H 6.540123 0.000000 43 H 6.661171 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282661179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3354 242. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 -0.000000032 -0.000000153 2 9 -0.000000505 0.000000193 0.000000216 3 9 -0.000000322 0.000000118 0.000000048 4 8 -0.000000121 0.000000114 -0.000000139 5 1 -0.000000088 0.000000092 -0.000000058 6 7 -0.000000421 0.000000394 -0.000000359 7 7 -0.000000427 0.000000346 -0.000000221 8 7 -0.000000293 0.000000284 -0.000000286 9 7 0.000000173 -0.000000107 0.000000003 10 7 0.000000767 -0.000000569 0.000000301 11 6 -0.000000497 0.000000425 -0.000000288 12 6 -0.000000308 0.000000319 -0.000000323 13 6 -0.000000181 0.000000210 -0.000000201 14 6 -0.000000165 0.000000111 -0.000000057 15 6 -0.000000282 0.000000181 0.000000035 16 6 -0.000000338 0.000000152 0.000000078 17 6 -0.000000451 0.000000152 0.000000190 18 6 -0.000000507 0.000000195 0.000000255 19 6 -0.000000418 0.000000150 0.000000265 20 6 -0.000000319 0.000000176 0.000000127 21 6 -0.000000056 0.000000043 -0.000000003 22 6 0.000000087 -0.000000026 -0.000000042 23 6 0.000000310 -0.000000163 -0.000000069 24 6 0.000000288 -0.000000155 0.000000024 25 6 0.000000394 -0.000000248 0.000000062 26 6 0.000000520 -0.000000332 0.000000066 27 6 0.000000614 -0.000000354 0.000000109 28 6 0.000000586 -0.000000412 0.000000193 29 6 0.000000453 -0.000000390 0.000000253 30 6 0.000000357 -0.000000253 0.000000175 31 6 0.000000710 -0.000000537 0.000000163 32 1 -0.000000599 0.000000473 -0.000000290 33 1 -0.000000213 0.000000294 -0.000000385 34 1 -0.000000297 0.000000164 0.000000024 35 1 -0.000000595 0.000000192 0.000000348 36 1 -0.000000080 0.000000016 0.000000036 37 1 0.000000396 -0.000000204 -0.000000094 38 1 0.000000559 -0.000000323 -0.000000038 39 1 0.000000729 -0.000000454 0.000000057 40 1 0.000000434 -0.000000385 0.000000274 41 1 0.000000260 -0.000000230 0.000000176 42 1 -0.000000223 0.000000195 -0.000000176 43 1 -0.000000104 0.000000187 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000011 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 18 19 21 58 DE= 2.00D-11 DEPred=-6.74D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00369 0.00483 0.00582 0.00957 Eigenvalues --- 0.01210 0.01469 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01811 0.01947 0.01982 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02219 Eigenvalues --- 0.02238 0.02254 0.02326 0.02419 0.02435 Eigenvalues --- 0.02514 0.03598 0.04583 0.04870 0.05466 Eigenvalues --- 0.05877 0.06285 0.06328 0.07242 0.07652 Eigenvalues --- 0.07962 0.08078 0.09509 0.12832 0.13236 Eigenvalues --- 0.15379 0.15623 0.15728 0.15975 0.15990 Eigenvalues --- 0.16002 0.16004 0.16010 0.16073 0.16147 Eigenvalues --- 0.16364 0.17204 0.19228 0.20073 0.21988 Eigenvalues --- 0.22845 0.22853 0.23019 0.23608 0.23804 Eigenvalues --- 0.23967 0.24376 0.24582 0.24810 0.24973 Eigenvalues --- 0.25015 0.25096 0.25564 0.25626 0.25797 Eigenvalues --- 0.26273 0.27915 0.31262 0.32813 0.33847 Eigenvalues --- 0.34255 0.34640 0.35004 0.35057 0.35315 Eigenvalues --- 0.35384 0.35400 0.35485 0.35586 0.35705 Eigenvalues --- 0.35900 0.35982 0.36395 0.36894 0.38536 Eigenvalues --- 0.39424 0.39647 0.40606 0.41447 0.41934 Eigenvalues --- 0.42843 0.43113 0.44211 0.44416 0.45065 Eigenvalues --- 0.45301 0.45951 0.46104 0.46400 0.48348 Eigenvalues --- 0.48488 0.49581 0.50613 0.50967 0.51211 Eigenvalues --- 0.52244 0.53082 0.54086 0.54702 0.55431 Eigenvalues --- 0.58895 0.64944 1.25711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.37253858D-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= 7.19384003D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82545 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08181 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12583 0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05909 -0.00000 0.00000 -0.00002 -0.00002 0.05908 D81 0.07000 -0.00000 0.00000 -0.00002 -0.00002 0.06998 D82 -3.07189 -0.00000 0.00000 -0.00002 -0.00002 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.105663D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322856 7.730771 2 9 0 -0.341232 7.439995 1.383437 3 9 0 2.915607 10.185427 4.810310 4 8 0 2.685868 5.923680 5.016329 5 1 0 1.734697 5.741365 4.992851 6 7 0 5.232853 6.059837 1.634851 7 7 0 4.966874 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068938 9.176330 15.990333 11 6 0 5.244868 7.411636 1.444660 12 6 0 4.921536 5.954230 2.915364 13 6 0 4.395561 7.545146 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089766 16 6 0 1.184002 7.418074 3.178646 17 6 0 0.434387 8.130190 2.248614 18 6 0 0.408374 9.530886 2.237435 19 6 0 1.238066 10.186542 3.120792 20 6 0 2.025763 9.511046 4.009957 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078943 6.425109 12.174332 27 6 0 0.735699 6.900969 13.432906 28 6 0 0.573058 8.281291 13.638889 29 6 0 0.760085 9.173040 12.568970 30 6 0 1.102876 8.687303 11.314418 31 6 0 0.218822 8.776019 14.936414 32 1 0 5.470372 7.872776 0.493097 33 1 0 4.800236 5.041098 3.478765 34 1 0 1.170419 6.336580 3.133243 35 1 0 -0.299885 10.041771 1.588203 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589688 4.602991 9.983524 38 1 0 1.205046 5.356363 12.040279 39 1 0 0.594204 6.212615 14.258567 40 1 0 0.635162 10.238387 12.727939 41 1 0 1.248173 9.369641 10.485597 42 1 0 4.649534 8.594096 4.953659 43 1 0 4.966925 6.935415 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859495 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386942 14.712254 11.615451 11.772742 11.661762 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846900 7.108283 6.396278 6.319814 26 C 4.708113 10.931162 8.470073 7.353274 7.243700 27 C 6.089553 12.109502 9.480972 8.694655 8.577716 28 C 6.799368 12.318271 9.330438 9.185359 9.085956 29 C 6.343520 11.372444 8.115910 8.444487 8.373997 30 C 5.031517 10.112647 6.916198 7.057578 7.002854 31 C 8.226835 13.630181 10.573413 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048124 5.638170 2.759277 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259511 7.725529 5.255364 5.120912 38 H 4.417922 10.968172 8.861057 7.200733 7.077783 39 H 6.775663 12.967285 10.509124 9.480374 9.347529 40 H 7.177183 11.725275 8.239665 9.071439 9.014642 41 H 4.982831 9.439231 5.971158 6.622274 6.600861 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541070 3.907106 3.596371 5.630287 12.992330 17 C 5.261972 4.540398 4.593924 6.680196 13.790670 18 C 5.973851 4.775007 5.096957 6.927516 13.765745 19 C 5.932625 4.297655 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884903 4.870828 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334419 10.550884 9.484362 3.731348 4.842387 27 C 12.654090 11.772829 10.752143 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216900 10.946391 10.140495 4.228176 3.520372 30 C 10.846858 9.624835 8.788617 2.840128 4.845252 31 C 14.472379 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338795 4.246765 3.703478 5.833052 13.225163 35 H 6.816831 5.677019 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692356 3.348816 7.729698 38 H 11.179940 10.610679 9.459449 4.089914 5.640754 39 H 13.449855 12.676776 11.608878 5.838484 3.496052 40 H 12.714387 11.289549 10.589808 4.864372 3.502419 41 H 10.255155 8.880053 8.148464 2.473922 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552230 10.035723 8.145398 7.335104 8.309307 27 C 12.818402 11.359412 9.380819 8.594377 9.504695 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122957 10.994113 8.713237 7.960495 8.632863 30 C 10.779404 9.622680 7.370878 6.585090 7.301247 31 C 14.462023 13.213012 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872477 38 H 11.524385 9.870858 8.192029 7.386676 8.451985 39 H 13.684390 12.143344 10.262618 9.484603 10.438847 40 H 12.512085 11.533153 9.161716 8.448411 8.997730 41 H 10.076999 9.081138 6.733434 5.967469 6.559672 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713439 8.313149 7.841731 6.714585 24 C 6.613577 7.707737 8.078407 7.443876 6.350731 25 C 7.919940 8.925706 9.174692 8.480108 7.460695 26 C 9.050932 10.091710 10.432518 9.805115 8.779322 27 C 10.277072 11.255672 11.504876 10.834531 9.862492 28 C 10.513566 11.392120 11.470909 10.709929 9.815242 29 C 9.562311 10.378022 10.343711 9.514395 8.658689 30 C 8.234580 9.107472 9.142516 8.330757 7.408471 31 C 11.875214 12.706055 12.722808 11.943089 11.099225 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854195 7.743557 38 H 9.098332 10.206113 10.684432 10.143421 9.078604 39 H 11.160897 12.163124 12.472091 11.843001 10.861078 40 H 9.972180 10.691167 10.516780 9.626186 8.858104 41 H 7.563350 8.369371 8.292373 7.409979 6.523693 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654018 7.250965 8.699102 34 H 3.901881 4.645472 6.324645 6.650966 8.023767 35 H 6.056905 7.134459 9.251452 8.982967 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130776 43 H 2.765979 3.475565 5.226295 5.387287 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563106 13.813044 14.034329 13.027055 11.697840 33 H 9.559100 10.911668 11.471529 10.771610 9.400146 34 H 9.041985 10.324271 10.700810 9.861380 8.512467 35 H 11.271536 12.297726 12.209846 11.065959 9.919757 36 H 6.275001 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599412 8.570644 7.283318 43 H 7.720260 8.969598 9.325623 8.504979 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869526 0.000000 35 H 13.418119 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078663 10.179992 38 H 4.588495 12.564344 9.291087 8.960877 11.552652 39 H 2.677953 14.697662 11.630446 11.140925 13.266497 40 H 2.681273 13.366626 11.397669 10.371537 11.180639 41 H 4.606704 10.950690 8.969344 7.953780 9.056040 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518662 10.425855 8.902713 43 H 3.318123 6.060726 7.688026 9.794593 9.031561 41 42 43 41 H 0.000000 42 H 6.540112 0.000000 43 H 6.661159 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283183613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000015 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3247 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000000028 -0.000000210 2 9 -0.000000484 0.000000221 0.000000246 3 9 -0.000000290 0.000000139 0.000000066 4 8 -0.000000120 0.000000141 -0.000000140 5 1 -0.000000099 0.000000077 -0.000000055 6 7 -0.000000440 0.000000397 -0.000000397 7 7 -0.000000426 0.000000290 -0.000000206 8 7 -0.000000312 0.000000313 -0.000000274 9 7 0.000000188 0.000000003 -0.000000057 10 7 0.000000760 -0.000000560 0.000000327 11 6 -0.000000481 0.000000440 -0.000000290 12 6 -0.000000282 0.000000351 -0.000000306 13 6 -0.000000197 0.000000210 -0.000000223 14 6 -0.000000140 0.000000147 -0.000000071 15 6 -0.000000339 0.000000170 -0.000000017 16 6 -0.000000323 0.000000180 0.000000098 17 6 -0.000000417 0.000000244 0.000000201 18 6 -0.000000450 0.000000288 0.000000339 19 6 -0.000000489 -0.000000133 0.000000169 20 6 -0.000000403 0.000000220 0.000000070 21 6 -0.000000038 0.000000030 -0.000000047 22 6 0.000000092 -0.000000047 -0.000000069 23 6 0.000000308 -0.000000249 -0.000000054 24 6 0.000000271 -0.000000172 0.000000081 25 6 0.000000395 -0.000000232 0.000000077 26 6 0.000000506 -0.000000363 0.000000153 27 6 0.000000605 -0.000000209 0.000000158 28 6 0.000000569 -0.000000391 0.000000255 29 6 0.000000414 -0.000000465 0.000000371 30 6 0.000000337 -0.000000184 0.000000204 31 6 0.000000767 -0.000000615 -0.000000043 32 1 -0.000000600 0.000000467 -0.000000285 33 1 -0.000000216 0.000000280 -0.000000377 34 1 -0.000000295 0.000000180 0.000000026 35 1 -0.000000553 0.000000155 0.000000387 36 1 -0.000000078 0.000000029 0.000000039 37 1 0.000000383 -0.000000255 -0.000000053 38 1 0.000000588 -0.000000354 -0.000000051 39 1 0.000000755 -0.000000455 0.000000034 40 1 0.000000421 -0.000000402 0.000000248 41 1 0.000000247 -0.000000223 0.000000139 42 1 -0.000000218 0.000000185 -0.000000172 43 1 -0.000000100 0.000000181 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000044 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 18 19 21 59 Trust test= 0.00D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00350 0.00494 0.00588 0.00958 Eigenvalues --- 0.01210 0.01469 0.01471 0.01614 0.01736 Eigenvalues --- 0.01773 0.01813 0.01946 0.01981 0.02010 Eigenvalues --- 0.02018 0.02043 0.02084 0.02088 0.02120 Eigenvalues --- 0.02127 0.02133 0.02159 0.02167 0.02218 Eigenvalues --- 0.02243 0.02259 0.02325 0.02419 0.02435 Eigenvalues --- 0.02519 0.03600 0.04580 0.04880 0.05485 Eigenvalues --- 0.06141 0.06278 0.06326 0.07371 0.07680 Eigenvalues --- 0.07961 0.08121 0.09519 0.12836 0.13203 Eigenvalues --- 0.15370 0.15629 0.15726 0.15975 0.15989 Eigenvalues --- 0.16001 0.16004 0.16011 0.16080 0.16146 Eigenvalues --- 0.16361 0.17208 0.19278 0.20030 0.21986 Eigenvalues --- 0.22843 0.22868 0.23019 0.23607 0.23801 Eigenvalues --- 0.23963 0.24378 0.24589 0.24797 0.24972 Eigenvalues --- 0.25016 0.25096 0.25557 0.25624 0.25797 Eigenvalues --- 0.26266 0.27911 0.31257 0.32793 0.33837 Eigenvalues --- 0.34242 0.34630 0.35003 0.35053 0.35314 Eigenvalues --- 0.35384 0.35401 0.35485 0.35586 0.35701 Eigenvalues --- 0.35895 0.35981 0.36377 0.36886 0.38534 Eigenvalues --- 0.39416 0.39640 0.40644 0.41420 0.41933 Eigenvalues --- 0.42836 0.43105 0.44209 0.44357 0.45066 Eigenvalues --- 0.45306 0.45938 0.46103 0.46401 0.48396 Eigenvalues --- 0.48500 0.49571 0.50611 0.50975 0.51195 Eigenvalues --- 0.52240 0.53080 0.54044 0.54692 0.55392 Eigenvalues --- 0.58892 0.64949 1.25709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.02229757D-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= 6.73391685D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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D82 -3.07190 0.00000 0.00000 0.00013 0.00013 -3.07178 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00795 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00002 0.00002 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13994 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00001 -0.00001 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.291513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177150 5.322856 7.730765 2 9 0 -0.341220 7.440056 1.383416 3 9 0 2.915643 10.185424 4.810318 4 8 0 2.685833 5.923681 5.016323 5 1 0 1.734658 5.741382 4.992842 6 7 0 5.232838 6.059805 1.634857 7 7 0 4.966890 8.136972 2.516468 8 7 0 4.760957 7.180724 3.466592 9 7 0 1.865836 7.708023 8.759968 10 7 0 -0.068934 9.176321 15.990339 11 6 0 5.244878 7.411605 1.444671 12 6 0 4.921510 5.954200 2.915368 13 6 0 4.395554 7.545118 4.819539 14 6 0 2.882899 7.327502 5.122016 15 6 0 1.989010 8.115143 4.089761 16 6 0 1.184002 7.418105 3.178635 17 6 0 0.434406 8.130236 2.248600 18 6 0 0.408416 9.530932 2.237424 19 6 0 1.238114 10.186572 3.120788 20 6 0 2.025794 9.511060 4.009956 21 6 0 2.528748 7.836983 6.469165 22 6 0 2.184872 7.111529 7.599863 23 6 0 1.744765 5.481120 9.373385 24 6 0 1.628067 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097401 26 6 0 1.079080 6.425118 12.174365 27 6 0 0.735838 6.900976 13.432940 28 6 0 0.573061 8.281286 13.638892 29 6 0 0.759953 9.173026 12.568943 30 6 0 1.102744 8.687292 11.314391 31 6 0 0.218825 8.776012 14.936419 32 1 0 5.470396 7.872744 0.493112 33 1 0 4.800190 5.041067 3.478765 34 1 0 1.170402 6.336611 3.133229 35 1 0 -0.299829 10.041831 1.588188 36 1 0 2.529009 8.913007 6.599093 37 1 0 1.589644 4.602993 9.983517 38 1 0 1.205301 5.356383 12.040337 39 1 0 0.594452 6.212629 14.258626 40 1 0 0.634926 10.238365 12.727889 41 1 0 1.247939 9.369624 10.485546 42 1 0 4.649544 8.594064 4.953670 43 1 0 4.966904 6.935376 5.524107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149375 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804850 4.496968 4.601908 0.968771 0.000000 6 N 6.858602 5.747907 5.698568 4.235573 4.859498 7 N 6.549106 5.472251 3.696690 4.043656 4.724257 8 N 5.320799 5.517163 3.773460 2.878882 3.682340 9 N 2.616333 7.704312 4.779053 4.227428 4.251602 10 N 9.386940 14.712272 11.615458 11.772741 11.661761 11 C 7.299918 5.586507 4.944389 4.638893 5.263156 12 C 5.578365 5.678994 5.051495 3.068094 3.810147 13 C 4.281939 5.852777 3.026787 2.364515 3.219296 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592295 3.634559 2.379899 2.479230 2.552448 16 C 5.108649 2.355758 3.649524 2.804620 2.531002 17 C 6.400989 1.351476 4.116156 4.195009 3.863696 18 C 7.142347 2.379716 3.651621 5.091283 4.869491 19 C 6.766787 3.613323 2.380886 4.884791 4.848800 20 C 5.604318 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853128 2.901145 2.407519 2.683589 22 C 1.793473 6.718131 4.214786 2.887321 2.979354 23 C 1.705932 8.486952 6.657554 4.479448 4.388279 24 C 2.575773 8.617758 6.112433 4.933777 4.880476 25 C 4.013218 9.846921 7.108285 6.396277 6.319817 26 C 4.708112 10.931236 8.470068 7.353275 7.243724 27 C 6.089552 12.109570 9.480969 8.694655 8.577736 28 C 6.799366 12.318290 9.330443 9.185358 9.085956 29 C 6.343519 11.372413 8.115924 8.444485 8.373980 30 C 5.031516 10.112610 6.916211 7.057576 7.002834 31 C 8.226833 13.630199 10.573420 10.612739 10.506258 32 H 8.350511 5.895316 5.523904 5.657922 6.224630 33 H 5.003923 6.048118 5.638170 2.759275 3.490037 34 H 4.814413 2.562116 4.546632 2.452159 2.032448 35 H 8.132367 2.610149 4.554339 6.133958 5.850186 36 H 3.780698 6.132787 2.228957 3.386122 3.642834 37 H 2.436854 9.259530 7.725530 5.255365 5.120917 38 H 4.417921 10.968290 8.861043 7.200734 7.077826 39 H 6.775662 12.967385 10.509118 9.480376 9.347560 40 H 7.177182 11.725206 8.239685 9.071437 9.014611 41 H 4.982829 9.439143 5.971180 6.622270 6.600821 42 H 4.952352 6.243891 2.357836 3.315273 4.078711 43 H 3.905418 6.751015 3.908962 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984399 6.056368 0.000000 10 N 15.617340 14.421683 13.570353 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063458 15.586124 12 C 1.322038 2.219386 1.354248 6.824397 14.361109 13 C 3.612395 2.445578 1.448022 4.685402 12.139985 14 C 4.391987 3.433240 2.507802 3.796565 11.412795 15 C 4.557783 3.368011 2.990847 4.689536 12.123736 16 C 4.541068 3.907106 3.596369 5.630295 12.992341 17 C 5.261969 4.540398 4.593922 6.680207 13.790686 18 C 5.973848 4.775005 5.096954 6.927529 13.765765 19 C 5.932623 4.297654 4.643826 6.191736 12.975142 20 C 5.276115 3.573328 3.634119 5.083221 12.166737 21 C 5.817301 4.653852 3.798535 2.388276 9.959645 22 C 6.780672 5.884901 4.870824 1.342919 8.929899 23 C 8.508016 8.028259 6.846624 2.313014 7.792823 24 C 8.913044 8.074821 7.030633 1.348712 6.881003 25 C 10.336074 9.381709 8.394086 2.446095 5.404886 26 C 11.334389 10.550852 9.484327 3.731345 4.842387 27 C 12.654064 11.772801 10.752113 4.874925 3.516410 28 C 13.066957 11.959719 11.055560 5.079744 2.596641 29 C 12.216918 10.946414 10.140517 4.228180 3.520371 30 C 10.846877 9.624859 8.788641 2.840133 4.845252 31 C 14.472376 13.311937 12.439165 6.480879 1.163529 32 H 2.155636 2.101739 3.134292 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604104 14.048066 34 H 4.338794 4.246766 3.703477 5.833060 13.225172 35 H 6.816826 5.677017 6.109492 7.846731 14.429981 36 H 6.332068 4.818020 4.218407 2.561478 9.747520 37 H 9.224711 8.924776 7.692349 3.348816 7.729690 38 H 11.179887 10.610622 9.459387 4.089907 5.640755 39 H 13.449815 12.676734 11.608831 5.838481 3.496052 40 H 12.714422 11.289592 10.589850 4.864378 3.502418 41 H 10.255195 8.880103 8.148515 2.473931 5.663414 42 H 4.216304 2.499919 2.054591 4.798125 12.017117 43 H 3.995449 3.238785 2.082301 4.548011 11.828926 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371371 3.303209 1.557874 0.000000 15 C 4.253486 3.827327 2.578557 1.576378 0.000000 16 C 4.415585 4.022598 3.608706 2.582865 1.401446 17 C 4.929846 5.031284 4.758443 3.859537 2.409750 18 C 5.339604 5.798331 5.148596 4.393068 2.816716 19 C 5.154024 5.614497 4.453364 3.858045 2.406984 20 C 4.620704 4.715353 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508269 1.483173 2.455657 22 C 6.880412 5.547350 3.578452 2.583333 3.656011 23 C 8.879305 7.212593 5.659000 4.772694 5.908842 24 C 9.078185 7.636928 5.700292 4.821926 5.817314 25 C 10.441164 9.063227 7.018707 6.190330 7.090917 26 C 11.552201 10.035689 8.145358 7.335099 8.309330 27 C 12.818377 11.359383 9.380785 8.594374 9.504717 28 C 13.087446 11.803318 9.640249 8.875936 9.654969 29 C 12.122978 10.994131 8.713263 7.960501 8.632857 30 C 10.779426 9.622700 7.370906 6.585096 7.301239 31 C 14.462022 13.213007 11.014147 10.272195 11.010009 32 H 1.081191 3.138377 4.469966 5.330965 5.011456 33 H 3.155112 1.079790 2.869090 3.406473 4.210225 34 H 4.539626 3.776840 3.834806 2.805314 2.179048 35 H 6.138605 6.762583 6.222686 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930059 6.572359 5.720984 6.872485 38 H 11.524333 9.870798 8.191959 7.386664 8.452018 39 H 13.684350 12.143300 10.262566 9.484596 10.438877 40 H 12.512124 11.533189 9.161763 8.448421 8.997715 41 H 10.077042 9.081181 6.733494 5.967480 6.559647 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373852 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579300 4.720745 5.027216 4.289281 3.017152 22 C 4.543456 5.721705 6.145329 5.514921 4.320936 23 C 6.514698 7.713456 8.313167 7.841743 6.714593 24 C 6.613590 7.707753 8.078424 7.443889 6.350739 25 C 7.919953 8.925724 9.174711 8.480123 7.460704 26 C 9.050977 10.091770 10.432577 9.805156 8.779343 27 C 10.277113 11.255728 11.504932 10.834570 9.862513 28 C 10.513578 11.392137 11.470929 10.709946 9.815253 29 C 9.562293 10.377999 10.343692 9.514386 8.658688 30 C 8.234559 9.107444 9.142491 8.330744 7.408467 31 C 11.875225 12.706071 12.722827 11.943106 11.099235 32 H 5.078573 5.339405 5.604985 5.492785 5.188213 33 H 4.337880 5.487836 6.402148 6.268393 5.287747 34 H 1.082532 2.131044 3.403935 3.850576 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375353 8.579333 9.256449 8.854207 7.743564 38 H 9.098401 10.206206 10.684521 10.143478 9.078632 39 H 11.160956 12.163204 12.472171 11.843055 10.861105 40 H 9.972141 10.691114 10.516731 9.626158 8.858095 41 H 7.563297 8.369301 8.292306 7.409937 6.523674 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477121 5.718407 6.190235 5.500008 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053446 4.756049 3.029812 2.517071 1.405168 27 C 7.251538 6.014052 4.417456 3.789759 2.429306 28 C 7.444939 6.358942 5.235301 4.284383 2.808248 29 C 6.490065 5.565242 4.981127 3.770229 2.428835 30 C 5.121790 4.177529 3.802531 2.488607 1.405620 31 C 8.826773 7.775661 6.643204 5.717479 4.241360 32 H 6.660915 7.866386 9.922673 10.077826 11.421350 33 H 4.681782 5.301900 6.654007 7.250956 8.699093 34 H 3.901882 4.645478 6.324658 6.650978 8.023779 35 H 6.056908 7.134469 9.251472 8.982987 10.017475 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867369 3.511247 1.080477 2.233629 2.943359 38 H 6.240420 4.874208 2.723823 2.752497 2.168449 39 H 8.188756 6.904823 5.071874 4.665337 3.412386 40 H 6.965977 6.202910 5.925861 4.637705 3.412164 41 H 4.485620 3.782064 4.074826 2.676650 2.150441 42 H 2.714345 3.908305 6.136940 5.939003 7.130767 43 H 2.765978 3.475557 5.226278 5.387272 6.700579 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405051 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458355 1.433113 2.460769 3.729380 32 H 12.563079 13.813021 14.034328 13.027076 11.697861 33 H 9.559064 10.911637 11.471522 10.771627 9.400165 34 H 9.042030 10.324311 10.700819 9.861359 8.512443 35 H 11.271608 12.297794 12.209870 11.065936 9.919728 36 H 6.274994 7.346101 7.333729 6.231876 4.931452 37 H 2.894932 4.231812 5.284416 5.315827 4.323170 38 H 1.084477 2.132020 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084362 2.150037 41 H 3.398638 3.878609 3.403459 2.148796 1.083347 42 H 8.342120 9.491136 9.599407 8.570676 7.283354 43 H 7.720198 8.969545 9.325614 8.505012 7.178324 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892500 4.169136 0.000000 34 H 12.090139 5.274455 3.869521 0.000000 35 H 13.418144 6.260961 7.388648 4.275206 0.000000 36 H 8.652556 6.856888 5.466866 4.527233 5.863935 37 H 6.620005 10.761938 7.267139 7.078675 10.180011 38 H 4.588496 12.564295 9.291026 8.960950 11.552760 39 H 2.677952 14.697625 11.630399 11.140984 13.266594 40 H 2.681273 13.366664 11.397703 10.371495 11.180578 41 H 4.606704 10.950733 8.969386 7.953725 9.055961 42 H 10.923353 4.592460 3.849912 4.529297 6.157824 43 H 10.701580 5.142283 2.792781 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559943 0.000000 38 H 6.633922 2.223920 0.000000 39 H 8.348832 4.675242 2.455015 0.000000 40 H 6.550288 6.340385 4.963044 4.307127 0.000000 41 H 4.117543 4.805161 4.304103 4.962841 2.481652 42 H 2.702926 7.112735 8.518581 10.425794 8.902773 43 H 3.318125 6.060713 7.687921 9.794515 9.031625 41 42 43 41 H 0.000000 42 H 6.540188 0.000000 43 H 6.661242 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102938 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281173830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000103 0.000060 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2740 2504. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000154 -0.000000081 -0.000000087 2 9 -0.000000508 0.000000176 0.000000205 3 9 -0.000000243 0.000000175 0.000000130 4 8 -0.000000078 0.000000124 -0.000000177 5 1 -0.000000122 0.000000075 -0.000000050 6 7 -0.000000492 0.000000393 -0.000000365 7 7 -0.000000354 0.000000411 -0.000000210 8 7 -0.000000366 0.000000278 -0.000000351 9 7 0.000000122 -0.000000193 0.000000093 10 7 0.000000771 -0.000000575 0.000000283 11 6 -0.000000513 0.000000380 -0.000000259 12 6 -0.000000180 0.000000294 -0.000000329 13 6 -0.000000258 0.000000191 -0.000000199 14 6 -0.000000099 0.000000156 -0.000000110 15 6 -0.000000229 0.000000054 0.000000142 16 6 -0.000000336 0.000000150 0.000000067 17 6 -0.000000452 0.000000160 0.000000187 18 6 -0.000000524 0.000000155 0.000000245 19 6 -0.000000460 0.000000317 0.000000221 20 6 -0.000000368 0.000000113 0.000000080 21 6 -0.000000075 0.000000098 -0.000000061 22 6 0.000000036 -0.000000056 0.000000127 23 6 0.000000305 -0.000000048 -0.000000059 24 6 0.000000341 -0.000000178 -0.000000035 25 6 0.000000376 -0.000000287 0.000000049 26 6 0.000000560 -0.000000319 -0.000000087 27 6 0.000000630 -0.000000629 0.000000017 28 6 0.000000596 -0.000000443 0.000000159 29 6 0.000000520 -0.000000230 0.000000040 30 6 0.000000396 -0.000000350 0.000000076 31 6 0.000000622 -0.000000403 0.000000512 32 1 -0.000000608 0.000000474 -0.000000285 33 1 -0.000000208 0.000000293 -0.000000380 34 1 -0.000000306 0.000000143 0.000000028 35 1 -0.000000604 0.000000191 0.000000353 36 1 -0.000000084 0.000000032 0.000000048 37 1 0.000000421 -0.000000126 -0.000000163 38 1 0.000000514 -0.000000261 -0.000000021 39 1 0.000000699 -0.000000469 0.000000103 40 1 0.000000443 -0.000000329 0.000000308 41 1 0.000000280 -0.000000240 0.000000227 42 1 -0.000000212 0.000000205 -0.000000182 43 1 -0.000000105 0.000000180 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000051 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 18 19 21 60 DE= 3.55D-11 DEPred=-2.29D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00392 0.00465 0.00566 0.00960 Eigenvalues --- 0.01213 0.01468 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01817 0.01947 0.01985 0.02012 Eigenvalues --- 0.02018 0.02035 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02240 0.02253 0.02328 0.02419 0.02435 Eigenvalues --- 0.02512 0.03603 0.04587 0.04851 0.05381 Eigenvalues --- 0.05653 0.06286 0.06316 0.07134 0.07646 Eigenvalues --- 0.07962 0.08071 0.09507 0.12832 0.13222 Eigenvalues --- 0.15382 0.15603 0.15726 0.15975 0.15990 Eigenvalues --- 0.16002 0.16004 0.16010 0.16066 0.16145 Eigenvalues --- 0.16360 0.17213 0.19195 0.20042 0.21986 Eigenvalues --- 0.22836 0.22853 0.23019 0.23603 0.23800 Eigenvalues --- 0.23960 0.24377 0.24591 0.24816 0.24976 Eigenvalues --- 0.25016 0.25086 0.25561 0.25647 0.25798 Eigenvalues --- 0.26278 0.27924 0.31276 0.32818 0.33856 Eigenvalues --- 0.34244 0.34645 0.35004 0.35056 0.35314 Eigenvalues --- 0.35385 0.35401 0.35488 0.35587 0.35704 Eigenvalues --- 0.35900 0.35987 0.36411 0.36901 0.38526 Eigenvalues --- 0.39416 0.39633 0.40639 0.41472 0.41932 Eigenvalues --- 0.42844 0.43094 0.44220 0.44423 0.45068 Eigenvalues --- 0.45274 0.45939 0.46107 0.46402 0.48404 Eigenvalues --- 0.48484 0.49593 0.50619 0.50968 0.51238 Eigenvalues --- 0.52248 0.53091 0.54043 0.54680 0.55371 Eigenvalues --- 0.58900 0.64945 1.25710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.20549969D-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: 0.37414 0.62586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 0.00000 -0.00000 0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 R46 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 -0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 0.00000 -0.00000 1.92818 A13 2.21353 0.00000 -0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97282 0.00000 -0.00000 0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 -0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94565 -0.00000 -0.00000 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3.13928 0.00000 0.00000 -0.00000 0.00000 3.13929 D77 -3.12581 -0.00000 -0.00001 0.00000 -0.00001 -3.12582 D78 0.00566 -0.00000 -0.00001 -0.00000 -0.00001 0.00565 D79 -3.08210 -0.00000 -0.00008 -0.00000 -0.00008 -3.08218 D80 0.05920 -0.00000 -0.00007 -0.00000 -0.00007 0.05912 D81 0.07011 -0.00000 -0.00008 0.00000 -0.00008 0.07003 D82 -3.07178 -0.00000 -0.00008 -0.00000 -0.00008 -3.07186 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00795 -0.00000 -0.00001 -0.00000 -0.00001 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00001 -0.00000 0.00001 3.13515 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.774050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341229 7.440019 1.383431 3 9 0 2.915622 10.185426 4.810313 4 8 0 2.685855 5.923681 5.016326 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232848 6.059824 1.634853 7 7 0 4.966879 8.136990 2.516459 8 7 0 4.760961 7.180742 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176327 15.990334 11 6 0 5.244871 7.411623 1.444663 12 6 0 4.921528 5.954218 2.915365 13 6 0 4.395559 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418086 3.178643 17 6 0 0.434394 8.130208 2.248610 18 6 0 0.408389 9.530904 2.237432 19 6 0 1.238084 10.186554 3.120791 20 6 0 2.025775 9.511051 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481119 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078994 6.425112 12.174344 27 6 0 0.735751 6.900971 13.432918 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760034 9.173035 12.568959 30 6 0 1.102826 8.687299 11.314408 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872762 0.493101 33 1 0 4.800221 5.041086 3.478766 34 1 0 1.170412 6.336592 3.133239 35 1 0 -0.299865 10.041795 1.588200 36 1 0 2.529008 8.913008 6.599092 37 1 0 1.589673 4.602991 9.983521 38 1 0 1.205142 5.356370 12.040301 39 1 0 0.594296 6.212620 14.258588 40 1 0 0.635073 10.238379 12.727919 41 1 0 1.248085 9.369635 10.485578 42 1 0 4.649539 8.594084 4.953663 43 1 0 4.966918 6.935401 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043654 4.724255 8 N 5.320803 5.517164 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251600 10 N 9.386942 14.712258 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810147 13 C 4.281945 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531001 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651620 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108284 6.396278 6.319814 26 C 4.708113 10.931188 8.470072 7.353275 7.243708 27 C 6.089553 12.109526 9.480971 8.694655 8.577722 28 C 6.799368 12.318276 9.330440 9.185359 9.085955 29 C 6.343520 11.372430 8.115915 8.444486 8.373990 30 C 5.031517 10.112631 6.916203 7.057577 7.002845 31 C 8.226834 13.630185 10.573416 10.612740 10.506257 32 H 8.350512 5.895314 5.523904 5.657919 6.224626 33 H 5.003929 6.048125 5.638171 2.759277 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228957 3.386123 3.642835 37 H 2.436854 9.259517 7.725529 5.255365 5.120913 38 H 4.417922 10.968215 8.861052 7.200734 7.077798 39 H 6.775663 12.967320 10.509122 9.480375 9.347539 40 H 7.177183 11.725247 8.239672 9.071438 9.014629 41 H 4.982830 9.439196 5.971166 6.622272 6.600845 42 H 4.952357 6.243892 2.357835 3.315272 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973852 4.775006 5.096956 6.927520 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573327 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348712 6.881004 25 C 10.336078 9.381712 8.394091 2.446095 5.404887 26 C 11.334408 10.550872 9.484349 3.731347 4.842387 27 C 12.654081 11.772819 10.752132 4.874926 3.516410 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216907 10.946400 10.140504 4.228177 3.520371 30 C 10.846865 9.624845 8.788626 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846721 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729695 38 H 11.179920 10.610658 9.459426 4.089911 5.640755 39 H 13.449840 12.676761 11.608861 5.838482 3.496052 40 H 12.714401 11.289566 10.589824 4.864374 3.502419 41 H 10.255170 8.880072 8.148483 2.473926 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858045 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078188 7.636933 5.700298 4.821927 5.817309 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552220 10.035711 8.145384 7.335103 8.309315 27 C 12.818393 11.359401 9.380807 8.594376 9.504702 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122965 10.994120 8.713248 7.960498 8.632860 30 C 10.779413 9.622688 7.370889 6.585092 7.301244 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524366 9.870835 8.192004 7.386672 8.451997 39 H 13.684375 12.143328 10.262599 9.484600 10.438858 40 H 12.512100 11.533167 9.161734 8.448414 8.997723 41 H 10.077015 9.081154 6.733457 5.967473 6.559662 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050948 10.091732 10.432539 9.805130 8.779330 27 C 10.277086 11.255691 11.504896 10.834545 9.862499 28 C 10.513569 11.392125 11.470914 10.709934 9.815245 29 C 9.562303 10.378012 10.343702 9.514390 8.658688 30 C 8.234571 9.107460 9.142505 8.330751 7.408468 31 C 11.875216 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850576 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854199 7.743559 38 H 9.098357 10.206147 10.684464 10.143442 9.078614 39 H 11.160918 12.163153 12.472119 11.843020 10.861088 40 H 9.972164 10.691145 10.516759 9.626174 8.858100 41 H 7.563329 8.369343 8.292346 7.409962 6.523685 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517072 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775660 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867369 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071874 4.665337 3.412386 40 H 6.965970 6.202906 5.925864 4.637704 3.412164 41 H 4.485611 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405051 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563096 13.813035 14.034329 13.027064 11.697848 33 H 9.559086 10.911656 11.471527 10.771616 9.400153 34 H 9.042001 10.324285 10.700812 9.861371 8.512456 35 H 11.271561 12.297749 12.209852 11.065948 9.919744 36 H 6.274998 7.346104 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323176 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491162 9.599411 8.570657 7.283333 43 H 7.720238 8.969579 9.325621 8.504992 7.178301 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869527 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078667 10.179998 38 H 4.588495 12.564326 9.291064 8.960904 11.552691 39 H 2.677953 14.697649 11.630428 11.140946 13.266531 40 H 2.681273 13.366641 11.397682 10.371520 11.180613 41 H 4.606704 10.950707 8.969360 7.953758 9.056008 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223912 0.000000 39 H 8.348838 4.675241 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518633 10.425833 8.902736 43 H 3.318124 6.060721 7.687987 9.794564 9.031586 41 42 43 41 H 0.000000 42 H 6.540142 0.000000 43 H 6.661191 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282427799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000064 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2682 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000172 -0.000000072 -0.000000141 2 9 -0.000000507 0.000000185 0.000000212 3 9 -0.000000307 0.000000135 0.000000067 4 8 -0.000000107 0.000000100 -0.000000135 5 1 -0.000000093 0.000000097 -0.000000062 6 7 -0.000000401 0.000000404 -0.000000359 7 7 -0.000000418 0.000000376 -0.000000241 8 7 -0.000000287 0.000000269 -0.000000265 9 7 0.000000157 -0.000000255 0.000000072 10 7 0.000000771 -0.000000580 0.000000277 11 6 -0.000000508 0.000000410 -0.000000297 12 6 -0.000000331 0.000000307 -0.000000336 13 6 -0.000000163 0.000000181 -0.000000182 14 6 -0.000000180 0.000000088 -0.000000055 15 6 -0.000000239 0.000000144 0.000000078 16 6 -0.000000372 0.000000147 0.000000032 17 6 -0.000000463 0.000000133 0.000000193 18 6 -0.000000539 0.000000108 0.000000214 19 6 -0.000000403 0.000000318 0.000000286 20 6 -0.000000305 0.000000160 0.000000132 21 6 -0.000000065 0.000000031 0.000000039 22 6 0.000000072 0.000000034 0.000000033 23 6 0.000000294 -0.000000091 -0.000000047 24 6 0.000000308 -0.000000054 -0.000000076 25 6 0.000000400 -0.000000263 0.000000054 26 6 0.000000551 -0.000000301 -0.000000010 27 6 0.000000648 -0.000000474 0.000000073 28 6 0.000000602 -0.000000435 0.000000139 29 6 0.000000461 -0.000000332 0.000000135 30 6 0.000000357 -0.000000324 0.000000128 31 6 0.000000659 -0.000000460 0.000000362 32 1 -0.000000599 0.000000475 -0.000000290 33 1 -0.000000214 0.000000292 -0.000000382 34 1 -0.000000297 0.000000150 0.000000025 35 1 -0.000000611 0.000000210 0.000000330 36 1 -0.000000082 0.000000017 0.000000030 37 1 0.000000408 -0.000000178 -0.000000122 38 1 0.000000557 -0.000000299 -0.000000024 39 1 0.000000727 -0.000000459 0.000000087 40 1 0.000000425 -0.000000364 0.000000291 41 1 0.000000251 -0.000000247 0.000000209 42 1 -0.000000220 0.000000224 -0.000000175 43 1 -0.000000109 0.000000193 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000025 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 18 19 21 61 DE= -3.18D-11 DEPred=-3.77D-11 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00069 0.00358 0.00494 0.00588 0.00959 Eigenvalues --- 0.01211 0.01469 0.01471 0.01615 0.01736 Eigenvalues --- 0.01773 0.01814 0.01946 0.01986 0.02012 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02133 0.02160 0.02167 0.02218 Eigenvalues --- 0.02244 0.02260 0.02328 0.02420 0.02435 Eigenvalues --- 0.02520 0.03605 0.04583 0.04882 0.05487 Eigenvalues --- 0.06115 0.06290 0.06333 0.07329 0.07670 Eigenvalues --- 0.07961 0.08105 0.09523 0.12832 0.13228 Eigenvalues --- 0.15364 0.15631 0.15744 0.15976 0.15989 Eigenvalues --- 0.16002 0.16004 0.16011 0.16075 0.16144 Eigenvalues --- 0.16357 0.17222 0.19269 0.20060 0.21990 Eigenvalues --- 0.22859 0.22868 0.23019 0.23603 0.23798 Eigenvalues --- 0.23969 0.24380 0.24593 0.24813 0.24975 Eigenvalues --- 0.25018 0.25115 0.25561 0.25645 0.25799 Eigenvalues --- 0.26312 0.27913 0.31263 0.32814 0.33845 Eigenvalues --- 0.34244 0.34631 0.35002 0.35055 0.35312 Eigenvalues --- 0.35385 0.35399 0.35485 0.35587 0.35707 Eigenvalues --- 0.35904 0.35990 0.36396 0.36891 0.38586 Eigenvalues --- 0.39423 0.39628 0.40614 0.41476 0.41933 Eigenvalues --- 0.42853 0.43128 0.44209 0.44513 0.45069 Eigenvalues --- 0.45306 0.45953 0.46110 0.46431 0.48408 Eigenvalues --- 0.48481 0.49603 0.50613 0.50977 0.51198 Eigenvalues --- 0.52241 0.53101 0.54035 0.54679 0.55333 Eigenvalues --- 0.58915 0.64996 1.25704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.77834905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82872 0.17128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 -0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 -0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00448 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.687229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177169 5.322857 7.730768 2 9 0 -0.341226 7.440025 1.383427 3 9 0 2.915625 10.185426 4.810314 4 8 0 2.685851 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232846 6.059819 1.634855 7 7 0 4.966881 8.136987 2.516461 8 7 0 4.760960 7.180739 3.466588 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176325 15.990336 11 6 0 5.244872 7.411619 1.444665 12 6 0 4.921524 5.954215 2.915367 13 6 0 4.395557 7.545133 4.819535 14 6 0 2.882906 7.327504 5.122017 15 6 0 1.989007 8.115136 4.089763 16 6 0 1.184002 7.418090 3.178641 17 6 0 0.434396 8.130213 2.248608 18 6 0 0.408394 9.530909 2.237430 19 6 0 1.238090 10.186557 3.120790 20 6 0 2.025778 9.511053 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079010 6.425113 12.174347 27 6 0 0.735767 6.900972 13.432922 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760020 9.173033 12.568957 30 6 0 1.102812 8.687298 11.314405 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470382 7.872758 0.493104 33 1 0 4.800215 5.041082 3.478767 34 1 0 1.170410 6.336596 3.133237 35 1 0 -0.299858 10.041801 1.588196 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589669 4.602992 9.983521 38 1 0 1.205170 5.356372 12.040306 39 1 0 0.594325 6.212621 14.258595 40 1 0 0.635047 10.238376 12.727915 41 1 0 1.248059 9.369633 10.485573 42 1 0 4.649539 8.594081 4.953664 43 1 0 4.966915 6.935397 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235571 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616333 7.704305 4.779053 4.227428 4.251601 10 N 9.386941 14.712263 11.615454 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578368 5.678998 5.051496 3.068093 3.810146 13 C 4.281943 5.852778 3.026786 2.364514 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531001 17 C 6.400983 1.351476 4.116156 4.195008 3.863695 18 C 7.142341 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486942 6.657553 4.479448 4.388275 24 C 2.575773 8.617748 6.112432 4.933777 4.880474 25 C 4.013219 9.846910 7.108284 6.396277 6.319814 26 C 4.708112 10.931197 8.470071 7.353274 7.243711 27 C 6.089553 12.109535 9.480970 8.694654 8.577725 28 C 6.799367 12.318280 9.330440 9.185359 9.085955 29 C 6.343519 11.372429 8.115917 8.444486 8.373988 30 C 5.031517 10.112629 6.916204 7.057577 7.002844 31 C 8.226834 13.630189 10.573417 10.612739 10.506257 32 H 8.350511 5.895314 5.523905 5.657920 6.224626 33 H 5.003926 6.048124 5.638171 2.759276 3.490037 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259521 7.725529 5.255365 5.120914 38 H 4.417921 10.968228 8.861050 7.200733 7.077802 39 H 6.775662 12.967333 10.509121 9.480374 9.347543 40 H 7.177182 11.725242 8.239675 9.071438 9.014627 41 H 4.982830 9.439188 5.971169 6.622272 6.600841 42 H 4.952356 6.243891 2.357835 3.315273 4.078711 43 H 3.905424 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689533 12.123732 16 C 4.541070 3.907105 3.596370 5.630291 12.992335 17 C 5.261971 4.540398 4.593923 6.680201 13.790678 18 C 5.973851 4.775006 5.096956 6.927522 13.765755 19 C 5.932626 4.297655 4.643828 6.191731 12.975134 20 C 5.276116 3.573328 3.634121 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508018 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334403 10.550868 9.484344 3.731346 4.842387 27 C 12.654076 11.772815 10.752128 4.874925 3.516411 28 C 13.066958 11.959721 11.055562 5.079744 2.596641 29 C 12.216908 10.946403 10.140506 4.228178 3.520372 30 C 10.846867 9.624847 8.788629 2.840130 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833055 13.225167 35 H 6.816830 5.677018 6.109494 7.846724 14.429969 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924777 7.692351 3.348816 7.729694 38 H 11.179912 10.610651 9.459418 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496052 40 H 12.714404 11.289571 10.589829 4.864375 3.502419 41 H 10.255174 8.880078 8.148489 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659005 4.772694 5.908837 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063230 7.018711 6.190330 7.090913 26 C 11.552215 10.035705 8.145379 7.335101 8.309318 27 C 12.818389 11.359396 9.380802 8.594375 9.504705 28 C 13.087448 11.803320 9.640251 8.875935 9.654964 29 C 12.122967 10.994121 8.713250 7.960498 8.632860 30 C 10.779415 9.622689 7.370892 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872481 38 H 11.524359 9.870827 8.191995 7.386670 8.452000 39 H 13.684370 12.143321 10.262592 9.484599 10.438861 40 H 12.512105 11.533171 9.161739 8.448416 8.997723 41 H 10.077020 9.081159 6.733463 5.967474 6.559660 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514918 4.320934 23 C 6.514691 7.713447 8.313158 7.841737 6.714589 24 C 6.613583 7.707744 8.078415 7.443882 6.350735 25 C 7.919946 8.925715 9.174701 8.480115 7.460699 26 C 9.050953 10.091739 10.432546 9.805135 8.779332 27 C 10.277092 11.255699 11.504903 10.834550 9.862502 28 C 10.513571 11.392129 11.470919 10.709937 9.815248 29 C 9.562302 10.378011 10.343702 9.514391 8.658689 30 C 8.234570 9.107459 9.142504 8.330751 7.408469 31 C 11.875219 12.706063 12.722817 11.943098 11.099230 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375346 8.579325 9.256441 8.854201 7.743560 38 H 9.098365 10.206157 10.684475 10.143448 9.078617 39 H 11.160925 12.163163 12.472129 11.843027 10.861091 40 H 9.972161 10.691141 10.516756 9.626172 8.858100 41 H 7.563325 8.369337 8.292341 7.409959 6.523684 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490061 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324651 6.650972 8.023773 35 H 6.056907 7.134464 9.251462 8.982976 10.017462 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136946 5.939009 7.130773 43 H 2.765979 3.475560 5.226286 5.387279 6.700585 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563092 13.813032 14.034329 13.027066 11.697851 33 H 9.559080 10.911651 11.471525 10.771617 9.400154 34 H 9.042006 10.324290 10.700814 9.861370 8.512455 35 H 11.271571 12.297759 12.209858 11.065948 9.919743 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342144 9.491157 9.599411 8.570661 7.283336 43 H 7.720229 8.969572 9.325618 8.504995 7.178304 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090134 5.274453 3.869525 0.000000 35 H 13.418131 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761938 7.267141 7.078669 10.180001 38 H 4.588495 12.564319 9.291055 8.960912 11.552704 39 H 2.677953 14.697644 11.630421 11.140953 13.266544 40 H 2.681273 13.366646 11.397685 10.371517 11.180609 41 H 4.606704 10.950712 8.969364 7.953753 9.056002 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701584 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518623 10.425826 8.902743 43 H 3.318124 6.060718 7.687974 9.794554 9.031592 41 42 43 41 H 0.000000 42 H 6.540150 0.000000 43 H 6.661199 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282357001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2659 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000140 -0.000000003 -0.000000029 2 9 -0.000000521 0.000000178 0.000000198 3 9 -0.000000304 0.000000136 0.000000056 4 8 -0.000000110 0.000000128 -0.000000130 5 1 -0.000000104 0.000000082 -0.000000060 6 7 -0.000000428 0.000000405 -0.000000362 7 7 -0.000000430 0.000000339 -0.000000224 8 7 -0.000000300 0.000000280 -0.000000241 9 7 0.000000168 -0.000000060 0.000000031 10 7 0.000000781 -0.000000587 0.000000253 11 6 -0.000000488 0.000000410 -0.000000299 12 6 -0.000000299 0.000000334 -0.000000344 13 6 -0.000000200 0.000000206 -0.000000210 14 6 -0.000000143 0.000000134 -0.000000099 15 6 -0.000000279 0.000000144 0.000000056 16 6 -0.000000294 0.000000156 0.000000128 17 6 -0.000000459 0.000000173 0.000000176 18 6 -0.000000520 0.000000176 0.000000253 19 6 -0.000000444 0.000000257 0.000000224 20 6 -0.000000329 0.000000092 0.000000142 21 6 -0.000000048 0.000000043 -0.000000051 22 6 0.000000092 -0.000000087 -0.000000086 23 6 0.000000324 -0.000000160 -0.000000118 24 6 0.000000285 -0.000000291 0.000000048 25 6 0.000000395 -0.000000272 0.000000066 26 6 0.000000524 -0.000000334 0.000000038 27 6 0.000000623 -0.000000429 0.000000085 28 6 0.000000595 -0.000000432 0.000000160 29 6 0.000000462 -0.000000338 0.000000215 30 6 0.000000365 -0.000000276 0.000000167 31 6 0.000000669 -0.000000478 0.000000315 32 1 -0.000000599 0.000000476 -0.000000292 33 1 -0.000000212 0.000000290 -0.000000378 34 1 -0.000000299 0.000000162 0.000000019 35 1 -0.000000590 0.000000192 0.000000353 36 1 -0.000000080 0.000000042 0.000000038 37 1 0.000000406 -0.000000148 -0.000000130 38 1 0.000000550 -0.000000300 -0.000000025 39 1 0.000000722 -0.000000451 0.000000073 40 1 0.000000432 -0.000000364 0.000000289 41 1 0.000000264 -0.000000208 0.000000166 42 1 -0.000000218 0.000000198 -0.000000174 43 1 -0.000000099 0.000000186 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000781 RMS 0.000000307 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 0.000000016 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 18 19 21 62 DE= -1.36D-11 DEPred=-1.69D-12 R= 8.09D+00 Trust test= 8.09D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00366 0.00485 0.00580 0.00958 Eigenvalues --- 0.01211 0.01469 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01815 0.01947 0.01982 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02244 0.02258 0.02328 0.02419 0.02435 Eigenvalues --- 0.02517 0.03605 0.04584 0.04875 0.05471 Eigenvalues --- 0.05896 0.06280 0.06320 0.07225 0.07657 Eigenvalues --- 0.07961 0.08076 0.09513 0.12831 0.13233 Eigenvalues --- 0.15369 0.15624 0.15725 0.15975 0.15989 Eigenvalues --- 0.16002 0.16004 0.16011 0.16075 0.16144 Eigenvalues --- 0.16361 0.17228 0.19233 0.20070 0.21984 Eigenvalues --- 0.22835 0.22848 0.23021 0.23605 0.23799 Eigenvalues --- 0.23963 0.24378 0.24594 0.24808 0.24973 Eigenvalues --- 0.25014 0.25095 0.25559 0.25656 0.25799 Eigenvalues --- 0.26298 0.27912 0.31265 0.32796 0.33850 Eigenvalues --- 0.34239 0.34635 0.35003 0.35055 0.35315 Eigenvalues --- 0.35385 0.35398 0.35484 0.35587 0.35705 Eigenvalues --- 0.35907 0.35989 0.36388 0.36908 0.38563 Eigenvalues --- 0.39435 0.39632 0.40597 0.41464 0.41934 Eigenvalues --- 0.42847 0.43146 0.44206 0.44474 0.45073 Eigenvalues --- 0.45294 0.45956 0.46111 0.46434 0.48399 Eigenvalues --- 0.48475 0.49584 0.50612 0.50972 0.51183 Eigenvalues --- 0.52240 0.53091 0.54050 0.54648 0.55297 Eigenvalues --- 0.58902 0.64937 1.25698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.06652930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16230696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 -0.00000 0.00000 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0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00005 -0.00005 -3.08221 D80 0.05913 -0.00000 0.00000 -0.00004 -0.00004 0.05909 D81 0.07004 -0.00000 0.00000 -0.00005 -0.00005 0.07000 D82 -3.07184 -0.00000 0.00000 -0.00005 -0.00005 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.481371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322856 7.730771 2 9 0 -0.341231 7.440002 1.383435 3 9 0 2.915611 10.185427 4.810311 4 8 0 2.685864 5.923681 5.016328 5 1 0 1.734693 5.741367 4.992850 6 7 0 5.232852 6.059833 1.634851 7 7 0 4.966875 8.136999 2.516457 8 7 0 4.760962 7.180750 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068938 9.176329 15.990333 11 6 0 5.244869 7.411632 1.444661 12 6 0 4.921533 5.954227 2.915364 13 6 0 4.395560 7.545143 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434389 8.130195 2.248613 18 6 0 0.408378 9.530891 2.237434 19 6 0 1.238071 10.186546 3.120792 20 6 0 2.025767 9.511047 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078958 6.425110 12.174335 27 6 0 0.735714 6.900969 13.432910 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760070 9.173038 12.568967 30 6 0 1.102862 8.687302 11.314415 31 6 0 0.218821 8.776018 14.936415 32 1 0 5.470374 7.872772 0.493098 33 1 0 4.800231 5.041094 3.478765 34 1 0 1.170417 6.336583 3.133242 35 1 0 -0.299880 10.041778 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589685 4.602991 9.983523 38 1 0 1.205073 5.356365 12.040285 39 1 0 0.594230 6.212616 14.258573 40 1 0 0.635137 10.238385 12.727933 41 1 0 1.248149 9.369640 10.485592 42 1 0 4.649535 8.594093 4.953660 43 1 0 4.966923 6.935411 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944388 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068094 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396277 6.319814 26 C 4.708113 10.931170 8.470073 7.353274 7.243703 27 C 6.089553 12.109509 9.480971 8.694655 8.577718 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372441 8.115911 8.444486 8.373996 30 C 5.031517 10.112643 6.916199 7.057577 7.002852 31 C 8.226835 13.630182 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048123 5.638170 2.759276 3.490037 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255364 5.120913 38 H 4.417922 10.968184 8.861056 7.200733 7.077787 39 H 6.775663 12.967295 10.509124 9.480374 9.347532 40 H 7.177183 11.725267 8.239667 9.071439 9.014639 41 H 4.982830 9.439221 5.971160 6.622273 6.600856 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790671 18 C 5.973851 4.775006 5.096956 6.927517 13.765747 19 C 5.932626 4.297655 4.643828 6.191727 12.975127 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334416 10.550880 9.484359 3.731347 4.842387 27 C 12.654088 11.772826 10.752140 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216902 10.946393 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788619 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218405 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729698 38 H 11.179934 10.610673 9.459443 4.089913 5.640755 39 H 13.449851 12.676772 11.608873 5.838483 3.496052 40 H 12.714391 11.289554 10.589812 4.864372 3.502419 41 H 10.255159 8.880059 8.148469 2.473923 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090910 26 C 11.552227 10.035719 8.145394 7.335104 8.309309 27 C 12.818399 11.359409 9.380815 8.594377 9.504697 28 C 13.087449 11.803323 9.640253 8.875935 9.654961 29 C 12.122959 10.994115 8.713240 7.960496 8.632862 30 C 10.779407 9.622682 7.370881 6.585090 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524380 9.870851 8.192022 7.386675 8.451988 39 H 13.684386 12.143340 10.262613 9.484602 10.438850 40 H 12.512090 11.533157 9.161721 8.448412 8.997728 41 H 10.077003 9.081142 6.733440 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713441 8.313151 7.841732 6.714586 24 C 6.613579 7.707738 8.078409 7.443877 6.350732 25 C 7.919941 8.925708 9.174693 8.480109 7.460696 26 C 9.050937 10.091717 10.432524 9.805119 8.779324 27 C 10.277077 11.255678 11.504882 10.834535 9.862494 28 C 10.513567 11.392122 11.470911 10.709930 9.815243 29 C 9.562308 10.378019 10.343709 9.514394 8.658688 30 C 8.234578 9.107469 9.142513 8.330755 7.408470 31 C 11.875215 12.706056 12.722809 11.943090 11.099225 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854197 7.743557 38 H 9.098339 10.206123 10.684441 10.143427 9.078607 39 H 11.160903 12.163132 12.472099 11.843007 10.861081 40 H 9.972176 10.691161 10.516774 9.626182 8.858103 41 H 7.563345 8.369364 8.292365 7.409974 6.523690 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056905 7.134460 9.251454 8.982969 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563103 13.813041 14.034329 13.027058 11.697842 33 H 9.559096 10.911665 11.471529 10.771612 9.400148 34 H 9.041990 10.324275 10.700811 9.861378 8.512464 35 H 11.271543 12.297732 12.209848 11.065956 9.919754 36 H 6.275000 7.346106 7.333726 6.231866 4.931441 37 H 2.894930 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342162 9.491171 9.599412 8.570648 7.283323 43 H 7.720254 8.969592 9.325623 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418121 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564339 9.291081 8.960885 11.552663 39 H 2.677953 14.697659 11.630441 11.140931 13.266507 40 H 2.681273 13.366631 11.397673 10.371533 11.180631 41 H 4.606704 10.950695 8.969349 7.953774 9.056031 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518654 10.425849 8.902719 43 H 3.318123 6.060724 7.688015 9.794585 9.031568 41 42 43 41 H 0.000000 42 H 6.540120 0.000000 43 H 6.661168 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282981714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000039 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2864 2616. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000176 -0.000000050 -0.000000138 2 9 -0.000000484 0.000000218 0.000000246 3 9 -0.000000319 0.000000132 0.000000057 4 8 -0.000000125 0.000000106 -0.000000151 5 1 -0.000000088 0.000000093 -0.000000056 6 7 -0.000000473 0.000000385 -0.000000351 7 7 -0.000000418 0.000000351 -0.000000231 8 7 -0.000000333 0.000000278 -0.000000249 9 7 0.000000157 -0.000000087 0.000000061 10 7 0.000000764 -0.000000569 0.000000307 11 6 -0.000000469 0.000000429 -0.000000281 12 6 -0.000000249 0.000000319 -0.000000349 13 6 -0.000000176 0.000000207 -0.000000220 14 6 -0.000000159 0.000000099 -0.000000040 15 6 -0.000000303 0.000000197 0.000000012 16 6 -0.000000366 0.000000175 0.000000061 17 6 -0.000000447 0.000000131 0.000000180 18 6 -0.000000515 0.000000151 0.000000253 19 6 -0.000000415 0.000000171 0.000000263 20 6 -0.000000318 0.000000151 0.000000121 21 6 -0.000000049 0.000000034 0.000000000 22 6 0.000000097 -0.000000045 -0.000000070 23 6 0.000000305 -0.000000128 -0.000000078 24 6 0.000000278 -0.000000175 0.000000012 25 6 0.000000406 -0.000000261 0.000000076 26 6 0.000000524 -0.000000304 0.000000038 27 6 0.000000636 -0.000000391 0.000000092 28 6 0.000000591 -0.000000424 0.000000183 29 6 0.000000445 -0.000000372 0.000000214 30 6 0.000000354 -0.000000281 0.000000167 31 6 0.000000700 -0.000000519 0.000000204 32 1 -0.000000601 0.000000476 -0.000000291 33 1 -0.000000215 0.000000290 -0.000000380 34 1 -0.000000291 0.000000166 0.000000028 35 1 -0.000000592 0.000000198 0.000000349 36 1 -0.000000079 0.000000029 0.000000034 37 1 0.000000395 -0.000000198 -0.000000093 38 1 0.000000573 -0.000000320 -0.000000035 39 1 0.000000733 -0.000000450 0.000000069 40 1 0.000000425 -0.000000377 0.000000280 41 1 0.000000251 -0.000000229 0.000000175 42 1 -0.000000216 0.000000208 -0.000000173 43 1 -0.000000108 0.000000185 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000306 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 0.000000013 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 18 19 21 63 DE= 3.00D-11 DEPred=-3.48D-12 R=-8.62D+00 Trust test=-8.62D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00070 0.00357 0.00491 0.00583 0.00957 Eigenvalues --- 0.01211 0.01469 0.01471 0.01614 0.01736 Eigenvalues --- 0.01773 0.01816 0.01946 0.01981 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02134 0.02160 0.02167 0.02219 Eigenvalues --- 0.02245 0.02263 0.02327 0.02419 0.02435 Eigenvalues --- 0.02519 0.03605 0.04582 0.04882 0.05483 Eigenvalues --- 0.06037 0.06281 0.06327 0.07302 0.07666 Eigenvalues --- 0.07961 0.08090 0.09515 0.12832 0.13219 Eigenvalues --- 0.15362 0.15627 0.15726 0.15975 0.15988 Eigenvalues --- 0.16002 0.16004 0.16011 0.16075 0.16143 Eigenvalues --- 0.16358 0.17230 0.19254 0.20061 0.21983 Eigenvalues --- 0.22841 0.22856 0.23021 0.23605 0.23797 Eigenvalues --- 0.23962 0.24378 0.24596 0.24801 0.24972 Eigenvalues --- 0.25014 0.25094 0.25556 0.25656 0.25799 Eigenvalues --- 0.26295 0.27910 0.31256 0.32782 0.33840 Eigenvalues --- 0.34234 0.34632 0.35002 0.35057 0.35316 Eigenvalues --- 0.35384 0.35398 0.35484 0.35587 0.35705 Eigenvalues --- 0.35906 0.35985 0.36378 0.36909 0.38563 Eigenvalues --- 0.39444 0.39631 0.40602 0.41465 0.41935 Eigenvalues --- 0.42840 0.43150 0.44204 0.44457 0.45072 Eigenvalues --- 0.45306 0.45960 0.46110 0.46448 0.48389 Eigenvalues --- 0.48473 0.49570 0.50611 0.50977 0.51178 Eigenvalues --- 0.52237 0.53087 0.54023 0.54639 0.55264 Eigenvalues --- 0.58901 0.64955 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.28975400D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97608146D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 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D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 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-3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00006 0.00006 -3.08215 D80 0.05909 0.00000 0.00000 0.00005 0.00005 0.05914 D81 0.07000 0.00000 0.00000 0.00006 0.00006 0.07005 D82 -3.07189 0.00000 0.00000 0.00006 0.00006 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.967089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322857 7.730767 2 9 0 -0.341226 7.440030 1.383425 3 9 0 2.915628 10.185426 4.810314 4 8 0 2.685848 5.923681 5.016325 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059817 1.634855 7 7 0 4.966883 8.136984 2.516462 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411617 1.444666 12 6 0 4.921522 5.954212 2.915367 13 6 0 4.395557 7.545131 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434398 8.130217 2.248606 18 6 0 0.408398 9.530913 2.237428 19 6 0 1.238094 10.186560 3.120789 20 6 0 2.025781 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184880 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079021 6.425114 12.174350 27 6 0 0.735778 6.900972 13.432925 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760010 9.173032 12.568954 30 6 0 1.102801 8.687297 11.314403 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470385 7.872756 0.493105 33 1 0 4.800211 5.041080 3.478767 34 1 0 1.170409 6.336598 3.133235 35 1 0 -0.299853 10.041806 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589665 4.602992 9.983520 38 1 0 1.205191 5.356374 12.040311 39 1 0 0.594345 6.212622 14.258600 40 1 0 0.635028 10.238374 12.727911 41 1 0 1.248040 9.369632 10.485568 42 1 0 4.649540 8.594078 4.953665 43 1 0 4.966913 6.935394 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575772 8.617749 6.112433 4.933777 4.880474 25 C 4.013218 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931204 8.470070 7.353274 7.243713 27 C 6.089552 12.109541 9.480970 8.694655 8.577726 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372426 8.115918 8.444486 8.373987 30 C 5.031517 10.112626 6.916205 7.057576 7.002842 31 C 8.226834 13.630191 10.573418 10.612739 10.506257 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968238 8.861049 7.200733 7.077806 39 H 6.775662 12.967341 10.509121 9.480374 9.347546 40 H 7.177182 11.725236 8.239677 9.071438 9.014624 41 H 4.982830 9.439181 5.971170 6.622272 6.600838 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123733 16 C 4.541069 3.907105 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096956 6.927523 13.765757 19 C 5.932625 4.297655 4.643828 6.191732 12.975136 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334401 10.550865 9.484341 3.731346 4.842387 27 C 12.654074 11.772813 10.752125 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840131 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677018 6.109494 7.846725 14.429972 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224711 8.924777 7.692351 3.348816 7.729694 38 H 11.179908 10.610646 9.459413 4.089910 5.640755 39 H 13.449831 12.676752 11.608850 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255177 8.880082 8.148493 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017118 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583334 3.656009 23 C 8.879307 7.212595 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090914 26 C 11.552213 10.035702 8.145375 7.335101 8.309320 27 C 12.818387 11.359394 9.380799 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122969 10.994123 8.713252 7.960499 8.632860 30 C 10.779416 9.622691 7.370894 6.585093 7.301243 31 C 14.462023 13.213008 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524354 9.870822 8.191989 7.386669 8.452003 39 H 13.684366 12.143317 10.262588 9.484599 10.438864 40 H 12.512108 11.533173 9.161743 8.448417 8.997722 41 H 10.077024 9.081162 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350736 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050957 10.091744 10.432552 9.805138 8.779334 27 C 10.277095 11.255703 11.504908 10.834554 9.862504 28 C 10.513572 11.392130 11.470921 10.709939 9.815249 29 C 9.562301 10.378009 10.343701 9.514391 8.658689 30 C 8.234568 9.107457 9.142502 8.330750 7.408469 31 C 11.875220 12.706065 12.722819 11.943099 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188214 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579327 9.256443 8.854202 7.743561 38 H 9.098371 10.206165 10.684482 10.143453 9.078620 39 H 11.160930 12.163169 12.472136 11.843032 10.861094 40 H 9.972158 10.691137 10.516753 9.626170 8.858099 41 H 7.563320 8.369332 8.292335 7.409956 6.523683 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251464 8.982979 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563090 13.813030 14.034328 13.027068 11.697852 33 H 9.559078 10.911648 11.471524 10.771618 9.400155 34 H 9.042010 10.324293 10.700815 9.861368 8.512453 35 H 11.271577 12.297765 12.209860 11.065947 9.919741 36 H 6.274997 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491153 9.599410 8.570663 7.283339 43 H 7.720224 8.969567 9.325617 8.504997 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418134 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078670 10.180003 38 H 4.588496 12.564315 9.291050 8.960918 11.552713 39 H 2.677953 14.697641 11.630417 11.140958 13.266552 40 H 2.681273 13.366649 11.397687 10.371513 11.180605 41 H 4.606704 10.950715 8.969367 7.953749 9.055996 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518616 10.425821 8.902747 43 H 3.318124 6.060717 7.687965 9.794548 9.031597 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282140269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000161 -0.000000053 -0.000000128 2 9 -0.000000501 0.000000193 0.000000219 3 9 -0.000000247 0.000000175 0.000000109 4 8 -0.000000088 0.000000141 -0.000000139 5 1 -0.000000125 0.000000070 -0.000000058 6 7 -0.000000416 0.000000415 -0.000000384 7 7 -0.000000414 0.000000332 -0.000000220 8 7 -0.000000303 0.000000310 -0.000000267 9 7 0.000000170 -0.000000107 -0.000000013 10 7 0.000000773 -0.000000575 0.000000283 11 6 -0.000000507 0.000000400 -0.000000288 12 6 -0.000000292 0.000000331 -0.000000342 13 6 -0.000000225 0.000000196 -0.000000221 14 6 -0.000000123 0.000000179 -0.000000109 15 6 -0.000000273 0.000000059 0.000000066 16 6 -0.000000305 0.000000163 0.000000106 17 6 -0.000000444 0.000000252 0.000000188 18 6 -0.000000488 0.000000205 0.000000299 19 6 -0.000000528 0.000000139 0.000000131 20 6 -0.000000386 0.000000122 0.000000097 21 6 -0.000000057 0.000000046 -0.000000051 22 6 0.000000059 -0.000000029 0.000000040 23 6 0.000000315 -0.000000168 -0.000000073 24 6 0.000000313 -0.000000170 0.000000006 25 6 0.000000379 -0.000000253 0.000000068 26 6 0.000000528 -0.000000342 0.000000039 27 6 0.000000605 -0.000000405 0.000000103 28 6 0.000000582 -0.000000417 0.000000205 29 6 0.000000472 -0.000000351 0.000000224 30 6 0.000000371 -0.000000265 0.000000143 31 6 0.000000692 -0.000000510 0.000000236 32 1 -0.000000602 0.000000470 -0.000000281 33 1 -0.000000213 0.000000278 -0.000000372 34 1 -0.000000301 0.000000163 0.000000023 35 1 -0.000000560 0.000000166 0.000000384 36 1 -0.000000082 0.000000030 0.000000043 37 1 0.000000400 -0.000000192 -0.000000107 38 1 0.000000544 -0.000000314 -0.000000033 39 1 0.000000720 -0.000000459 0.000000068 40 1 0.000000438 -0.000000368 0.000000282 41 1 0.000000269 -0.000000229 0.000000184 42 1 -0.000000218 0.000000191 -0.000000175 43 1 -0.000000095 0.000000181 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 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 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 18 19 21 64 DE= 2.59D-11 DEPred=-4.97D-12 R=-5.22D+00 Trust test=-5.22D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00377 0.00479 0.00576 0.00958 Eigenvalues --- 0.01212 0.01469 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01817 0.01947 0.01981 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02220 Eigenvalues --- 0.02244 0.02259 0.02329 0.02419 0.02435 Eigenvalues --- 0.02515 0.03606 0.04585 0.04873 0.05449 Eigenvalues --- 0.05789 0.06284 0.06320 0.07191 0.07653 Eigenvalues --- 0.07962 0.08068 0.09508 0.12831 0.13227 Eigenvalues --- 0.15370 0.15620 0.15723 0.15975 0.15989 Eigenvalues --- 0.16002 0.16004 0.16011 0.16075 0.16143 Eigenvalues --- 0.16362 0.17233 0.19219 0.20069 0.21981 Eigenvalues --- 0.22834 0.22849 0.23022 0.23605 0.23796 Eigenvalues --- 0.23960 0.24378 0.24599 0.24808 0.24974 Eigenvalues --- 0.25013 0.25083 0.25556 0.25668 0.25800 Eigenvalues --- 0.26299 0.27915 0.31265 0.32800 0.33851 Eigenvalues --- 0.34228 0.34635 0.35000 0.35056 0.35317 Eigenvalues --- 0.35384 0.35398 0.35487 0.35586 0.35706 Eigenvalues --- 0.35903 0.35985 0.36386 0.36913 0.38557 Eigenvalues --- 0.39451 0.39639 0.40621 0.41463 0.41934 Eigenvalues --- 0.42841 0.43127 0.44210 0.44435 0.45075 Eigenvalues --- 0.45298 0.45951 0.46107 0.46444 0.48381 Eigenvalues --- 0.48469 0.49586 0.50626 0.50971 0.51201 Eigenvalues --- 0.52240 0.53096 0.53993 0.54630 0.55248 Eigenvalues --- 0.58903 0.64946 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.53256875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24001251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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D81 0.07005 -0.00000 0.00000 -0.00009 -0.00009 0.06996 D82 -3.07183 -0.00000 0.00000 -0.00009 -0.00009 -3.07193 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.315217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177190 5.322856 7.730772 2 9 0 -0.341232 7.439984 1.383438 3 9 0 2.915600 10.185427 4.810309 4 8 0 2.685873 5.923680 5.016330 5 1 0 1.734702 5.741362 4.992851 6 7 0 5.232856 6.059844 1.634849 7 7 0 4.966872 8.137009 2.516456 8 7 0 4.760964 7.180759 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176333 15.990332 11 6 0 5.244867 7.411643 1.444659 12 6 0 4.921539 5.954236 2.915362 13 6 0 4.395561 7.545150 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115125 4.089766 16 6 0 1.184002 7.418068 3.178647 17 6 0 0.434385 8.130182 2.248615 18 6 0 0.408367 9.530877 2.237436 19 6 0 1.238058 10.186537 3.120792 20 6 0 2.025758 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184891 7.111528 7.599866 23 6 0 1.744794 5.481118 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078920 6.425107 12.174327 27 6 0 0.735676 6.900968 13.432901 28 6 0 0.573059 8.281292 13.638888 29 6 0 0.760108 9.173042 12.568974 30 6 0 1.102899 8.687305 11.314423 31 6 0 0.218822 8.776021 14.936414 32 1 0 5.470370 7.872784 0.493097 33 1 0 4.800240 5.041103 3.478763 34 1 0 1.170423 6.336574 3.133244 35 1 0 -0.299894 10.041760 1.588204 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205003 5.356359 12.040270 39 1 0 0.594163 6.212613 14.258557 40 1 0 0.635204 10.238391 12.727947 41 1 0 1.248214 9.369644 10.485606 42 1 0 4.649532 8.594101 4.953659 43 1 0 4.966928 6.935421 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601907 0.968771 0.000000 6 N 6.858610 5.747908 5.698566 4.235573 4.859495 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320808 5.517164 3.773459 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712254 11.615448 11.772742 11.661764 11 C 7.299925 5.586507 4.944387 4.638893 5.263152 12 C 5.578375 5.678996 5.051494 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116155 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869487 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906569 21 C 2.834800 5.853126 2.901144 2.407519 2.683591 22 C 1.793473 6.718122 4.214786 2.887321 2.979354 23 C 1.705932 8.486930 6.657552 4.479448 4.388273 24 C 2.575773 8.617737 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931152 8.470074 7.353274 7.243697 27 C 6.089554 12.109493 9.480972 8.694655 8.577714 28 C 6.799369 12.318271 9.330436 9.185359 9.085957 29 C 6.343521 11.372452 8.115907 8.444487 8.374002 30 C 5.031518 10.112655 6.916195 7.057578 7.002859 31 C 8.226836 13.630181 10.573412 10.612740 10.506259 32 H 8.350516 5.895315 5.523902 5.657921 6.224626 33 H 5.003935 6.048120 5.638169 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120912 38 H 4.417923 10.968155 8.861059 7.200734 7.077777 39 H 6.775664 12.967270 10.509125 9.480374 9.347525 40 H 7.177184 11.725289 8.239660 9.071439 9.014648 41 H 4.982831 9.439248 5.971153 6.622274 6.600868 42 H 4.952361 6.243892 2.357835 3.315272 4.078711 43 H 3.905434 6.751016 3.908962 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056373 0.000000 10 N 15.617343 14.421682 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123727 16 C 4.541068 3.907106 3.596370 5.630287 12.992330 17 C 5.261970 4.540398 4.593923 6.680195 13.790669 18 C 5.973850 4.775007 5.096956 6.927516 13.765743 19 C 5.932624 4.297655 4.643828 6.191725 12.975123 20 C 5.276115 3.573327 3.634120 5.083215 12.166724 21 C 5.817301 4.653852 3.798536 2.388276 9.959642 22 C 6.780676 5.884904 4.870828 1.342919 8.929898 23 C 8.508026 8.028267 6.846635 2.313014 7.792828 24 C 8.913052 8.074828 7.030642 1.348712 6.881004 25 C 10.336082 9.381714 8.394094 2.446095 5.404887 26 C 11.334425 10.550889 9.484368 3.731348 4.842387 27 C 12.654096 11.772833 10.752148 4.874927 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216897 10.946386 10.140491 4.228175 3.520372 30 C 10.846855 9.624830 8.788612 2.840127 4.845252 31 C 14.472380 13.311937 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048074 34 H 4.338793 4.246765 3.703477 5.833053 13.225164 35 H 6.816829 5.677020 6.109494 7.846716 14.429955 36 H 6.332067 4.818018 4.218405 2.561477 9.747514 37 H 9.224718 8.924782 7.692357 3.348816 7.729700 38 H 11.179950 10.610689 9.459461 4.089915 5.640754 39 H 13.449863 12.676783 11.608886 5.838484 3.496052 40 H 12.714381 11.289540 10.589800 4.864371 3.502419 41 H 10.255148 8.880044 8.148454 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548021 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827327 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031285 4.758444 3.859536 2.409750 18 C 5.339605 5.798333 5.148597 4.393068 2.816716 19 C 5.154025 5.614499 4.453366 3.858046 2.406984 20 C 4.620703 4.715353 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659012 4.772695 5.908833 24 C 9.078192 7.636938 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552235 10.035729 8.145405 7.335106 8.309304 27 C 12.818406 11.359417 9.380824 8.594378 9.504692 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122953 10.994110 8.713232 7.960494 8.632864 30 C 10.779400 9.622676 7.370873 6.585089 7.301250 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210225 34 H 4.539624 3.776840 3.834806 2.805314 2.179048 35 H 6.138607 6.762585 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703662 7.930068 6.572368 5.720983 6.872477 38 H 11.524395 9.870869 8.192041 7.386678 8.451980 39 H 13.684397 12.143353 10.262626 9.484604 10.438843 40 H 12.512078 11.533147 9.161707 8.448409 8.997733 41 H 10.076990 9.081130 6.733423 5.967466 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713437 8.313148 7.841729 6.714584 24 C 6.613577 7.707735 8.078405 7.443874 6.350730 25 C 7.919940 8.925705 9.174690 8.480106 7.460694 26 C 9.050927 10.091702 10.432510 9.805109 8.779319 27 C 10.277067 11.255665 11.504868 10.834525 9.862489 28 C 10.513566 11.392120 11.470907 10.709927 9.815241 29 C 9.562315 10.378028 10.343716 9.514397 8.658689 30 C 8.234586 9.107479 9.142521 8.330760 7.408472 31 C 11.875214 12.706054 12.722806 11.943087 11.099223 32 H 5.078572 5.339404 5.604986 5.492786 5.188212 33 H 4.337881 5.487838 6.402150 6.268395 5.287748 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256431 8.854194 7.743556 38 H 9.098322 10.206099 10.684419 10.143412 9.078600 39 H 11.160889 12.163113 12.472079 11.842993 10.861074 40 H 9.972188 10.691178 10.516790 9.626191 8.858106 41 H 7.563361 8.369385 8.292386 7.409987 6.523696 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240074 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770230 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922680 10.077831 11.421355 33 H 4.681783 5.301906 6.654020 7.250967 8.699104 34 H 3.901881 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251449 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940214 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874217 2.723820 2.752500 2.168450 39 H 8.188764 6.904827 5.071874 4.665338 3.412386 40 H 6.965963 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765980 3.475566 5.226297 5.387289 6.700595 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563110 13.813048 14.034329 13.027051 11.697836 33 H 9.559107 10.911674 11.471531 10.771608 9.400143 34 H 9.041980 10.324267 10.700810 9.861385 8.512473 35 H 11.271526 12.297716 12.209844 11.065966 9.919764 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315839 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342173 9.491181 9.599411 8.570637 7.283311 43 H 7.720270 8.969606 9.325624 8.504973 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090131 5.274454 3.869522 0.000000 35 H 13.418117 6.260963 7.388650 4.275206 0.000000 36 H 8.652552 6.856885 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267150 7.078662 10.179990 38 H 4.588495 12.564353 9.291099 8.960867 11.552636 39 H 2.677953 14.697669 11.630455 11.140917 13.266482 40 H 2.681273 13.366619 11.397664 10.371546 11.180651 41 H 4.606704 10.950682 8.969337 7.953792 9.056056 42 H 10.923355 4.592460 3.849912 4.529297 6.157826 43 H 10.701589 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550266 6.340399 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518675 10.425864 8.902701 43 H 3.318123 6.060728 7.688044 9.794606 9.031549 41 42 43 41 H 0.000000 42 H 6.540098 0.000000 43 H 6.661144 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283479088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000076 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000180 -0.000000065 -0.000000113 2 9 -0.000000484 0.000000214 0.000000246 3 9 -0.000000260 0.000000188 0.000000118 4 8 -0.000000122 0.000000128 -0.000000170 5 1 -0.000000101 0.000000081 -0.000000054 6 7 -0.000000563 0.000000400 -0.000000375 7 7 -0.000000389 0.000000362 -0.000000217 8 7 -0.000000409 0.000000283 -0.000000235 9 7 0.000000145 -0.000000131 0.000000108 10 7 0.000000768 -0.000000577 0.000000288 11 6 -0.000000431 0.000000391 -0.000000278 12 6 -0.000000132 0.000000316 -0.000000347 13 6 -0.000000206 0.000000218 -0.000000236 14 6 -0.000000117 0.000000058 -0.000000029 15 6 -0.000000293 0.000000186 0.000000041 16 6 -0.000000389 0.000000152 0.000000050 17 6 -0.000000449 0.000000159 0.000000163 18 6 -0.000000515 0.000000160 0.000000260 19 6 -0.000000429 0.000000168 0.000000244 20 6 -0.000000376 0.000000136 0.000000050 21 6 -0.000000040 0.000000003 -0.000000019 22 6 0.000000075 -0.000000024 -0.000000023 23 6 0.000000292 -0.000000106 -0.000000036 24 6 0.000000282 -0.000000176 -0.000000070 25 6 0.000000419 -0.000000287 0.000000087 26 6 0.000000527 -0.000000305 -0.000000010 27 6 0.000000655 -0.000000458 0.000000070 28 6 0.000000595 -0.000000425 0.000000175 29 6 0.000000447 -0.000000334 0.000000161 30 6 0.000000365 -0.000000313 0.000000138 31 6 0.000000667 -0.000000474 0.000000317 32 1 -0.000000604 0.000000482 -0.000000291 33 1 -0.000000216 0.000000281 -0.000000370 34 1 -0.000000288 0.000000159 0.000000032 35 1 -0.000000589 0.000000193 0.000000354 36 1 -0.000000073 0.000000061 0.000000032 37 1 0.000000398 -0.000000165 -0.000000117 38 1 0.000000577 -0.000000307 -0.000000031 39 1 0.000000730 -0.000000454 0.000000085 40 1 0.000000418 -0.000000358 0.000000291 41 1 0.000000246 -0.000000226 0.000000176 42 1 -0.000000201 0.000000231 -0.000000166 43 1 -0.000000111 0.000000175 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000308 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 0.000000021 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 18 19 21 65 DE= -5.96D-11 DEPred=-1.32D-11 R= 4.53D+00 Trust test= 4.53D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00361 0.00490 0.00584 0.00958 Eigenvalues --- 0.01212 0.01470 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01817 0.01947 0.01981 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02246 0.02266 0.02329 0.02419 0.02435 Eigenvalues --- 0.02519 0.03607 0.04584 0.04885 0.05481 Eigenvalues --- 0.06029 0.06285 0.06325 0.07304 0.07665 Eigenvalues --- 0.07961 0.08081 0.09515 0.12832 0.13226 Eigenvalues --- 0.15363 0.15629 0.15730 0.15975 0.15988 Eigenvalues --- 0.16002 0.16004 0.16011 0.16077 0.16142 Eigenvalues --- 0.16360 0.17234 0.19254 0.20072 0.21983 Eigenvalues --- 0.22846 0.22858 0.23022 0.23604 0.23792 Eigenvalues --- 0.23965 0.24378 0.24602 0.24808 0.24973 Eigenvalues --- 0.25012 0.25090 0.25555 0.25667 0.25800 Eigenvalues --- 0.26316 0.27913 0.31262 0.32810 0.33840 Eigenvalues --- 0.34224 0.34631 0.34999 0.35058 0.35315 Eigenvalues --- 0.35384 0.35397 0.35486 0.35586 0.35713 Eigenvalues --- 0.35903 0.35982 0.36380 0.36912 0.38575 Eigenvalues --- 0.39458 0.39636 0.40620 0.41487 0.41936 Eigenvalues --- 0.42842 0.43123 0.44215 0.44469 0.45077 Eigenvalues --- 0.45309 0.45956 0.46107 0.46458 0.48379 Eigenvalues --- 0.48475 0.49609 0.50628 0.50971 0.51195 Eigenvalues --- 0.52239 0.53107 0.53949 0.54629 0.55227 Eigenvalues --- 0.58911 0.64957 1.25682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.01962954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54844 0.45156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 0.00000 -0.00000 0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 0.00000 1.78863 A4 1.78401 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-0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.346635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322856 7.730770 2 9 0 -0.341231 7.440005 1.383434 3 9 0 2.915613 10.185427 4.810312 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992849 6 7 0 5.232851 6.059831 1.634852 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068938 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444661 12 6 0 4.921532 5.954225 2.915364 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178645 17 6 0 0.434390 8.130198 2.248613 18 6 0 0.408380 9.530894 2.237434 19 6 0 1.238074 10.186547 3.120792 20 6 0 2.025768 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078965 6.425110 12.174337 27 6 0 0.735721 6.900970 13.432911 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760063 9.173037 12.568965 30 6 0 1.102855 8.687301 11.314414 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872770 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170416 6.336585 3.133241 35 1 0 -0.299877 10.041781 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205087 5.356366 12.040288 39 1 0 0.594244 6.212617 14.258576 40 1 0 0.635124 10.238384 12.727930 41 1 0 1.248136 9.369639 10.485589 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966922 6.935409 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931173 8.470072 7.353274 7.243704 27 C 6.089553 12.109512 9.480971 8.694655 8.577719 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372438 8.115912 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968190 8.861055 7.200733 7.077789 39 H 6.775663 12.967300 10.509123 9.480374 9.347533 40 H 7.177183 11.725263 8.239668 9.071439 9.014637 41 H 4.982830 9.439216 5.971161 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775006 5.096957 6.927518 13.765747 19 C 5.932626 4.297655 4.643828 6.191727 12.975127 20 C 5.276116 3.573327 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772824 10.752139 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079744 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624839 8.788621 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729697 38 H 11.179931 10.610670 9.459439 4.089912 5.640755 39 H 13.449849 12.676770 11.608870 5.838483 3.496052 40 H 12.714393 11.289556 10.589815 4.864373 3.502419 41 H 10.255161 8.880061 8.148472 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145392 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994116 8.713242 7.960496 8.632861 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524377 9.870848 8.192018 7.386674 8.451990 39 H 13.684383 12.143337 10.262610 9.484602 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997727 41 H 10.077006 9.081145 6.733444 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050939 10.091719 10.432527 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513567 11.392122 11.470911 10.709931 9.815243 29 C 9.562307 10.378018 10.343707 9.514393 8.658688 30 C 8.234576 9.107467 9.142511 8.330754 7.408469 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098342 10.206127 10.684446 10.143429 9.078608 39 H 11.160906 12.163136 12.472103 11.843009 10.861082 40 H 9.972173 10.691157 10.516771 9.626180 8.858102 41 H 7.563341 8.369359 8.292361 7.409972 6.523689 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130775 43 H 2.765979 3.475564 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034329 13.027059 11.697844 33 H 9.559094 10.911663 11.471528 10.771613 9.400149 34 H 9.041992 10.324277 10.700811 9.861376 8.512462 35 H 11.271547 12.297736 12.209849 11.065954 9.919751 36 H 6.274999 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491169 9.599412 8.570650 7.283325 43 H 7.720250 8.969590 9.325622 8.504985 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418122 6.260963 7.388654 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564336 9.291077 8.960889 11.552668 39 H 2.677953 14.697657 11.630438 11.140934 13.266511 40 H 2.681273 13.366633 11.397675 10.371530 11.180627 41 H 4.606704 10.950697 8.969351 7.953771 9.056026 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518649 10.425846 8.902723 43 H 3.318123 6.060724 7.688009 9.794580 9.031572 41 42 43 41 H 0.000000 42 H 6.540125 0.000000 43 H 6.661172 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282747920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2963 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000162 -0.000000043 -0.000000115 2 9 -0.000000511 0.000000186 0.000000210 3 9 -0.000000323 0.000000118 0.000000047 4 8 -0.000000111 0.000000112 -0.000000140 5 1 -0.000000096 0.000000094 -0.000000059 6 7 -0.000000426 0.000000409 -0.000000349 7 7 -0.000000423 0.000000366 -0.000000237 8 7 -0.000000300 0.000000280 -0.000000260 9 7 0.000000158 -0.000000138 0.000000059 10 7 0.000000770 -0.000000572 0.000000293 11 6 -0.000000494 0.000000403 -0.000000290 12 6 -0.000000299 0.000000305 -0.000000351 13 6 -0.000000183 0.000000213 -0.000000201 14 6 -0.000000164 0.000000089 -0.000000080 15 6 -0.000000269 0.000000182 0.000000051 16 6 -0.000000338 0.000000142 0.000000078 17 6 -0.000000461 0.000000145 0.000000180 18 6 -0.000000516 0.000000184 0.000000246 19 6 -0.000000413 0.000000201 0.000000270 20 6 -0.000000308 0.000000167 0.000000136 21 6 -0.000000052 0.000000044 -0.000000006 22 6 0.000000083 -0.000000032 -0.000000029 23 6 0.000000309 -0.000000122 -0.000000068 24 6 0.000000295 -0.000000174 0.000000001 25 6 0.000000395 -0.000000263 0.000000062 26 6 0.000000531 -0.000000312 0.000000011 27 6 0.000000625 -0.000000431 0.000000085 28 6 0.000000593 -0.000000424 0.000000167 29 6 0.000000466 -0.000000346 0.000000191 30 6 0.000000366 -0.000000302 0.000000156 31 6 0.000000681 -0.000000497 0.000000268 32 1 -0.000000600 0.000000475 -0.000000287 33 1 -0.000000214 0.000000293 -0.000000380 34 1 -0.000000296 0.000000157 0.000000024 35 1 -0.000000600 0.000000198 0.000000343 36 1 -0.000000081 0.000000034 0.000000035 37 1 0.000000402 -0.000000173 -0.000000118 38 1 0.000000554 -0.000000305 -0.000000027 39 1 0.000000724 -0.000000455 0.000000076 40 1 0.000000430 -0.000000369 0.000000287 41 1 0.000000258 -0.000000227 0.000000186 42 1 -0.000000221 0.000000205 -0.000000175 43 1 -0.000000101 0.000000183 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 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 18 19 21 66 DE= 4.14D-11 DEPred=-7.35D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00370 0.00483 0.00579 0.00957 Eigenvalues --- 0.01212 0.01469 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01816 0.01947 0.01981 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02220 Eigenvalues --- 0.02245 0.02262 0.02329 0.02419 0.02435 Eigenvalues --- 0.02516 0.03607 0.04586 0.04880 0.05465 Eigenvalues --- 0.05854 0.06285 0.06331 0.07228 0.07652 Eigenvalues --- 0.07962 0.08070 0.09510 0.12831 0.13229 Eigenvalues --- 0.15364 0.15623 0.15725 0.15975 0.15988 Eigenvalues --- 0.16002 0.16004 0.16011 0.16073 0.16142 Eigenvalues --- 0.16363 0.17235 0.19228 0.20087 0.21982 Eigenvalues --- 0.22838 0.22848 0.23022 0.23605 0.23790 Eigenvalues --- 0.23963 0.24378 0.24603 0.24808 0.24973 Eigenvalues --- 0.25011 0.25085 0.25555 0.25676 0.25801 Eigenvalues --- 0.26320 0.27914 0.31267 0.32810 0.33849 Eigenvalues --- 0.34225 0.34635 0.34999 0.35058 0.35316 Eigenvalues --- 0.35384 0.35397 0.35487 0.35586 0.35714 Eigenvalues --- 0.35903 0.35982 0.36388 0.36927 0.38571 Eigenvalues --- 0.39462 0.39630 0.40624 0.41487 0.41935 Eigenvalues --- 0.42842 0.43128 0.44218 0.44458 0.45080 Eigenvalues --- 0.45309 0.45957 0.46108 0.46461 0.48369 Eigenvalues --- 0.48474 0.49592 0.50622 0.50969 0.51203 Eigenvalues --- 0.52242 0.53114 0.53936 0.54609 0.55209 Eigenvalues --- 0.58910 0.64949 1.25680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.58844495D-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= 7.20391686D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08181 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05910 -0.00000 0.00000 -0.00002 -0.00002 0.05907 D81 0.07000 -0.00000 0.00000 -0.00002 -0.00002 0.06998 D82 -3.07188 -0.00000 0.00000 -0.00002 -0.00002 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.274332D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322856 7.730771 2 9 0 -0.341232 7.439993 1.383437 3 9 0 2.915606 10.185427 4.810310 4 8 0 2.685869 5.923680 5.016329 5 1 0 1.734698 5.741365 4.992851 6 7 0 5.232854 6.059838 1.634851 7 7 0 4.966873 8.137004 2.516456 8 7 0 4.760963 7.180755 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068937 9.176331 15.990333 11 6 0 5.244868 7.411637 1.444660 12 6 0 4.921537 5.954231 2.915364 13 6 0 4.395561 7.545147 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089766 16 6 0 1.184002 7.418073 3.178646 17 6 0 0.434387 8.130189 2.248615 18 6 0 0.408372 9.530884 2.237435 19 6 0 1.238065 10.186541 3.120792 20 6 0 2.025762 9.511045 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078938 6.425108 12.174331 27 6 0 0.735695 6.900968 13.432905 28 6 0 0.573058 8.281291 13.638888 29 6 0 0.760089 9.173040 12.568970 30 6 0 1.102880 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470371 7.872777 0.493097 33 1 0 4.800237 5.041099 3.478765 34 1 0 1.170420 6.336579 3.133243 35 1 0 -0.299887 10.041769 1.588204 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205038 5.356362 12.040277 39 1 0 0.594196 6.212614 14.258565 40 1 0 0.635171 10.238388 12.727940 41 1 0 1.248181 9.369642 10.485599 42 1 0 4.649534 8.594097 4.953659 43 1 0 4.966926 6.935417 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747911 5.698567 4.235572 4.859495 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712254 11.615450 11.772742 11.661762 11 C 7.299923 5.586508 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863692 18 C 7.142335 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486931 6.657553 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846900 7.108282 6.396278 6.319814 26 C 4.708113 10.931160 8.470073 7.353274 7.243699 27 C 6.089553 12.109500 9.480972 8.694654 8.577715 28 C 6.799368 12.318271 9.330437 9.185359 9.085956 29 C 6.343520 11.372446 8.115910 8.444487 8.373998 30 C 5.031517 10.112648 6.916197 7.057578 7.002855 31 C 8.226835 13.630181 10.573413 10.612740 10.506258 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048124 5.638170 2.759277 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032444 35 H 8.132353 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725529 5.255364 5.120912 38 H 4.417922 10.968168 8.861058 7.200733 7.077781 39 H 6.775663 12.967282 10.509125 9.480374 9.347528 40 H 7.177183 11.725278 8.239664 9.071439 9.014643 41 H 4.982831 9.439234 5.971157 6.622274 6.600862 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905433 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541070 3.907106 3.596371 5.630287 12.992330 17 C 5.261972 4.540398 4.593924 6.680195 13.790670 18 C 5.973851 4.775007 5.096957 6.927516 13.765745 19 C 5.932626 4.297655 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334420 10.550885 9.484363 3.731348 4.842387 27 C 12.654091 11.772829 10.752144 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216899 10.946390 10.140494 4.228175 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845253 31 C 14.472379 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338795 4.246765 3.703478 5.833052 13.225164 35 H 6.816831 5.677020 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224717 8.924781 7.692356 3.348816 7.729698 38 H 11.179941 10.610681 9.459451 4.089914 5.640754 39 H 13.449857 12.676778 11.608879 5.838484 3.496053 40 H 12.714386 11.289547 10.589806 4.864372 3.502419 41 H 10.255153 8.880051 8.148462 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578457 2.583334 3.656007 23 C 8.879312 7.212602 5.659011 4.772695 5.908833 24 C 9.078191 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552231 10.035724 8.145400 7.335105 8.309306 27 C 12.818403 11.359413 9.380820 8.594377 9.504694 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122956 10.994112 8.713236 7.960495 8.632863 30 C 10.779403 9.622679 7.370877 6.585089 7.301248 31 C 14.462023 13.213012 11.014151 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834807 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872477 38 H 11.524387 9.870859 8.192032 7.386676 8.451984 39 H 13.684391 12.143346 10.262619 9.484603 10.438846 40 H 12.512084 11.533152 9.161714 8.448411 8.997731 41 H 10.076997 9.081136 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713438 8.313149 7.841730 6.714585 24 C 6.613577 7.707736 8.078406 7.443875 6.350731 25 C 7.919940 8.925706 9.174691 8.480108 7.460695 26 C 9.050931 10.091709 10.432516 9.805114 8.779321 27 C 10.277071 11.255670 11.504875 10.834530 9.862491 28 C 10.513566 11.392120 11.470909 10.709928 9.815242 29 C 9.562311 10.378023 10.343712 9.514396 8.658689 30 C 8.234581 9.107474 9.142517 8.330757 7.408471 31 C 11.875214 12.706055 12.722807 11.943089 11.099224 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854195 7.743556 38 H 9.098329 10.206110 10.684429 10.143419 9.078603 39 H 11.160895 12.163122 12.472089 11.843000 10.861077 40 H 9.972182 10.691169 10.516782 9.626187 8.858105 41 H 7.563352 8.369374 8.292375 7.409981 6.523693 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922679 10.077830 11.421354 33 H 4.681783 5.301905 6.654018 7.250965 8.699102 34 H 3.901881 4.645472 6.324644 6.650966 8.023767 35 H 6.056905 7.134459 9.251451 8.982966 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939013 7.130777 43 H 2.765979 3.475565 5.226295 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027055 11.697839 33 H 9.559101 10.911669 11.471530 10.771609 9.400145 34 H 9.041984 10.324270 10.700810 9.861381 8.512468 35 H 11.271534 12.297724 12.209845 11.065961 9.919759 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342168 9.491176 9.599412 8.570643 7.283317 43 H 7.720262 8.969599 9.325624 8.504978 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869526 0.000000 35 H 13.418119 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078662 10.179991 38 H 4.588495 12.564346 9.291089 8.960875 11.552648 39 H 2.677953 14.697664 11.630447 11.140923 13.266494 40 H 2.681273 13.366625 11.397668 10.371539 11.180641 41 H 4.606704 10.950689 8.969343 7.953783 9.056043 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805171 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518664 10.425857 8.902710 43 H 3.318123 6.060726 7.688029 9.794595 9.031559 41 42 43 41 H 0.000000 42 H 6.540109 0.000000 43 H 6.661156 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283149603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2351. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000167 -0.000000050 -0.000000115 2 9 -0.000000489 0.000000209 0.000000236 3 9 -0.000000304 0.000000138 0.000000064 4 8 -0.000000113 0.000000122 -0.000000144 5 1 -0.000000101 0.000000083 -0.000000060 6 7 -0.000000459 0.000000389 -0.000000356 7 7 -0.000000416 0.000000353 -0.000000226 8 7 -0.000000328 0.000000271 -0.000000239 9 7 0.000000158 -0.000000121 0.000000049 10 7 0.000000768 -0.000000575 0.000000289 11 6 -0.000000477 0.000000415 -0.000000294 12 6 -0.000000260 0.000000330 -0.000000356 13 6 -0.000000185 0.000000202 -0.000000214 14 6 -0.000000151 0.000000110 -0.000000045 15 6 -0.000000285 0.000000182 0.000000036 16 6 -0.000000353 0.000000168 0.000000066 17 6 -0.000000456 0.000000156 0.000000174 18 6 -0.000000511 0.000000156 0.000000262 19 6 -0.000000425 0.000000184 0.000000245 20 6 -0.000000340 0.000000143 0.000000113 21 6 -0.000000050 0.000000023 -0.000000002 22 6 0.000000091 -0.000000019 -0.000000051 23 6 0.000000307 -0.000000145 -0.000000077 24 6 0.000000292 -0.000000158 -0.000000014 25 6 0.000000401 -0.000000266 0.000000076 26 6 0.000000528 -0.000000316 0.000000041 27 6 0.000000635 -0.000000399 0.000000095 28 6 0.000000592 -0.000000425 0.000000178 29 6 0.000000446 -0.000000362 0.000000212 30 6 0.000000353 -0.000000279 0.000000163 31 6 0.000000691 -0.000000508 0.000000235 32 1 -0.000000599 0.000000478 -0.000000293 33 1 -0.000000215 0.000000290 -0.000000376 34 1 -0.000000293 0.000000158 0.000000026 35 1 -0.000000590 0.000000196 0.000000350 36 1 -0.000000078 0.000000028 0.000000030 37 1 0.000000397 -0.000000190 -0.000000104 38 1 0.000000569 -0.000000315 -0.000000030 39 1 0.000000734 -0.000000451 0.000000070 40 1 0.000000423 -0.000000375 0.000000282 41 1 0.000000251 -0.000000227 0.000000175 42 1 -0.000000215 0.000000210 -0.000000173 43 1 -0.000000107 0.000000186 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 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 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 18 19 21 67 Trust test= 0.00D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00361 0.00490 0.00581 0.00957 Eigenvalues --- 0.01212 0.01470 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01817 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02220 Eigenvalues --- 0.02246 0.02267 0.02329 0.02419 0.02435 Eigenvalues --- 0.02519 0.03608 0.04585 0.04887 0.05482 Eigenvalues --- 0.06012 0.06283 0.06330 0.07297 0.07660 Eigenvalues --- 0.07961 0.08082 0.09514 0.12832 0.13227 Eigenvalues --- 0.15359 0.15629 0.15727 0.15975 0.15988 Eigenvalues --- 0.16002 0.16004 0.16011 0.16075 0.16141 Eigenvalues --- 0.16360 0.17240 0.19248 0.20079 0.21982 Eigenvalues --- 0.22840 0.22854 0.23023 0.23604 0.23789 Eigenvalues --- 0.23963 0.24380 0.24605 0.24801 0.24972 Eigenvalues --- 0.25010 0.25091 0.25552 0.25677 0.25801 Eigenvalues --- 0.26324 0.27911 0.31267 0.32802 0.33842 Eigenvalues --- 0.34221 0.34629 0.34999 0.35057 0.35315 Eigenvalues --- 0.35384 0.35397 0.35487 0.35586 0.35715 Eigenvalues --- 0.35901 0.35980 0.36383 0.36928 0.38577 Eigenvalues --- 0.39466 0.39620 0.40625 0.41489 0.41936 Eigenvalues --- 0.42842 0.43137 0.44214 0.44448 0.45081 Eigenvalues --- 0.45318 0.45960 0.46109 0.46471 0.48371 Eigenvalues --- 0.48473 0.49576 0.50616 0.50968 0.51195 Eigenvalues --- 0.52241 0.53117 0.53908 0.54605 0.55192 Eigenvalues --- 0.58911 0.64965 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.13233222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.04893954D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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-3.13388 D63 -3.11905 0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08222 0.00000 0.00000 0.00006 0.00006 -3.08217 D80 0.05907 0.00000 0.00000 0.00006 0.00006 0.05913 D81 0.06998 0.00000 0.00000 0.00006 0.00006 0.07004 D82 -3.07191 0.00000 0.00000 0.00006 0.00006 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.178450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177170 5.322857 7.730768 2 9 0 -0.341227 7.440022 1.383428 3 9 0 2.915623 10.185426 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734680 5.741373 4.992847 6 7 0 5.232847 6.059821 1.634854 7 7 0 4.966880 8.136988 2.516461 8 7 0 4.760960 7.180740 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068937 9.176325 15.990336 11 6 0 5.244872 7.411621 1.444665 12 6 0 4.921526 5.954216 2.915366 13 6 0 4.395558 7.545134 4.819535 14 6 0 2.882907 7.327504 5.122017 15 6 0 1.989006 8.115135 4.089764 16 6 0 1.184002 7.418088 3.178641 17 6 0 0.434395 8.130211 2.248608 18 6 0 0.408392 9.530907 2.237430 19 6 0 1.238087 10.186556 3.120790 20 6 0 2.025777 9.511052 4.009956 21 6 0 2.528753 7.836984 6.469165 22 6 0 2.184882 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373387 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079003 6.425113 12.174346 27 6 0 0.735760 6.900971 13.432921 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760027 9.173034 12.568958 30 6 0 1.102818 8.687298 11.314406 31 6 0 0.218823 8.776015 14.936417 32 1 0 5.470381 7.872760 0.493103 33 1 0 4.800217 5.041084 3.478767 34 1 0 1.170411 6.336594 3.133237 35 1 0 -0.299861 10.041798 1.588197 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205158 5.356371 12.040304 39 1 0 0.594312 6.212620 14.258592 40 1 0 0.635059 10.238377 12.727917 41 1 0 1.248071 9.369634 10.485575 42 1 0 4.649539 8.594082 4.953664 43 1 0 4.966916 6.935399 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747910 5.698569 4.235572 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724255 8 N 5.320802 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712261 11.615454 11.772741 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578369 5.678998 5.051496 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400983 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112432 4.933777 4.880474 25 C 4.013218 9.846909 7.108283 6.396277 6.319815 26 C 4.708112 10.931194 8.470071 7.353274 7.243710 27 C 6.089552 12.109531 9.480970 8.694655 8.577724 28 C 6.799367 12.318279 9.330440 9.185359 9.085956 29 C 6.343519 11.372430 8.115916 8.444486 8.373989 30 C 5.031517 10.112630 6.916204 7.057577 7.002845 31 C 8.226834 13.630188 10.573417 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003927 6.048124 5.638171 2.759276 3.490037 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968222 8.861051 7.200733 7.077801 39 H 6.775662 12.967328 10.509121 9.480374 9.347542 40 H 7.177182 11.725245 8.239674 9.071438 9.014628 41 H 4.982830 9.439192 5.971168 6.622272 6.600843 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689533 12.123731 16 C 4.541070 3.907105 3.596370 5.630290 12.992335 17 C 5.261972 4.540398 4.593924 6.680200 13.790677 18 C 5.973851 4.775006 5.096956 6.927521 13.765754 19 C 5.932626 4.297655 4.643828 6.191730 12.975133 20 C 5.276116 3.573328 3.634121 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334405 10.550870 9.484346 3.731346 4.842387 27 C 12.654078 11.772817 10.752130 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216908 10.946401 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788627 2.840130 4.845253 31 C 14.472378 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048069 34 H 4.338795 4.246765 3.703478 5.833055 13.225167 35 H 6.816830 5.677019 6.109494 7.846723 14.429968 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224712 8.924778 7.692352 3.348815 7.729695 38 H 11.179915 10.610654 9.459421 4.089910 5.640755 39 H 13.449836 12.676758 11.608857 5.838482 3.496052 40 H 12.714402 11.289569 10.589826 4.864374 3.502419 41 H 10.255172 8.880076 8.148486 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659006 4.772694 5.908837 24 C 9.078188 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063230 7.018711 6.190330 7.090912 26 C 11.552217 10.035707 8.145381 7.335102 8.309317 27 C 12.818390 11.359398 9.380804 8.594375 9.504704 28 C 13.087448 11.803321 9.640251 8.875935 9.654964 29 C 12.122966 10.994121 8.713249 7.960498 8.632860 30 C 10.779414 9.622689 7.370891 6.585092 7.301244 31 C 14.462023 13.213009 11.014149 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930061 6.572363 5.720983 6.872481 38 H 11.524361 9.870830 8.191998 7.386670 8.451999 39 H 13.684372 12.143324 10.262595 9.484600 10.438860 40 H 12.512103 11.533169 9.161737 8.448415 8.997723 41 H 10.077018 9.081157 6.733460 5.967474 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514918 4.320933 23 C 6.514690 7.713446 8.313157 7.841736 6.714588 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919946 8.925714 9.174700 8.480114 7.460699 26 C 9.050951 10.091736 10.432543 9.805133 8.779331 27 C 10.277090 11.255696 11.504900 10.834548 9.862501 28 C 10.513571 11.392127 11.470917 10.709936 9.815247 29 C 9.562303 10.378012 10.343702 9.514391 8.658689 30 C 8.234571 9.107460 9.142505 8.330751 7.408469 31 C 11.875219 12.706062 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375345 8.579324 9.256440 8.854201 7.743560 38 H 9.098361 10.206153 10.684470 10.143446 9.078616 39 H 11.160922 12.163159 12.472125 11.843025 10.861090 40 H 9.972163 10.691143 10.516758 9.626174 8.858100 41 H 7.563327 8.369340 8.292344 7.409961 6.523685 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681782 5.301902 6.654012 7.250960 8.699097 34 H 3.901881 4.645475 6.324650 6.650971 8.023772 35 H 6.056907 7.134464 9.251460 8.982975 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563093 13.813033 14.034329 13.027065 11.697850 33 H 9.559083 10.911653 11.471525 10.771616 9.400153 34 H 9.042004 10.324288 10.700813 9.861370 8.512456 35 H 11.271567 12.297755 12.209856 11.065949 9.919744 36 H 6.274997 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342146 9.491158 9.599411 8.570659 7.283334 43 H 7.720232 8.969574 9.325619 8.504993 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090134 5.274453 3.869526 0.000000 35 H 13.418130 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267143 7.078668 10.180000 38 H 4.588496 12.564322 9.291059 8.960908 11.552698 39 H 2.677953 14.697646 11.630424 11.140950 13.266539 40 H 2.681273 13.366644 11.397683 10.371519 11.180612 41 H 4.606705 10.950709 8.969362 7.953756 9.056006 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117530 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518627 10.425829 8.902740 43 H 3.318124 6.060719 7.687979 9.794558 9.031589 41 42 43 41 H 0.000000 42 H 6.540146 0.000000 43 H 6.661195 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282203715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2442 2287. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2461 2027. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000153 -0.000000049 -0.000000096 2 9 -0.000000506 0.000000189 0.000000213 3 9 -0.000000291 0.000000141 0.000000072 4 8 -0.000000090 0.000000123 -0.000000138 5 1 -0.000000113 0.000000086 -0.000000057 6 7 -0.000000408 0.000000418 -0.000000359 7 7 -0.000000414 0.000000363 -0.000000240 8 7 -0.000000291 0.000000290 -0.000000272 9 7 0.000000158 -0.000000100 0.000000048 10 7 0.000000772 -0.000000574 0.000000285 11 6 -0.000000513 0.000000401 -0.000000284 12 6 -0.000000310 0.000000307 -0.000000351 13 6 -0.000000210 0.000000198 -0.000000210 14 6 -0.000000139 0.000000132 -0.000000131 15 6 -0.000000269 0.000000105 0.000000064 16 6 -0.000000314 0.000000151 0.000000097 17 6 -0.000000452 0.000000197 0.000000187 18 6 -0.000000496 0.000000207 0.000000277 19 6 -0.000000483 0.000000162 0.000000189 20 6 -0.000000337 0.000000159 0.000000129 21 6 -0.000000053 0.000000066 -0.000000052 22 6 0.000000066 -0.000000067 0.000000009 23 6 0.000000314 -0.000000130 -0.000000081 24 6 0.000000303 -0.000000222 0.000000032 25 6 0.000000383 -0.000000266 0.000000056 26 6 0.000000538 -0.000000326 0.000000009 27 6 0.000000617 -0.000000451 0.000000081 28 6 0.000000589 -0.000000428 0.000000179 29 6 0.000000475 -0.000000328 0.000000188 30 6 0.000000370 -0.000000293 0.000000143 31 6 0.000000677 -0.000000487 0.000000295 32 1 -0.000000602 0.000000470 -0.000000279 33 1 -0.000000213 0.000000286 -0.000000376 34 1 -0.000000300 0.000000161 0.000000024 35 1 -0.000000578 0.000000179 0.000000366 36 1 -0.000000084 0.000000049 0.000000045 37 1 0.000000407 -0.000000164 -0.000000128 38 1 0.000000544 -0.000000298 -0.000000025 39 1 0.000000721 -0.000000458 0.000000078 40 1 0.000000433 -0.000000360 0.000000288 41 1 0.000000265 -0.000000223 0.000000186 42 1 -0.000000221 0.000000200 -0.000000176 43 1 -0.000000095 0.000000181 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 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 0.000000014 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 18 19 21 68 DE= 9.09D-12 DEPred=-5.18D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00374 0.00482 0.00576 0.00957 Eigenvalues --- 0.01213 0.01470 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01817 0.01947 0.01980 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02220 Eigenvalues --- 0.02245 0.02263 0.02330 0.02419 0.02435 Eigenvalues --- 0.02516 0.03609 0.04587 0.04882 0.05460 Eigenvalues --- 0.05826 0.06285 0.06328 0.07207 0.07651 Eigenvalues --- 0.07962 0.08066 0.09508 0.12831 0.13229 Eigenvalues --- 0.15365 0.15623 0.15723 0.15975 0.15988 Eigenvalues --- 0.16002 0.16004 0.16011 0.16071 0.16141 Eigenvalues --- 0.16363 0.17245 0.19222 0.20082 0.21981 Eigenvalues --- 0.22835 0.22846 0.23023 0.23604 0.23789 Eigenvalues --- 0.23961 0.24379 0.24608 0.24803 0.24972 Eigenvalues --- 0.25009 0.25083 0.25552 0.25685 0.25802 Eigenvalues --- 0.26324 0.27912 0.31271 0.32805 0.33847 Eigenvalues --- 0.34220 0.34636 0.34998 0.35057 0.35316 Eigenvalues --- 0.35384 0.35396 0.35488 0.35586 0.35716 Eigenvalues --- 0.35902 0.35981 0.36390 0.36932 0.38569 Eigenvalues --- 0.39472 0.39620 0.40623 0.41495 0.41936 Eigenvalues --- 0.42837 0.43138 0.44215 0.44449 0.45083 Eigenvalues --- 0.45310 0.45959 0.46109 0.46466 0.48368 Eigenvalues --- 0.48470 0.49586 0.50620 0.50964 0.51198 Eigenvalues --- 0.52243 0.53119 0.53896 0.54592 0.55179 Eigenvalues --- 0.58912 0.64962 1.25675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.33129474D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23553636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00006 -0.00006 -3.08223 D80 0.05913 -0.00000 0.00000 -0.00006 -0.00006 0.05907 D81 0.07004 -0.00000 0.00000 -0.00007 -0.00007 0.06997 D82 -3.07185 -0.00000 0.00000 -0.00007 -0.00007 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.653454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322856 7.730772 2 9 0 -0.341232 7.439989 1.383437 3 9 0 2.915603 10.185427 4.810310 4 8 0 2.685871 5.923680 5.016330 5 1 0 1.734700 5.741364 4.992851 6 7 0 5.232855 6.059840 1.634851 7 7 0 4.966873 8.137006 2.516456 8 7 0 4.760963 7.180756 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176331 15.990333 11 6 0 5.244868 7.411639 1.444660 12 6 0 4.921538 5.954233 2.915363 13 6 0 4.395561 7.545148 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115127 4.089766 16 6 0 1.184002 7.418071 3.178646 17 6 0 0.434386 8.130186 2.248615 18 6 0 0.408370 9.530882 2.237435 19 6 0 1.238062 10.186540 3.120792 20 6 0 2.025760 9.511044 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078931 6.425108 12.174329 27 6 0 0.735687 6.900968 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760097 9.173041 12.568972 30 6 0 1.102888 8.687304 11.314421 31 6 0 0.218822 8.776020 14.936415 32 1 0 5.470371 7.872780 0.493097 33 1 0 4.800239 5.041100 3.478765 34 1 0 1.170421 6.336577 3.133243 35 1 0 -0.299890 10.041765 1.588203 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205024 5.356361 12.040274 39 1 0 0.594183 6.212613 14.258562 40 1 0 0.635184 10.238389 12.727944 41 1 0 1.248194 9.369643 10.485602 42 1 0 4.649533 8.594099 4.953659 43 1 0 4.966927 6.935419 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859494 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320807 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615450 11.772742 11.661763 11 C 7.299924 5.586507 4.944388 4.638892 5.263151 12 C 5.578374 5.678997 5.051494 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486931 6.657553 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846900 7.108282 6.396278 6.319814 26 C 4.708113 10.931157 8.470074 7.353274 7.243698 27 C 6.089553 12.109498 9.480972 8.694654 8.577715 28 C 6.799368 12.318271 9.330437 9.185359 9.085957 29 C 6.343520 11.372449 8.115909 8.444487 8.374000 30 C 5.031517 10.112652 6.916197 7.057578 7.002856 31 C 8.226835 13.630181 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657921 6.224625 33 H 5.003933 6.048122 5.638170 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132353 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120912 38 H 4.417922 10.968163 8.861058 7.200733 7.077780 39 H 6.775663 12.967277 10.509125 9.480374 9.347526 40 H 7.177183 11.725283 8.239663 9.071439 9.014645 41 H 4.982831 9.439240 5.971156 6.622274 6.600865 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905433 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907106 3.596370 5.630287 12.992331 17 C 5.261971 4.540399 4.593924 6.680196 13.790670 18 C 5.973851 4.775007 5.096956 6.927516 13.765745 19 C 5.932625 4.297656 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028267 6.846634 2.313014 7.792827 24 C 8.913051 8.074827 7.030641 1.348712 6.881004 25 C 10.336081 9.381714 8.394093 2.446095 5.404887 26 C 11.334422 10.550886 9.484365 3.731348 4.842388 27 C 12.654093 11.772831 10.752146 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946388 10.140493 4.228175 3.520372 30 C 10.846856 9.624833 8.788614 2.840127 4.845253 31 C 14.472379 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816830 5.677020 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224717 8.924781 7.692356 3.348816 7.729699 38 H 11.179944 10.610684 9.459455 4.089914 5.640754 39 H 13.449859 12.676780 11.608882 5.838484 3.496053 40 H 12.714384 11.289545 10.589804 4.864371 3.502419 41 H 10.255151 8.880048 8.148459 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578457 2.583334 3.656007 23 C 8.879312 7.212603 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552233 10.035726 8.145402 7.335105 8.309306 27 C 12.818404 11.359414 9.380821 8.594378 9.504694 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122955 10.994111 8.713235 7.960495 8.632864 30 C 10.779402 9.622678 7.370875 6.585089 7.301249 31 C 14.462023 13.213012 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930066 6.572367 5.720983 6.872477 38 H 11.524390 9.870863 8.192035 7.386677 8.451982 39 H 13.684393 12.143348 10.262622 9.484603 10.438845 40 H 12.512082 11.533150 9.161711 8.448410 8.997732 41 H 10.076995 9.081134 6.733428 5.967468 6.559675 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713438 8.313148 7.841730 6.714585 24 C 6.613577 7.707736 8.078406 7.443875 6.350731 25 C 7.919940 8.925706 9.174691 8.480107 7.460695 26 C 9.050929 10.091706 10.432514 9.805112 8.779321 27 C 10.277070 11.255668 11.504872 10.834528 9.862490 28 C 10.513566 11.392120 11.470909 10.709928 9.815242 29 C 9.562313 10.378026 10.343714 9.514397 8.658690 30 C 8.234583 9.107476 9.142519 8.330759 7.408471 31 C 11.875214 12.706055 12.722807 11.943089 11.099224 32 H 5.078572 5.339405 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854195 7.743556 38 H 9.098326 10.206106 10.684425 10.143416 9.078602 39 H 11.160893 12.163118 12.472085 11.842997 10.861076 40 H 9.972185 10.691173 10.516786 9.626189 8.858106 41 H 7.563356 8.369379 8.292380 7.409984 6.523695 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077831 11.421355 33 H 4.681783 5.301905 6.654018 7.250966 8.699103 34 H 3.901881 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251450 8.982966 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475565 5.226296 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813046 14.034329 13.027053 11.697838 33 H 9.559103 10.911671 11.471530 10.771608 9.400144 34 H 9.041982 10.324269 10.700810 9.861383 8.512470 35 H 11.271531 12.297721 12.209845 11.065963 9.919761 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491178 9.599412 8.570641 7.283315 43 H 7.720265 8.969602 9.325623 8.504975 7.178281 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869524 0.000000 35 H 13.418119 6.260964 7.388652 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761942 7.267148 7.078662 10.179991 38 H 4.588495 12.564349 9.291093 8.960872 11.552644 39 H 2.677953 14.697666 11.630450 11.140921 13.266490 40 H 2.681273 13.366623 11.397666 10.371542 11.180646 41 H 4.606705 10.950687 8.969340 7.953787 9.056049 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340397 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518668 10.425860 8.902707 43 H 3.318123 6.060727 7.688035 9.794599 9.031555 41 42 43 41 H 0.000000 42 H 6.540105 0.000000 43 H 6.661151 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283052395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000054 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000181 -0.000000048 -0.000000142 2 9 -0.000000485 0.000000215 0.000000243 3 9 -0.000000322 0.000000129 0.000000056 4 8 -0.000000133 0.000000117 -0.000000158 5 1 -0.000000085 0.000000090 -0.000000057 6 7 -0.000000514 0.000000377 -0.000000363 7 7 -0.000000402 0.000000355 -0.000000222 8 7 -0.000000367 0.000000264 -0.000000244 9 7 0.000000162 -0.000000135 0.000000035 10 7 0.000000766 -0.000000574 0.000000294 11 6 -0.000000453 0.000000424 -0.000000283 12 6 -0.000000200 0.000000328 -0.000000337 13 6 -0.000000180 0.000000213 -0.000000216 14 6 -0.000000144 0.000000061 -0.000000005 15 6 -0.000000296 0.000000230 0.000000032 16 6 -0.000000381 0.000000161 0.000000045 17 6 -0.000000458 0.000000114 0.000000166 18 6 -0.000000519 0.000000146 0.000000248 19 6 -0.000000387 0.000000193 0.000000290 20 6 -0.000000322 0.000000164 0.000000108 21 6 -0.000000057 0.000000019 0.000000026 22 6 0.000000094 0.000000002 -0.000000057 23 6 0.000000301 -0.000000136 -0.000000065 24 6 0.000000283 -0.000000132 -0.000000029 25 6 0.000000412 -0.000000258 0.000000077 26 6 0.000000523 -0.000000308 0.000000045 27 6 0.000000641 -0.000000372 0.000000104 28 6 0.000000595 -0.000000419 0.000000172 29 6 0.000000435 -0.000000384 0.000000220 30 6 0.000000348 -0.000000278 0.000000174 31 6 0.000000698 -0.000000518 0.000000208 32 1 -0.000000601 0.000000480 -0.000000298 33 1 -0.000000215 0.000000292 -0.000000378 34 1 -0.000000290 0.000000158 0.000000029 35 1 -0.000000604 0.000000204 0.000000339 36 1 -0.000000074 0.000000021 0.000000026 37 1 0.000000393 -0.000000205 -0.000000090 38 1 0.000000579 -0.000000327 -0.000000035 39 1 0.000000738 -0.000000450 0.000000067 40 1 0.000000420 -0.000000384 0.000000279 41 1 0.000000245 -0.000000232 0.000000175 42 1 -0.000000210 0.000000216 -0.000000171 43 1 -0.000000115 0.000000186 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 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 0.000000021 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 18 19 21 69 DE= -2.73D-12 DEPred=-6.65D-12 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00355 0.00494 0.00583 0.00957 Eigenvalues --- 0.01213 0.01470 0.01472 0.01614 0.01736 Eigenvalues --- 0.01773 0.01818 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02246 0.02272 0.02329 0.02419 0.02435 Eigenvalues --- 0.02521 0.03610 0.04584 0.04891 0.05488 Eigenvalues --- 0.06094 0.06281 0.06338 0.07337 0.07665 Eigenvalues --- 0.07961 0.08093 0.09517 0.12832 0.13220 Eigenvalues --- 0.15357 0.15631 0.15726 0.15975 0.15987 Eigenvalues --- 0.16002 0.16004 0.16011 0.16072 0.16140 Eigenvalues --- 0.16358 0.17249 0.19259 0.20062 0.21981 Eigenvalues --- 0.22840 0.22855 0.23024 0.23603 0.23787 Eigenvalues --- 0.23962 0.24381 0.24609 0.24797 0.24970 Eigenvalues --- 0.25008 0.25092 0.25548 0.25684 0.25802 Eigenvalues --- 0.26331 0.27908 0.31264 0.32794 0.33834 Eigenvalues --- 0.34215 0.34628 0.34996 0.35058 0.35315 Eigenvalues --- 0.35384 0.35396 0.35487 0.35586 0.35716 Eigenvalues --- 0.35901 0.35978 0.36375 0.36928 0.38573 Eigenvalues --- 0.39476 0.39615 0.40619 0.41495 0.41936 Eigenvalues --- 0.42829 0.43145 0.44210 0.44450 0.45083 Eigenvalues --- 0.45323 0.45965 0.46109 0.46478 0.48366 Eigenvalues --- 0.48472 0.49575 0.50620 0.50967 0.51178 Eigenvalues --- 0.52239 0.53120 0.53860 0.54595 0.55166 Eigenvalues --- 0.58914 0.64971 1.25671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.07277966D-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: 0.39487 0.60513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -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 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.008962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322857 7.730770 2 9 0 -0.341230 7.440009 1.383432 3 9 0 2.915616 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016327 5 1 0 1.734688 5.741369 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395559 7.545140 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434391 8.130201 2.248611 18 6 0 0.408383 9.530897 2.237433 19 6 0 1.238077 10.186550 3.120791 20 6 0 2.025770 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078975 6.425111 12.174339 27 6 0 0.735731 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760054 9.173036 12.568963 30 6 0 1.102846 8.687300 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872767 0.493100 33 1 0 4.800226 5.041090 3.478767 34 1 0 1.170415 6.336587 3.133240 35 1 0 -0.299873 10.041785 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602992 9.983522 38 1 0 1.205105 5.356367 12.040292 39 1 0 0.594261 6.212617 14.258580 40 1 0 0.635108 10.238382 12.727928 41 1 0 1.248119 9.369638 10.485586 42 1 0 4.649536 8.594089 4.953661 43 1 0 4.966921 6.935407 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931179 8.470072 7.353274 7.243705 27 C 6.089553 12.109517 9.480971 8.694654 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372437 8.115914 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226835 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968198 8.861054 7.200733 7.077792 39 H 6.775662 12.967307 10.509123 9.480374 9.347535 40 H 7.177183 11.725259 8.239670 9.071439 9.014635 41 H 4.982830 9.439211 5.971163 6.622273 6.600851 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630288 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775006 5.096957 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191728 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484354 3.731347 4.842387 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140500 4.228176 3.520372 30 C 10.846862 9.624841 8.788622 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348815 7.729696 38 H 11.179926 10.610666 9.459435 4.089912 5.640755 39 H 13.449845 12.676767 11.608867 5.838483 3.496053 40 H 12.714395 11.289560 10.589818 4.864373 3.502419 41 H 10.255164 8.880065 8.148476 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145389 7.335103 8.309312 27 C 12.818396 11.359404 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713243 7.960497 8.632861 30 C 10.779409 9.622684 7.370885 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524373 9.870843 8.192013 7.386673 8.451992 39 H 13.684380 12.143333 10.262606 9.484601 10.438854 40 H 12.512095 11.533162 9.161727 8.448413 8.997727 41 H 10.077009 9.081148 6.733448 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050942 10.091724 10.432531 9.805125 8.779327 27 C 10.277081 11.255684 11.504889 10.834540 9.862497 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378017 10.343707 9.514393 8.658689 30 C 8.234575 9.107466 9.142510 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579321 9.256436 8.854198 7.743558 38 H 9.098347 10.206134 10.684452 10.143434 9.078610 39 H 11.160910 12.163142 12.472109 11.843014 10.861084 40 H 9.972171 10.691154 10.516769 9.626180 8.858102 41 H 7.563338 8.369355 8.292358 7.409970 6.523689 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134462 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723820 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813038 14.034329 13.027061 11.697845 33 H 9.559090 10.911660 11.471527 10.771613 9.400150 34 H 9.041995 10.324280 10.700812 9.861375 8.512461 35 H 11.271552 12.297741 12.209851 11.065954 9.919750 36 H 6.274999 7.346105 7.333727 6.231868 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342156 9.491167 9.599411 8.570652 7.283327 43 H 7.720245 8.969585 9.325621 8.504986 7.178294 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078665 10.179996 38 H 4.588495 12.564332 9.291072 8.960893 11.552676 39 H 2.677953 14.697654 11.630434 11.140938 13.266519 40 H 2.681273 13.366636 11.397676 10.371527 11.180625 41 H 4.606705 10.950701 8.969353 7.953768 9.056022 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518643 10.425841 8.902727 43 H 3.318123 6.060722 7.688001 9.794574 9.031576 41 42 43 41 H 0.000000 42 H 6.540130 0.000000 43 H 6.661178 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282525172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1724 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2701 2483. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000166 -0.000000054 -0.000000122 2 9 -0.000000495 0.000000201 0.000000229 3 9 -0.000000241 0.000000185 0.000000115 4 8 -0.000000098 0.000000142 -0.000000135 5 1 -0.000000118 0.000000074 -0.000000060 6 7 -0.000000421 0.000000418 -0.000000384 7 7 -0.000000426 0.000000326 -0.000000225 8 7 -0.000000302 0.000000309 -0.000000249 9 7 0.000000168 -0.000000091 0.000000020 10 7 0.000000772 -0.000000575 0.000000285 11 6 -0.000000492 0.000000404 -0.000000291 12 6 -0.000000298 0.000000331 -0.000000339 13 6 -0.000000210 0.000000193 -0.000000214 14 6 -0.000000137 0.000000157 -0.000000110 15 6 -0.000000286 0.000000069 0.000000047 16 6 -0.000000324 0.000000176 0.000000092 17 6 -0.000000430 0.000000249 0.000000198 18 6 -0.000000491 0.000000188 0.000000292 19 6 -0.000000518 0.000000120 0.000000144 20 6 -0.000000393 0.000000120 0.000000083 21 6 -0.000000044 0.000000030 -0.000000047 22 6 0.000000074 -0.000000034 -0.000000004 23 6 0.000000310 -0.000000165 -0.000000072 24 6 0.000000292 -0.000000180 0.000000005 25 6 0.000000392 -0.000000261 0.000000079 26 6 0.000000526 -0.000000328 0.000000034 27 6 0.000000622 -0.000000418 0.000000093 28 6 0.000000587 -0.000000425 0.000000195 29 6 0.000000461 -0.000000345 0.000000211 30 6 0.000000368 -0.000000277 0.000000143 31 6 0.000000684 -0.000000500 0.000000257 32 1 -0.000000600 0.000000472 -0.000000284 33 1 -0.000000215 0.000000277 -0.000000372 34 1 -0.000000297 0.000000171 0.000000025 35 1 -0.000000561 0.000000169 0.000000381 36 1 -0.000000082 0.000000039 0.000000042 37 1 0.000000399 -0.000000191 -0.000000105 38 1 0.000000553 -0.000000314 -0.000000032 39 1 0.000000723 -0.000000456 0.000000073 40 1 0.000000432 -0.000000364 0.000000285 41 1 0.000000262 -0.000000224 0.000000178 42 1 -0.000000216 0.000000200 -0.000000173 43 1 -0.000000095 0.000000182 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000014 Search for a local minimum. Step number 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 18 19 21 70 DE= -2.00D-11 DEPred=-1.01D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00369 0.00482 0.00577 0.00957 Eigenvalues --- 0.01213 0.01470 0.01471 0.01614 0.01736 Eigenvalues --- 0.01773 0.01818 0.01947 0.01980 0.02011 Eigenvalues --- 0.02018 0.02040 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02220 Eigenvalues --- 0.02245 0.02263 0.02330 0.02419 0.02435 Eigenvalues --- 0.02516 0.03611 0.04587 0.04884 0.05461 Eigenvalues --- 0.05821 0.06282 0.06321 0.07211 0.07654 Eigenvalues --- 0.07962 0.08062 0.09510 0.12831 0.13219 Eigenvalues --- 0.15362 0.15625 0.15719 0.15975 0.15987 Eigenvalues --- 0.16002 0.16004 0.16011 0.16073 0.16140 Eigenvalues --- 0.16361 0.17252 0.19228 0.20056 0.21979 Eigenvalues --- 0.22832 0.22841 0.23024 0.23602 0.23786 Eigenvalues --- 0.23960 0.24378 0.24611 0.24801 0.24970 Eigenvalues --- 0.25007 0.25078 0.25548 0.25693 0.25803 Eigenvalues --- 0.26337 0.27912 0.31266 0.32805 0.33839 Eigenvalues --- 0.34211 0.34634 0.34997 0.35056 0.35316 Eigenvalues --- 0.35384 0.35395 0.35488 0.35586 0.35716 Eigenvalues --- 0.35901 0.35979 0.36382 0.36935 0.38566 Eigenvalues --- 0.39477 0.39622 0.40620 0.41495 0.41936 Eigenvalues --- 0.42826 0.43123 0.44212 0.44455 0.45086 Eigenvalues --- 0.45313 0.45956 0.46108 0.46468 0.48370 Eigenvalues --- 0.48471 0.49604 0.50634 0.50959 0.51187 Eigenvalues --- 0.52242 0.53121 0.53840 0.54584 0.55156 Eigenvalues --- 0.58917 0.64948 1.25668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.19084091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19242721D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08219 -0.00000 0.00000 -0.00004 -0.00004 -3.08223 D80 0.05910 -0.00000 0.00000 -0.00004 -0.00004 0.05907 D81 0.07001 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.368700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322856 7.730772 2 9 0 -0.341232 7.439989 1.383438 3 9 0 2.915604 10.185427 4.810310 4 8 0 2.685871 5.923680 5.016330 5 1 0 1.734700 5.741364 4.992851 6 7 0 5.232855 6.059840 1.634850 7 7 0 4.966873 8.137005 2.516455 8 7 0 4.760964 7.180756 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068937 9.176332 15.990333 11 6 0 5.244868 7.411639 1.444659 12 6 0 4.921538 5.954233 2.915363 13 6 0 4.395561 7.545148 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989003 8.115127 4.089766 16 6 0 1.184002 7.418071 3.178647 17 6 0 0.434386 8.130186 2.248615 18 6 0 0.408370 9.530882 2.237436 19 6 0 1.238062 10.186540 3.120792 20 6 0 2.025761 9.511044 4.009957 21 6 0 2.528758 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078932 6.425108 12.174329 27 6 0 0.735688 6.900968 13.432903 28 6 0 0.573058 8.281291 13.638888 29 6 0 0.760096 9.173041 12.568972 30 6 0 1.102887 8.687304 11.314421 31 6 0 0.218822 8.776020 14.936414 32 1 0 5.470370 7.872780 0.493097 33 1 0 4.800239 5.041100 3.478765 34 1 0 1.170421 6.336577 3.133244 35 1 0 -0.299890 10.041766 1.588205 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589691 4.602990 9.983524 38 1 0 1.205025 5.356361 12.040275 39 1 0 0.594184 6.212614 14.258562 40 1 0 0.635183 10.238389 12.727943 41 1 0 1.248193 9.369643 10.485602 42 1 0 4.649533 8.594099 4.953659 43 1 0 4.966927 6.935418 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858609 5.747910 5.698567 4.235572 4.859494 7 N 6.549113 5.472252 3.696688 4.043655 4.724254 8 N 5.320807 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712254 11.615450 11.772742 11.661763 11 C 7.299924 5.586507 4.944388 4.638892 5.263151 12 C 5.578374 5.678998 5.051495 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486930 6.657553 4.479448 4.388273 24 C 2.575773 8.617737 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931157 8.470074 7.353274 7.243698 27 C 6.089553 12.109497 9.480972 8.694655 8.577715 28 C 6.799368 12.318270 9.330437 9.185359 9.085957 29 C 6.343520 11.372447 8.115909 8.444487 8.373999 30 C 5.031517 10.112650 6.916197 7.057578 7.002856 31 C 8.226835 13.630180 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003934 6.048123 5.638170 2.759276 3.490037 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259509 7.725529 5.255364 5.120912 38 H 4.417922 10.968163 8.861058 7.200733 7.077780 39 H 6.775663 12.967277 10.509125 9.480374 9.347527 40 H 7.177183 11.725281 8.239663 9.071440 9.014645 41 H 4.982831 9.439238 5.971156 6.622274 6.600864 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905434 6.751016 3.908962 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056373 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586125 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123727 16 C 4.541069 3.907106 3.596370 5.630286 12.992330 17 C 5.261972 4.540399 4.593924 6.680195 13.790669 18 C 5.973851 4.775007 5.096957 6.927516 13.765744 19 C 5.932626 4.297656 4.643829 6.191725 12.975124 20 C 5.276116 3.573327 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792827 24 C 8.913051 8.074827 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394093 2.446095 5.404887 26 C 11.334422 10.550886 9.484365 3.731348 4.842388 27 C 12.654093 11.772831 10.752146 4.874926 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216899 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624833 8.788615 2.840127 4.845253 31 C 14.472380 13.311938 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816831 5.677020 6.109495 7.846716 14.429955 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729699 38 H 11.179945 10.610684 9.459455 4.089914 5.640755 39 H 13.449859 12.676780 11.608882 5.838484 3.496053 40 H 12.714385 11.289545 10.589804 4.864371 3.502419 41 H 10.255152 8.880049 8.148459 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548021 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879312 7.212603 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063235 7.018716 6.190330 7.090908 26 C 11.552233 10.035726 8.145402 7.335105 8.309305 27 C 12.818404 11.359415 9.380822 8.594378 9.504693 28 C 13.087449 11.803325 9.640254 8.875935 9.654960 29 C 12.122955 10.994111 8.713235 7.960495 8.632863 30 C 10.779402 9.622678 7.370876 6.585089 7.301248 31 C 14.462024 13.213012 11.014151 10.272194 11.010000 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524390 9.870863 8.192035 7.386677 8.451982 39 H 13.684393 12.143349 10.262622 9.484603 10.438845 40 H 12.512082 11.533150 9.161712 8.448410 8.997732 41 H 10.076995 9.081134 6.733429 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027213 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713437 8.313148 7.841730 6.714585 24 C 6.613577 7.707735 8.078405 7.443875 6.350730 25 C 7.919939 8.925705 9.174690 8.480107 7.460694 26 C 9.050929 10.091706 10.432513 9.805112 8.779320 27 C 10.277070 11.255668 11.504872 10.834528 9.862490 28 C 10.513565 11.392119 11.470907 10.709927 9.815241 29 C 9.562312 10.378024 10.343713 9.514396 8.658689 30 C 8.234582 9.107475 9.142518 8.330758 7.408471 31 C 11.875214 12.706054 12.722806 11.943088 11.099224 32 H 5.078572 5.339405 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256431 8.854194 7.743556 38 H 9.098326 10.206105 10.684425 10.143416 9.078602 39 H 11.160893 12.163118 12.472085 11.842997 10.861076 40 H 9.972184 10.691171 10.516784 9.626188 8.858105 41 H 7.563355 8.369378 8.292378 7.409982 6.523694 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190237 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077831 11.421355 33 H 4.681783 5.301906 6.654019 7.250966 8.699103 34 H 3.901881 4.645472 6.324644 6.650966 8.023767 35 H 6.056905 7.134459 9.251450 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765979 3.475565 5.226296 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813046 14.034329 13.027054 11.697838 33 H 9.559103 10.911671 11.471530 10.771609 9.400145 34 H 9.041982 10.324269 10.700810 9.861382 8.512469 35 H 11.271530 12.297720 12.209844 11.065961 9.919760 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491178 9.599412 8.570641 7.283315 43 H 7.720265 8.969602 9.325624 8.504976 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418118 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564349 9.291093 8.960872 11.552643 39 H 2.677953 14.697666 11.630450 11.140921 13.266489 40 H 2.681273 13.366623 11.397667 10.371541 11.180644 41 H 4.606705 10.950687 8.969341 7.953786 9.056047 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701589 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340397 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518668 10.425860 8.902707 43 H 3.318123 6.060727 7.688035 9.794599 9.031556 41 42 43 41 H 0.000000 42 H 6.540105 0.000000 43 H 6.661152 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282977896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3394. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3394. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2869 1383. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 -0.000000031 -0.000000131 2 9 -0.000000508 0.000000190 0.000000213 3 9 -0.000000365 0.000000090 0.000000020 4 8 -0.000000137 0.000000096 -0.000000154 5 1 -0.000000073 0.000000101 -0.000000057 6 7 -0.000000484 0.000000373 -0.000000335 7 7 -0.000000408 0.000000382 -0.000000225 8 7 -0.000000337 0.000000251 -0.000000277 9 7 0.000000161 -0.000000158 0.000000050 10 7 0.000000765 -0.000000572 0.000000296 11 6 -0.000000473 0.000000425 -0.000000279 12 6 -0.000000240 0.000000307 -0.000000339 13 6 -0.000000166 0.000000221 -0.000000200 14 6 -0.000000173 0.000000053 -0.000000001 15 6 -0.000000267 0.000000270 0.000000044 16 6 -0.000000368 0.000000134 0.000000056 17 6 -0.000000481 0.000000057 0.000000163 18 6 -0.000000537 0.000000154 0.000000210 19 6 -0.000000328 0.000000270 0.000000366 20 6 -0.000000270 0.000000174 0.000000143 21 6 -0.000000065 0.000000035 0.000000043 22 6 0.000000098 -0.000000009 -0.000000069 23 6 0.000000306 -0.000000118 -0.000000071 24 6 0.000000289 -0.000000141 -0.000000017 25 6 0.000000406 -0.000000259 0.000000062 26 6 0.000000528 -0.000000310 0.000000037 27 6 0.000000636 -0.000000381 0.000000097 28 6 0.000000594 -0.000000417 0.000000163 29 6 0.000000444 -0.000000383 0.000000215 30 6 0.000000348 -0.000000282 0.000000178 31 6 0.000000698 -0.000000517 0.000000212 32 1 -0.000000600 0.000000481 -0.000000298 33 1 -0.000000213 0.000000304 -0.000000388 34 1 -0.000000293 0.000000150 0.000000026 35 1 -0.000000628 0.000000221 0.000000315 36 1 -0.000000076 0.000000011 0.000000025 37 1 0.000000397 -0.000000184 -0.000000105 38 1 0.000000574 -0.000000315 -0.000000033 39 1 0.000000738 -0.000000450 0.000000066 40 1 0.000000421 -0.000000387 0.000000278 41 1 0.000000246 -0.000000234 0.000000181 42 1 -0.000000218 0.000000210 -0.000000176 43 1 -0.000000115 0.000000189 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000027 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 18 19 21 71 DE= 6.37D-12 DEPred=-2.37D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00358 0.00492 0.00581 0.00957 Eigenvalues --- 0.01213 0.01470 0.01471 0.01614 0.01736 Eigenvalues --- 0.01773 0.01818 0.01946 0.01979 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02121 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02246 0.02270 0.02329 0.02419 0.02434 Eigenvalues --- 0.02521 0.03611 0.04585 0.04892 0.05486 Eigenvalues --- 0.06045 0.06281 0.06340 0.07313 0.07660 Eigenvalues --- 0.07961 0.08084 0.09514 0.12831 0.13222 Eigenvalues --- 0.15354 0.15630 0.15723 0.15975 0.15986 Eigenvalues --- 0.16002 0.16004 0.16011 0.16071 0.16139 Eigenvalues --- 0.16357 0.17251 0.19252 0.20068 0.21979 Eigenvalues --- 0.22838 0.22851 0.23024 0.23603 0.23784 Eigenvalues --- 0.23961 0.24382 0.24612 0.24797 0.24970 Eigenvalues --- 0.25007 0.25090 0.25546 0.25693 0.25803 Eigenvalues --- 0.26346 0.27907 0.31256 0.32802 0.33836 Eigenvalues --- 0.34208 0.34625 0.34995 0.35060 0.35315 Eigenvalues --- 0.35383 0.35395 0.35487 0.35586 0.35719 Eigenvalues --- 0.35901 0.35976 0.36370 0.36938 0.38582 Eigenvalues --- 0.39479 0.39613 0.40621 0.41495 0.41937 Eigenvalues --- 0.42834 0.43142 0.44210 0.44461 0.45087 Eigenvalues --- 0.45326 0.45967 0.46110 0.46487 0.48361 Eigenvalues --- 0.48473 0.49583 0.50631 0.50962 0.51172 Eigenvalues --- 0.52239 0.53125 0.53800 0.54581 0.55144 Eigenvalues --- 0.58917 0.64971 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-9.14105993D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96863815D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08223 0.00000 0.00000 0.00008 0.00008 -3.08215 D80 0.05907 0.00000 0.00000 0.00008 0.00008 0.05915 D81 0.06997 0.00000 0.00000 0.00009 0.00009 0.07006 D82 -3.07191 0.00000 0.00000 0.00009 0.00009 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.116548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322857 7.730767 2 9 0 -0.341225 7.440032 1.383424 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685846 5.923681 5.016325 5 1 0 1.734673 5.741376 4.992846 6 7 0 5.232844 6.059816 1.634856 7 7 0 4.966884 8.136983 2.516463 8 7 0 4.760959 7.180735 3.466590 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176323 15.990337 11 6 0 5.244874 7.411615 1.444667 12 6 0 4.921521 5.954211 2.915368 13 6 0 4.395556 7.545130 4.819536 14 6 0 2.882904 7.327504 5.122017 15 6 0 1.989007 8.115138 4.089763 16 6 0 1.184002 7.418093 3.178639 17 6 0 0.434398 8.130218 2.248606 18 6 0 0.408399 9.530914 2.237428 19 6 0 1.238096 10.186561 3.120789 20 6 0 2.025782 9.511055 4.009956 21 6 0 2.528751 7.836984 6.469165 22 6 0 2.184879 7.111530 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079027 6.425114 12.174351 27 6 0 0.735784 6.900972 13.432926 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760005 9.173031 12.568954 30 6 0 1.102796 8.687297 11.314402 31 6 0 0.218824 8.776013 14.936418 32 1 0 5.470386 7.872754 0.493106 33 1 0 4.800209 5.041079 3.478767 34 1 0 1.170408 6.336599 3.133235 35 1 0 -0.299851 10.041808 1.588193 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589663 4.602993 9.983520 38 1 0 1.205201 5.356375 12.040313 39 1 0 0.594355 6.212622 14.258602 40 1 0 0.635019 10.238373 12.727909 41 1 0 1.248031 9.369631 10.485567 42 1 0 4.649540 8.594077 4.953666 43 1 0 4.966912 6.935393 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549107 5.472252 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878882 3.682339 9 N 2.616332 7.704307 4.779053 4.227428 4.251601 10 N 9.386941 14.712265 11.615456 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051495 3.068093 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479447 4.388276 24 C 2.575772 8.617750 6.112432 4.933777 4.880474 25 C 4.013218 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931206 8.470070 7.353274 7.243714 27 C 6.089552 12.109543 9.480970 8.694654 8.577727 28 C 6.799367 12.318283 9.330441 9.185358 9.085956 29 C 6.343519 11.372426 8.115919 8.444485 8.373987 30 C 5.031517 10.112625 6.916206 7.057576 7.002842 31 C 8.226834 13.630192 10.573418 10.612739 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003925 6.048123 5.638170 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032446 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259523 7.725529 5.255364 5.120915 38 H 4.417920 10.968242 8.861048 7.200733 7.077808 39 H 6.775662 12.967345 10.509120 9.480374 9.347547 40 H 7.177182 11.725234 8.239678 9.071438 9.014624 41 H 4.982830 9.439178 5.971172 6.622272 6.600837 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984400 6.056369 0.000000 10 N 15.617340 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689534 12.123733 16 C 4.541069 3.907106 3.596370 5.630292 12.992337 17 C 5.261971 4.540398 4.593923 6.680202 13.790680 18 C 5.973850 4.775006 5.096956 6.927524 13.765758 19 C 5.932625 4.297655 4.643828 6.191732 12.975137 20 C 5.276116 3.573328 3.634120 5.083219 12.166734 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780672 5.884902 4.870825 1.342919 8.929898 23 C 8.508017 8.028261 6.846626 2.313014 7.792825 24 C 8.913045 8.074823 7.030635 1.348711 6.881004 25 C 10.336075 9.381710 8.394088 2.446095 5.404887 26 C 11.334399 10.550864 9.484340 3.731346 4.842387 27 C 12.654073 11.772812 10.752124 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677018 6.109494 7.846726 14.429973 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224711 8.924777 7.692350 3.348815 7.729693 38 H 11.179905 10.610644 9.459410 4.089909 5.640755 39 H 13.449829 12.676750 11.608848 5.838482 3.496052 40 H 12.714408 11.289576 10.589834 4.864375 3.502419 41 H 10.255179 8.880084 8.148495 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995449 3.238785 2.082301 4.548014 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415585 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508269 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583333 3.656010 23 C 8.879306 7.212595 5.659003 4.772694 5.908838 24 C 9.078186 7.636930 5.700295 4.821926 5.817311 25 C 10.441165 9.063229 7.018709 6.190329 7.090914 26 C 11.552211 10.035701 8.145373 7.335101 8.309321 27 C 12.818386 11.359392 9.380798 8.594375 9.504708 28 C 13.087447 11.803319 9.640250 8.875935 9.654966 29 C 12.122970 10.994123 8.713253 7.960499 8.632860 30 C 10.779417 9.622692 7.370895 6.585093 7.301243 31 C 14.462023 13.213008 11.014149 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930059 6.572361 5.720983 6.872482 38 H 11.524352 9.870819 8.191986 7.386668 8.452004 39 H 13.684365 12.143315 10.262586 9.484598 10.438865 40 H 12.512109 11.533175 9.161745 8.448417 8.997721 41 H 10.077026 9.081164 6.733470 5.967476 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289281 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841739 6.714590 24 C 6.613585 7.707746 8.078417 7.443884 6.350736 25 C 7.919948 8.925717 9.174704 8.480118 7.460701 26 C 9.050959 10.091746 10.432554 9.805140 8.779335 27 C 10.277097 11.255705 11.504910 10.834555 9.862505 28 C 10.513573 11.392131 11.470922 10.709940 9.815249 29 C 9.562300 10.378008 10.343700 9.514391 8.658689 30 C 8.234567 9.107456 9.142502 8.330750 7.408469 31 C 11.875221 12.706066 12.722821 11.943100 11.099232 32 H 5.078573 5.339405 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375347 8.579327 9.256443 8.854203 7.743561 38 H 9.098373 10.206169 10.684486 10.143456 9.078621 39 H 11.160932 12.163172 12.472139 11.843034 10.861095 40 H 9.972157 10.691135 10.516751 9.626170 8.858100 41 H 7.563319 8.369329 8.292333 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187289 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421351 33 H 4.681782 5.301901 6.654009 7.250958 8.699095 34 H 3.901882 4.645476 6.324652 6.650973 8.023774 35 H 6.056907 7.134466 9.251464 8.982979 10.017466 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723821 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637704 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475559 5.226283 5.387277 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563088 13.813029 14.034328 13.027069 11.697853 33 H 9.559076 10.911647 11.471523 10.771619 9.400156 34 H 9.042011 10.324294 10.700815 9.861367 8.512452 35 H 11.271580 12.297768 12.209862 11.065946 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342138 9.491151 9.599410 8.570664 7.283340 43 H 7.720221 8.969565 9.325617 8.504998 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090136 5.274454 3.869525 0.000000 35 H 13.418135 6.260962 7.388652 4.275206 0.000000 36 H 8.652556 6.856887 5.466866 4.527233 5.863935 37 H 6.620008 10.761938 7.267140 7.078670 10.180004 38 H 4.588496 12.564313 9.291047 8.960920 11.552717 39 H 2.677953 14.697639 11.630415 11.140960 13.266556 40 H 2.681273 13.366651 11.397689 10.371512 11.180603 41 H 4.606705 10.950717 8.969369 7.953747 9.055993 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112737 8.518612 10.425818 8.902750 43 H 3.318124 6.060716 7.687961 9.794544 9.031599 41 42 43 41 H 0.000000 42 H 6.540159 0.000000 43 H 6.661209 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282024527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000071 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000150 -0.000000069 -0.000000084 2 9 -0.000000491 0.000000204 0.000000233 3 9 -0.000000220 0.000000197 0.000000126 4 8 -0.000000068 0.000000146 -0.000000142 5 1 -0.000000140 0.000000067 -0.000000055 6 7 -0.000000423 0.000000428 -0.000000398 7 7 -0.000000401 0.000000328 -0.000000228 8 7 -0.000000317 0.000000319 -0.000000250 9 7 0.000000150 -0.000000079 0.000000038 10 7 0.000000775 -0.000000577 0.000000276 11 6 -0.000000507 0.000000390 -0.000000290 12 6 -0.000000273 0.000000334 -0.000000352 13 6 -0.000000245 0.000000185 -0.000000232 14 6 -0.000000100 0.000000192 -0.000000161 15 6 -0.000000285 0.000000007 0.000000072 16 6 -0.000000301 0.000000184 0.000000105 17 6 -0.000000424 0.000000290 0.000000194 18 6 -0.000000478 0.000000200 0.000000325 19 6 -0.000000576 0.000000114 0.000000068 20 6 -0.000000414 0.000000113 0.000000089 21 6 -0.000000046 0.000000062 -0.000000104 22 6 0.000000050 -0.000000073 0.000000055 23 6 0.000000313 -0.000000146 -0.000000080 24 6 0.000000316 -0.000000236 0.000000031 25 6 0.000000376 -0.000000274 0.000000066 26 6 0.000000538 -0.000000335 0.000000002 27 6 0.000000613 -0.000000480 0.000000075 28 6 0.000000586 -0.000000435 0.000000194 29 6 0.000000484 -0.000000302 0.000000174 30 6 0.000000380 -0.000000294 0.000000121 31 6 0.000000665 -0.000000470 0.000000339 32 1 -0.000000604 0.000000467 -0.000000275 33 1 -0.000000214 0.000000270 -0.000000364 34 1 -0.000000301 0.000000166 0.000000025 35 1 -0.000000543 0.000000155 0.000000401 36 1 -0.000000085 0.000000062 0.000000049 37 1 0.000000407 -0.000000164 -0.000000129 38 1 0.000000535 -0.000000296 -0.000000024 39 1 0.000000715 -0.000000461 0.000000083 40 1 0.000000436 -0.000000344 0.000000293 41 1 0.000000273 -0.000000218 0.000000183 42 1 -0.000000214 0.000000199 -0.000000174 43 1 -0.000000090 0.000000176 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000031 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 18 19 21 72 DE= -2.64D-11 DEPred=-1.12D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00383 0.00476 0.00570 0.00958 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01773 0.01819 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02038 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02220 Eigenvalues --- 0.02246 0.02262 0.02332 0.02419 0.02435 Eigenvalues --- 0.02515 0.03613 0.04589 0.04883 0.05439 Eigenvalues --- 0.05733 0.06286 0.06323 0.07170 0.07648 Eigenvalues --- 0.07962 0.08060 0.09508 0.12830 0.13232 Eigenvalues --- 0.15366 0.15621 0.15722 0.15975 0.15987 Eigenvalues --- 0.16003 0.16004 0.16011 0.16069 0.16140 Eigenvalues --- 0.16362 0.17257 0.19209 0.20079 0.21979 Eigenvalues --- 0.22831 0.22842 0.23025 0.23601 0.23784 Eigenvalues --- 0.23959 0.24381 0.24616 0.24808 0.24973 Eigenvalues --- 0.25007 0.25075 0.25548 0.25704 0.25804 Eigenvalues --- 0.26350 0.27910 0.31268 0.32818 0.33851 Eigenvalues --- 0.34205 0.34638 0.34996 0.35058 0.35316 Eigenvalues --- 0.35384 0.35395 0.35488 0.35586 0.35721 Eigenvalues --- 0.35904 0.35980 0.36387 0.36947 0.38579 Eigenvalues --- 0.39490 0.39612 0.40616 0.41503 0.41937 Eigenvalues --- 0.42836 0.43123 0.44212 0.44484 0.45089 Eigenvalues --- 0.45310 0.45958 0.46109 0.46472 0.48364 Eigenvalues --- 0.48471 0.49627 0.50648 0.50955 0.51179 Eigenvalues --- 0.52244 0.53131 0.53786 0.54568 0.55133 Eigenvalues --- 0.58922 0.64965 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.53301095D-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: 0.41816 0.58184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 -0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 -0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 -0.00000 0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.405637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177178 5.322857 7.730770 2 9 0 -0.341230 7.440008 1.383433 3 9 0 2.915615 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734689 5.741369 4.992849 6 7 0 5.232851 6.059829 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180747 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418081 3.178644 17 6 0 0.434391 8.130200 2.248612 18 6 0 0.408382 9.530896 2.237433 19 6 0 1.238076 10.186549 3.120791 20 6 0 2.025770 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078971 6.425111 12.174338 27 6 0 0.735728 6.900970 13.432913 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760057 9.173037 12.568964 30 6 0 1.102849 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872767 0.493100 33 1 0 4.800228 5.041091 3.478767 34 1 0 1.170415 6.336587 3.133240 35 1 0 -0.299874 10.041784 1.588200 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589680 4.602992 9.983522 38 1 0 1.205099 5.356367 12.040291 39 1 0 0.594255 6.212617 14.258578 40 1 0 0.635113 10.238382 12.727929 41 1 0 1.248125 9.369638 10.485587 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966921 6.935408 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051496 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931177 8.470072 7.353274 7.243704 27 C 6.089553 12.109516 9.480971 8.694654 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372437 8.115913 8.444486 8.373994 30 C 5.031517 10.112639 6.916201 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657919 6.224625 33 H 5.003930 6.048125 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968195 8.861054 7.200733 7.077791 39 H 6.775662 12.967305 10.509123 9.480374 9.347535 40 H 7.177183 11.725261 8.239669 9.071439 9.014636 41 H 4.982830 9.439213 5.971163 6.622273 6.600852 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975129 20 C 5.276117 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334412 10.550877 9.484354 3.731347 4.842388 27 C 12.654084 11.772823 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216904 10.946396 10.140500 4.228176 3.520372 30 C 10.846861 9.624840 8.788622 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348815 7.729696 38 H 11.179927 10.610667 9.459436 4.089912 5.640755 39 H 13.449846 12.676768 11.608868 5.838483 3.496053 40 H 12.714395 11.289559 10.589817 4.864373 3.502419 41 H 10.255163 8.880064 8.148474 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090910 26 C 11.552224 10.035715 8.145390 7.335103 8.309312 27 C 12.818396 11.359405 9.380812 8.594376 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122961 10.994116 8.713243 7.960497 8.632861 30 C 10.779409 9.622684 7.370884 6.585091 7.301246 31 C 14.462024 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524374 9.870844 8.192015 7.386673 8.451991 39 H 13.684381 12.143334 10.262607 9.484601 10.438853 40 H 12.512094 11.533161 9.161726 8.448413 8.997727 41 H 10.077008 9.081147 6.733446 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925709 9.174695 8.480111 7.460697 26 C 9.050941 10.091722 10.432530 9.805123 8.779326 27 C 10.277080 11.255683 11.504887 10.834539 9.862496 28 C 10.513568 11.392124 11.470913 10.709932 9.815245 29 C 9.562307 10.378017 10.343707 9.514393 8.658689 30 C 8.234576 9.107466 9.142511 8.330754 7.408470 31 C 11.875216 12.706058 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487842 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098345 10.206131 10.684450 10.143432 9.078610 39 H 11.160909 12.163140 12.472107 11.843012 10.861084 40 H 9.972172 10.691156 10.516770 9.626180 8.858103 41 H 7.563339 8.369357 8.292359 7.409970 6.523689 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488606 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240430 4.874213 2.723820 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485608 3.782058 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697845 33 H 9.559091 10.911660 11.471527 10.771613 9.400149 34 H 9.041993 10.324279 10.700811 9.861375 8.512462 35 H 11.271551 12.297739 12.209851 11.065954 9.919751 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342157 9.491168 9.599412 8.570651 7.283326 43 H 7.720247 8.969586 9.325621 8.504985 7.178293 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564333 9.291073 8.960892 11.552674 39 H 2.677953 14.697655 11.630435 11.140937 13.266517 40 H 2.681273 13.366635 11.397676 10.371528 11.180626 41 H 4.606705 10.950700 8.969352 7.953769 9.056024 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518645 10.425843 8.902726 43 H 3.318123 6.060723 7.688004 9.794576 9.031574 41 42 43 41 H 0.000000 42 H 6.540128 0.000000 43 H 6.661176 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282550692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000041 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3373 2700. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000172 -0.000000041 -0.000000154 2 9 -0.000000493 0.000000208 0.000000231 3 9 -0.000000360 0.000000088 0.000000012 4 8 -0.000000120 0.000000104 -0.000000137 5 1 -0.000000085 0.000000098 -0.000000058 6 7 -0.000000420 0.000000384 -0.000000347 7 7 -0.000000423 0.000000355 -0.000000235 8 7 -0.000000293 0.000000264 -0.000000267 9 7 0.000000171 -0.000000124 0.000000015 10 7 0.000000767 -0.000000572 0.000000297 11 6 -0.000000499 0.000000439 -0.000000290 12 6 -0.000000314 0.000000320 -0.000000335 13 6 -0.000000167 0.000000204 -0.000000203 14 6 -0.000000169 0.000000087 -0.000000052 15 6 -0.000000294 0.000000219 0.000000021 16 6 -0.000000352 0.000000163 0.000000060 17 6 -0.000000461 0.000000113 0.000000182 18 6 -0.000000508 0.000000175 0.000000253 19 6 -0.000000394 0.000000160 0.000000288 20 6 -0.000000285 0.000000202 0.000000159 21 6 -0.000000058 0.000000047 0.000000009 22 6 0.000000092 -0.000000014 -0.000000052 23 6 0.000000306 -0.000000152 -0.000000070 24 6 0.000000286 -0.000000143 0.000000027 25 6 0.000000398 -0.000000248 0.000000058 26 6 0.000000529 -0.000000320 0.000000063 27 6 0.000000627 -0.000000365 0.000000109 28 6 0.000000593 -0.000000418 0.000000169 29 6 0.000000444 -0.000000386 0.000000235 30 6 0.000000346 -0.000000264 0.000000180 31 6 0.000000703 -0.000000526 0.000000193 32 1 -0.000000598 0.000000474 -0.000000292 33 1 -0.000000214 0.000000297 -0.000000384 34 1 -0.000000295 0.000000161 0.000000025 35 1 -0.000000602 0.000000202 0.000000339 36 1 -0.000000079 0.000000019 0.000000032 37 1 0.000000397 -0.000000210 -0.000000092 38 1 0.000000568 -0.000000324 -0.000000033 39 1 0.000000737 -0.000000453 0.000000064 40 1 0.000000425 -0.000000386 0.000000275 41 1 0.000000251 -0.000000230 0.000000176 42 1 -0.000000222 0.000000204 -0.000000175 43 1 -0.000000107 0.000000189 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000016 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 21 73 DE= 2.32D-11 DEPred=-1.41D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00358 0.00494 0.00583 0.00957 Eigenvalues --- 0.01213 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01819 0.01947 0.01980 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02246 0.02273 0.02331 0.02420 0.02434 Eigenvalues --- 0.02521 0.03615 0.04586 0.04894 0.05489 Eigenvalues --- 0.06086 0.06285 0.06348 0.07321 0.07664 Eigenvalues --- 0.07961 0.08090 0.09518 0.12832 0.13222 Eigenvalues --- 0.15353 0.15632 0.15731 0.15975 0.15986 Eigenvalues --- 0.16002 0.16004 0.16011 0.16070 0.16138 Eigenvalues --- 0.16358 0.17260 0.19258 0.20082 0.21980 Eigenvalues --- 0.22842 0.22854 0.23025 0.23602 0.23782 Eigenvalues --- 0.23961 0.24383 0.24617 0.24804 0.24972 Eigenvalues --- 0.25005 0.25091 0.25547 0.25702 0.25805 Eigenvalues --- 0.26358 0.27901 0.31259 0.32814 0.33844 Eigenvalues --- 0.34203 0.34625 0.34994 0.35061 0.35315 Eigenvalues --- 0.35383 0.35394 0.35488 0.35585 0.35723 Eigenvalues --- 0.35903 0.35978 0.36376 0.36950 0.38597 Eigenvalues --- 0.39488 0.39611 0.40621 0.41494 0.41937 Eigenvalues --- 0.42835 0.43139 0.44208 0.44485 0.45089 Eigenvalues --- 0.45325 0.45968 0.46110 0.46484 0.48365 Eigenvalues --- 0.48476 0.49607 0.50635 0.50959 0.51165 Eigenvalues --- 0.52239 0.53130 0.53735 0.54573 0.55124 Eigenvalues --- 0.58925 0.64987 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.12575858D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66498 0.33502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 -0.00000 0.00000 -0.00000 2.78986 R36 2.65538 0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 -0.00000 0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 0.00000 1.78863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.677776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177174 5.322857 7.730769 2 9 0 -0.341228 7.440016 1.383430 3 9 0 2.915620 10.185427 4.810313 4 8 0 2.685856 5.923681 5.016327 5 1 0 1.734684 5.741371 4.992848 6 7 0 5.232848 6.059824 1.634854 7 7 0 4.966879 8.136991 2.516460 8 7 0 4.760961 7.180743 3.466587 9 7 0 1.865839 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411624 1.444664 12 6 0 4.921528 5.954219 2.915366 13 6 0 4.395558 7.545137 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418085 3.178642 17 6 0 0.434393 8.130206 2.248610 18 6 0 0.408388 9.530902 2.237431 19 6 0 1.238083 10.186553 3.120790 20 6 0 2.025774 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078990 6.425112 12.174342 27 6 0 0.735747 6.900970 13.432917 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760039 9.173035 12.568961 30 6 0 1.102831 8.687299 11.314409 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872763 0.493102 33 1 0 4.800221 5.041087 3.478767 34 1 0 1.170413 6.336591 3.133238 35 1 0 -0.299866 10.041792 1.588198 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589675 4.602992 9.983521 38 1 0 1.205133 5.356369 12.040298 39 1 0 0.594289 6.212619 14.258586 40 1 0 0.635081 10.238379 12.727922 41 1 0 1.248093 9.369636 10.485580 42 1 0 4.649537 8.594086 4.953662 43 1 0 4.966918 6.935403 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698569 4.235571 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712260 11.615454 11.772742 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578369 5.678999 5.051496 3.068093 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013219 9.846907 7.108283 6.396277 6.319814 26 C 4.708112 10.931187 8.470072 7.353274 7.243707 27 C 6.089553 12.109525 9.480971 8.694654 8.577722 28 C 6.799367 12.318278 9.330440 9.185359 9.085956 29 C 6.343519 11.372434 8.115915 8.444486 8.373991 30 C 5.031517 10.112634 6.916203 7.057577 7.002847 31 C 8.226834 13.630187 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255364 5.120914 38 H 4.417921 10.968212 8.861052 7.200733 7.077797 39 H 6.775662 12.967319 10.509122 9.480374 9.347539 40 H 7.177183 11.725252 8.239672 9.071439 9.014631 41 H 4.982830 9.439201 5.971166 6.622273 6.600847 42 H 4.952357 6.243891 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596371 5.630290 12.992334 17 C 5.261972 4.540398 4.593924 6.680199 13.790676 18 C 5.973851 4.775006 5.096956 6.927521 13.765752 19 C 5.932626 4.297655 4.643828 6.191730 12.975132 20 C 5.276116 3.573328 3.634121 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334407 10.550873 9.484350 3.731346 4.842388 27 C 12.654080 11.772819 10.752132 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788625 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833055 13.225166 35 H 6.816831 5.677019 6.109494 7.846722 14.429966 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224713 8.924778 7.692352 3.348815 7.729695 38 H 11.179920 10.610659 9.459427 4.089911 5.640755 39 H 13.449840 12.676762 11.608861 5.838482 3.496053 40 H 12.714399 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880071 8.148481 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636932 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552220 10.035710 8.145384 7.335102 8.309315 27 C 12.818393 11.359401 9.380807 8.594376 9.504702 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122964 10.994119 8.713246 7.960497 8.632861 30 C 10.779412 9.622686 7.370888 6.585092 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524366 9.870836 8.192005 7.386671 8.451996 39 H 13.684376 12.143328 10.262600 9.484600 10.438857 40 H 12.512099 11.533165 9.161732 8.448415 8.997725 41 H 10.077014 9.081153 6.733455 5.967473 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919945 8.925712 9.174698 8.480113 7.460698 26 C 9.050947 10.091731 10.432538 9.805129 8.779329 27 C 10.277086 11.255691 11.504895 10.834545 9.862499 28 C 10.513570 11.392126 11.470916 10.709935 9.815246 29 C 9.562305 10.378014 10.343705 9.514393 8.658689 30 C 8.234573 9.107463 9.142508 8.330753 7.408470 31 C 11.875218 12.706061 12.722815 11.943095 11.099229 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579323 9.256438 8.854200 7.743559 38 H 9.098355 10.206144 10.684462 10.143440 9.078614 39 H 11.160917 12.163151 12.472118 11.843020 10.861087 40 H 9.972167 10.691149 10.516764 9.626177 8.858102 41 H 7.563333 8.369348 8.292350 7.409965 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681782 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965970 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563096 13.813036 14.034329 13.027063 11.697848 33 H 9.559086 10.911656 11.471526 10.771614 9.400151 34 H 9.042000 10.324284 10.700813 9.861373 8.512458 35 H 11.271561 12.297749 12.209855 11.065952 9.919748 36 H 6.274998 7.346105 7.333728 6.231869 4.931444 37 H 2.894929 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342151 9.491162 9.599411 8.570656 7.283331 43 H 7.720238 8.969579 9.325620 8.504990 7.178298 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090134 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179999 38 H 4.588495 12.564327 9.291064 8.960901 11.552689 39 H 2.677953 14.697649 11.630428 11.140945 13.266530 40 H 2.681273 13.366641 11.397680 10.371523 11.180619 41 H 4.606705 10.950706 8.969358 7.953762 9.056014 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518634 10.425835 8.902734 43 H 3.318124 6.060720 7.687989 9.794565 9.031582 41 42 43 41 H 0.000000 42 H 6.540139 0.000000 43 H 6.661187 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282288404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000014 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2166 1869. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000000049 -0.000000127 2 9 -0.000000501 0.000000196 0.000000222 3 9 -0.000000250 0.000000178 0.000000109 4 8 -0.000000103 0.000000141 -0.000000135 5 1 -0.000000114 0.000000073 -0.000000060 6 7 -0.000000419 0.000000412 -0.000000381 7 7 -0.000000427 0.000000328 -0.000000222 8 7 -0.000000299 0.000000305 -0.000000259 9 7 0.000000172 -0.000000085 0.000000008 10 7 0.000000771 -0.000000574 0.000000288 11 6 -0.000000494 0.000000411 -0.000000290 12 6 -0.000000302 0.000000331 -0.000000333 13 6 -0.000000208 0.000000190 -0.000000208 14 6 -0.000000138 0.000000167 -0.000000097 15 6 -0.000000285 0.000000086 0.000000046 16 6 -0.000000318 0.000000173 0.000000102 17 6 -0.000000432 0.000000245 0.000000198 18 6 -0.000000489 0.000000196 0.000000290 19 6 -0.000000506 0.000000117 0.000000159 20 6 -0.000000391 0.000000118 0.000000081 21 6 -0.000000046 0.000000031 -0.000000046 22 6 0.000000077 -0.000000034 -0.000000013 23 6 0.000000311 -0.000000174 -0.000000076 24 6 0.000000287 -0.000000175 0.000000011 25 6 0.000000393 -0.000000257 0.000000078 26 6 0.000000525 -0.000000333 0.000000046 27 6 0.000000620 -0.000000398 0.000000098 28 6 0.000000586 -0.000000422 0.000000201 29 6 0.000000457 -0.000000357 0.000000226 30 6 0.000000365 -0.000000267 0.000000148 31 6 0.000000693 -0.000000510 0.000000229 32 1 -0.000000600 0.000000472 -0.000000285 33 1 -0.000000213 0.000000279 -0.000000374 34 1 -0.000000298 0.000000169 0.000000024 35 1 -0.000000565 0.000000170 0.000000378 36 1 -0.000000082 0.000000030 0.000000042 37 1 0.000000399 -0.000000196 -0.000000101 38 1 0.000000554 -0.000000316 -0.000000035 39 1 0.000000724 -0.000000456 0.000000068 40 1 0.000000433 -0.000000369 0.000000281 41 1 0.000000263 -0.000000226 0.000000176 42 1 -0.000000217 0.000000196 -0.000000174 43 1 -0.000000097 0.000000185 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000013 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 18 19 21 74 DE= -7.28D-12 DEPred=-2.68D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00367 0.00485 0.00577 0.00957 Eigenvalues --- 0.01213 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01773 0.01819 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02246 0.02269 0.02332 0.02419 0.02434 Eigenvalues --- 0.02517 0.03615 0.04588 0.04889 0.05470 Eigenvalues --- 0.05870 0.06280 0.06326 0.07220 0.07658 Eigenvalues --- 0.07961 0.08064 0.09511 0.12831 0.13222 Eigenvalues --- 0.15358 0.15627 0.15718 0.15974 0.15987 Eigenvalues --- 0.16002 0.16004 0.16011 0.16072 0.16139 Eigenvalues --- 0.16360 0.17267 0.19237 0.20070 0.21977 Eigenvalues --- 0.22827 0.22842 0.23025 0.23601 0.23781 Eigenvalues --- 0.23957 0.24380 0.24619 0.24800 0.24971 Eigenvalues --- 0.25004 0.25076 0.25544 0.25709 0.25805 Eigenvalues --- 0.26356 0.27903 0.31264 0.32810 0.33849 Eigenvalues --- 0.34198 0.34628 0.34995 0.35058 0.35316 Eigenvalues --- 0.35383 0.35394 0.35489 0.35585 0.35721 Eigenvalues --- 0.35900 0.35978 0.36378 0.36957 0.38576 Eigenvalues --- 0.39487 0.39606 0.40629 0.41491 0.41936 Eigenvalues --- 0.42834 0.43121 0.44208 0.44451 0.45090 Eigenvalues --- 0.45316 0.45959 0.46108 0.46475 0.48371 Eigenvalues --- 0.48473 0.49610 0.50641 0.50951 0.51173 Eigenvalues --- 0.52242 0.53134 0.53721 0.54562 0.55118 Eigenvalues --- 0.58921 0.64952 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.80434379D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17331143D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05912 -0.00000 0.00000 -0.00003 -0.00003 0.05908 D81 0.07003 -0.00000 0.00000 -0.00004 -0.00004 0.06999 D82 -3.07186 -0.00000 0.00000 -0.00004 -0.00004 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.021501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322856 7.730771 2 9 0 -0.341231 7.439998 1.383436 3 9 0 2.915609 10.185427 4.810311 4 8 0 2.685866 5.923681 5.016329 5 1 0 1.734695 5.741366 4.992850 6 7 0 5.232853 6.059835 1.634851 7 7 0 4.966875 8.137001 2.516457 8 7 0 4.760963 7.180752 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411634 1.444660 12 6 0 4.921535 5.954229 2.915364 13 6 0 4.395561 7.545144 4.819532 14 6 0 2.882911 7.327505 5.122018 15 6 0 1.989004 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178646 17 6 0 0.434388 8.130193 2.248614 18 6 0 0.408376 9.530888 2.237435 19 6 0 1.238069 10.186544 3.120792 20 6 0 2.025765 9.511046 4.009957 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078950 6.425109 12.174333 27 6 0 0.735706 6.900969 13.432908 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760078 9.173039 12.568968 30 6 0 1.102869 8.687302 11.314417 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470373 7.872774 0.493098 33 1 0 4.800233 5.041096 3.478765 34 1 0 1.170419 6.336582 3.133242 35 1 0 -0.299883 10.041774 1.588203 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589686 4.602991 9.983523 38 1 0 1.205059 5.356364 12.040282 39 1 0 0.594217 6.212615 14.258570 40 1 0 0.635150 10.238386 12.727936 41 1 0 1.248161 9.369641 10.485595 42 1 0 4.649535 8.594094 4.953660 43 1 0 4.966924 6.935413 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859495 7 N 6.549112 5.472252 3.696689 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712255 11.615451 11.772742 11.661762 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388274 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108283 6.396278 6.319814 26 C 4.708113 10.931166 8.470073 7.353274 7.243701 27 C 6.089553 12.109506 9.480971 8.694655 8.577717 28 C 6.799368 12.318272 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115911 8.444487 8.373997 30 C 5.031517 10.112645 6.916198 7.057578 7.002853 31 C 8.226835 13.630182 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003932 6.048123 5.638170 2.759276 3.490037 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120913 38 H 4.417922 10.968178 8.861056 7.200733 7.077785 39 H 6.775663 12.967290 10.509124 9.480374 9.347530 40 H 7.177183 11.725271 8.239666 9.071439 9.014640 41 H 4.982830 9.439226 5.971159 6.622274 6.600859 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596370 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680196 13.790671 18 C 5.973851 4.775007 5.096957 6.927517 13.765746 19 C 5.932626 4.297656 4.643828 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394092 2.446095 5.404887 26 C 11.334417 10.550882 9.484360 3.731347 4.842388 27 C 12.654089 11.772827 10.752142 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216901 10.946392 10.140496 4.228176 3.520372 30 C 10.846859 9.624836 8.788618 2.840128 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677020 6.109495 7.846718 14.429958 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692355 3.348816 7.729698 38 H 11.179937 10.610676 9.459446 4.089913 5.640755 39 H 13.449853 12.676774 11.608875 5.838483 3.496053 40 H 12.714389 11.289551 10.589810 4.864372 3.502419 41 H 10.255157 8.880056 8.148466 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017119 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552229 10.035721 8.145396 7.335104 8.309308 27 C 12.818401 11.359410 9.380817 8.594377 9.504696 28 C 13.087449 11.803324 9.640253 8.875935 9.654961 29 C 12.122958 10.994114 8.713239 7.960496 8.632862 30 C 10.779405 9.622681 7.370880 6.585090 7.301247 31 C 14.462024 13.213012 11.014151 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703660 7.930065 6.572366 5.720983 6.872478 38 H 11.524383 9.870854 8.192026 7.386675 8.451986 39 H 13.684388 12.143342 10.262615 9.484602 10.438849 40 H 12.512088 11.533155 9.161719 8.448412 8.997729 41 H 10.077001 9.081140 6.733437 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714586 24 C 6.613578 7.707737 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480109 7.460695 26 C 9.050935 10.091713 10.432521 9.805117 8.779323 27 C 10.277074 11.255675 11.504879 10.834533 9.862493 28 C 10.513566 11.392121 11.470910 10.709930 9.815243 29 C 9.562310 10.378021 10.343710 9.514394 8.658689 30 C 8.234579 9.107471 9.142514 8.330756 7.408470 31 C 11.875215 12.706056 12.722809 11.943090 11.099225 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256433 8.854196 7.743557 38 H 9.098335 10.206117 10.684437 10.143424 9.078605 39 H 11.160900 12.163128 12.472095 11.843004 10.861079 40 H 9.972178 10.691164 10.516777 9.626184 8.858104 41 H 7.563348 8.369368 8.292369 7.409977 6.523692 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654017 7.250965 8.699101 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813043 14.034329 13.027057 11.697841 33 H 9.559098 10.911666 11.471529 10.771611 9.400147 34 H 9.041987 10.324273 10.700810 9.861379 8.512466 35 H 11.271540 12.297729 12.209847 11.065958 9.919755 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342164 9.491173 9.599412 8.570646 7.283321 43 H 7.720257 8.969595 9.325623 8.504981 7.178288 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418120 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267147 7.078663 10.179992 38 H 4.588495 12.564342 9.291084 8.960881 11.552657 39 H 2.677953 14.697661 11.630443 11.140928 13.266502 40 H 2.681273 13.366629 11.397671 10.371535 11.180635 41 H 4.606705 10.950693 8.969346 7.953778 9.056036 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518658 10.425852 8.902716 43 H 3.318123 6.060725 7.688021 9.794589 9.031564 41 42 43 41 H 0.000000 42 H 6.540116 0.000000 43 H 6.661163 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282893045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000034 -0.000000128 2 9 -0.000000508 0.000000190 0.000000214 3 9 -0.000000336 0.000000114 0.000000043 4 8 -0.000000131 0.000000102 -0.000000148 5 1 -0.000000080 0.000000097 -0.000000057 6 7 -0.000000464 0.000000387 -0.000000348 7 7 -0.000000415 0.000000365 -0.000000226 8 7 -0.000000324 0.000000266 -0.000000268 9 7 0.000000162 -0.000000144 0.000000052 10 7 0.000000767 -0.000000573 0.000000294 11 6 -0.000000477 0.000000419 -0.000000285 12 6 -0.000000261 0.000000313 -0.000000339 13 6 -0.000000172 0.000000217 -0.000000201 14 6 -0.000000171 0.000000075 -0.000000031 15 6 -0.000000273 0.000000219 0.000000042 16 6 -0.000000357 0.000000142 0.000000065 17 6 -0.000000466 0.000000099 0.000000175 18 6 -0.000000531 0.000000162 0.000000224 19 6 -0.000000371 0.000000243 0.000000317 20 6 -0.000000295 0.000000161 0.000000133 21 6 -0.000000057 0.000000033 0.000000023 22 6 0.000000093 -0.000000020 -0.000000056 23 6 0.000000305 -0.000000127 -0.000000067 24 6 0.000000289 -0.000000151 -0.000000012 25 6 0.000000404 -0.000000261 0.000000063 26 6 0.000000528 -0.000000317 0.000000034 27 6 0.000000634 -0.000000393 0.000000094 28 6 0.000000592 -0.000000417 0.000000172 29 6 0.000000448 -0.000000373 0.000000212 30 6 0.000000354 -0.000000281 0.000000168 31 6 0.000000694 -0.000000512 0.000000226 32 1 -0.000000599 0.000000478 -0.000000293 33 1 -0.000000213 0.000000298 -0.000000385 34 1 -0.000000294 0.000000157 0.000000025 35 1 -0.000000613 0.000000210 0.000000328 36 1 -0.000000077 0.000000021 0.000000030 37 1 0.000000398 -0.000000182 -0.000000107 38 1 0.000000571 -0.000000312 -0.000000033 39 1 0.000000735 -0.000000453 0.000000068 40 1 0.000000423 -0.000000381 0.000000279 41 1 0.000000249 -0.000000233 0.000000180 42 1 -0.000000218 0.000000209 -0.000000174 43 1 -0.000000111 0.000000187 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000018 Search for a local minimum. Step number 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 18 19 21 75 DE= 2.14D-11 DEPred=-2.02D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00358 0.00492 0.00580 0.00957 Eigenvalues --- 0.01213 0.01470 0.01471 0.01614 0.01737 Eigenvalues --- 0.01773 0.01820 0.01946 0.01978 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02246 0.02274 0.02331 0.02419 0.02434 Eigenvalues --- 0.02520 0.03616 0.04586 0.04894 0.05486 Eigenvalues --- 0.06027 0.06281 0.06341 0.07296 0.07663 Eigenvalues --- 0.07961 0.08076 0.09515 0.12831 0.13219 Eigenvalues --- 0.15350 0.15630 0.15720 0.15975 0.15986 Eigenvalues --- 0.16002 0.16004 0.16011 0.16071 0.16137 Eigenvalues --- 0.16356 0.17267 0.19254 0.20073 0.21977 Eigenvalues --- 0.22830 0.22851 0.23025 0.23601 0.23779 Eigenvalues --- 0.23958 0.24382 0.24620 0.24795 0.24969 Eigenvalues --- 0.25003 0.25084 0.25540 0.25710 0.25806 Eigenvalues --- 0.26362 0.27899 0.31257 0.32802 0.33840 Eigenvalues --- 0.34196 0.34623 0.34993 0.35061 0.35315 Eigenvalues --- 0.35383 0.35394 0.35488 0.35585 0.35722 Eigenvalues --- 0.35899 0.35976 0.36369 0.36958 0.38584 Eigenvalues --- 0.39484 0.39602 0.40630 0.41492 0.41937 Eigenvalues --- 0.42836 0.43132 0.44209 0.44455 0.45091 Eigenvalues --- 0.45326 0.45967 0.46111 0.46488 0.48368 Eigenvalues --- 0.48471 0.49596 0.50639 0.50951 0.51164 Eigenvalues --- 0.52238 0.53135 0.53684 0.54564 0.55110 Eigenvalues --- 0.58922 0.64969 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.42965260D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.99267534D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 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-3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00006 0.00006 -3.08215 D80 0.05908 0.00000 0.00000 0.00006 0.00006 0.05914 D81 0.06999 0.00000 0.00000 0.00006 0.00006 0.07005 D82 -3.07190 0.00000 0.00000 0.00006 0.00006 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.694281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322857 7.730768 2 9 0 -0.341226 7.440028 1.383425 3 9 0 2.915627 10.185426 4.810314 4 8 0 2.685849 5.923681 5.016326 5 1 0 1.734676 5.741375 4.992846 6 7 0 5.232845 6.059818 1.634856 7 7 0 4.966882 8.136985 2.516462 8 7 0 4.760960 7.180737 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990337 11 6 0 5.244873 7.411617 1.444666 12 6 0 4.921523 5.954213 2.915367 13 6 0 4.395557 7.545131 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418091 3.178640 17 6 0 0.434397 8.130215 2.248607 18 6 0 0.408397 9.530912 2.237428 19 6 0 1.238092 10.186559 3.120789 20 6 0 2.025780 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184880 7.111530 7.599864 23 6 0 1.744778 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079018 6.425114 12.174349 27 6 0 0.735775 6.900972 13.432924 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760013 9.173032 12.568955 30 6 0 1.102804 8.687297 11.314403 31 6 0 0.218823 8.776014 14.936418 32 1 0 5.470384 7.872756 0.493105 33 1 0 4.800212 5.041081 3.478767 34 1 0 1.170409 6.336597 3.133236 35 1 0 -0.299855 10.041804 1.588194 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589666 4.602993 9.983520 38 1 0 1.205185 5.356373 12.040310 39 1 0 0.594339 6.212622 14.258598 40 1 0 0.635034 10.238375 12.727912 41 1 0 1.248046 9.369632 10.485570 42 1 0 4.649539 8.594079 4.953665 43 1 0 4.966914 6.935395 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149368 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068093 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486943 6.657553 4.479448 4.388276 24 C 2.575772 8.617749 6.112432 4.933777 4.880474 25 C 4.013218 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931202 8.470070 7.353274 7.243712 27 C 6.089552 12.109539 9.480970 8.694654 8.577726 28 C 6.799367 12.318282 9.330441 9.185358 9.085956 29 C 6.343519 11.372427 8.115918 8.444486 8.373988 30 C 5.031517 10.112627 6.916205 7.057576 7.002843 31 C 8.226834 13.630191 10.573418 10.612739 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048123 5.638171 2.759276 3.490037 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259522 7.725529 5.255364 5.120915 38 H 4.417921 10.968235 8.861049 7.200733 7.077805 39 H 6.775662 12.967339 10.509121 9.480374 9.347545 40 H 7.177182 11.725238 8.239676 9.071438 9.014625 41 H 4.982830 9.439184 5.971170 6.622272 6.600839 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123733 16 C 4.541070 3.907106 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593924 6.680202 13.790679 18 C 5.973851 4.775006 5.096956 6.927523 13.765757 19 C 5.932626 4.297655 4.643828 6.191732 12.975136 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334401 10.550866 9.484342 3.731346 4.842387 27 C 12.654075 11.772814 10.752126 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216909 10.946404 10.140507 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840130 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816830 5.677018 6.109494 7.846725 14.429972 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224711 8.924777 7.692351 3.348815 7.729694 38 H 11.179908 10.610647 9.459414 4.089910 5.640755 39 H 13.449831 12.676753 11.608851 5.838482 3.496052 40 H 12.714406 11.289573 10.589831 4.864375 3.502419 41 H 10.255177 8.880081 8.148492 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578454 2.583334 3.656009 23 C 8.879307 7.212595 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190329 7.090913 26 C 11.552213 10.035703 8.145376 7.335101 8.309319 27 C 12.818387 11.359394 9.380800 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122968 10.994122 8.713251 7.960499 8.632860 30 C 10.779416 9.622690 7.370893 6.585093 7.301243 31 C 14.462023 13.213008 11.014149 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872481 38 H 11.524355 9.870823 8.191990 7.386669 8.452002 39 H 13.684367 12.143318 10.262589 9.484599 10.438863 40 H 12.512107 11.533173 9.161742 8.448417 8.997722 41 H 10.077023 9.081161 6.733467 5.967475 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543452 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713448 8.313159 7.841738 6.714589 24 C 6.613584 7.707746 8.078416 7.443883 6.350735 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050956 10.091743 10.432550 9.805138 8.779334 27 C 10.277094 11.255702 11.504907 10.834553 9.862503 28 C 10.513572 11.392130 11.470920 10.709939 9.815249 29 C 9.562301 10.378010 10.343701 9.514391 8.658689 30 C 8.234569 9.107457 9.142503 8.330750 7.408469 31 C 11.875220 12.706065 12.722819 11.943099 11.099231 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402152 6.268396 5.287749 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743560 38 H 9.098369 10.206163 10.684480 10.143452 9.078619 39 H 11.160929 12.163168 12.472135 11.843031 10.861093 40 H 9.972160 10.691138 10.516754 9.626172 8.858100 41 H 7.563322 8.369334 8.292337 7.409957 6.523683 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301901 6.654010 7.250959 8.699095 34 H 3.901881 4.645475 6.324652 6.650972 8.023773 35 H 6.056907 7.134465 9.251463 8.982978 10.017464 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563090 13.813031 14.034328 13.027067 11.697852 33 H 9.559078 10.911649 11.471524 10.771618 9.400155 34 H 9.042008 10.324292 10.700815 9.861369 8.512454 35 H 11.271575 12.297763 12.209860 11.065947 9.919742 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342141 9.491154 9.599410 8.570662 7.283338 43 H 7.720225 8.969568 9.325617 8.504996 7.178305 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418134 6.260963 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078669 10.180003 38 H 4.588496 12.564316 9.291051 8.960916 11.552711 39 H 2.677953 14.697641 11.630418 11.140957 13.266550 40 H 2.681273 13.366648 11.397686 10.371515 11.180607 41 H 4.606705 10.950714 8.969366 7.953750 9.055998 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518618 10.425822 8.902746 43 H 3.318124 6.060717 7.687967 9.794549 9.031595 41 42 43 41 H 0.000000 42 H 6.540154 0.000000 43 H 6.661204 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282076096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000157 -0.000000060 -0.000000106 2 9 -0.000000492 0.000000203 0.000000232 3 9 -0.000000233 0.000000187 0.000000116 4 8 -0.000000077 0.000000144 -0.000000138 5 1 -0.000000133 0.000000069 -0.000000057 6 7 -0.000000415 0.000000422 -0.000000390 7 7 -0.000000414 0.000000327 -0.000000222 8 7 -0.000000305 0.000000315 -0.000000259 9 7 0.000000158 -0.000000078 0.000000024 10 7 0.000000774 -0.000000577 0.000000279 11 6 -0.000000505 0.000000398 -0.000000293 12 6 -0.000000292 0.000000334 -0.000000342 13 6 -0.000000230 0.000000187 -0.000000227 14 6 -0.000000113 0.000000183 -0.000000136 15 6 -0.000000286 0.000000042 0.000000059 16 6 -0.000000310 0.000000181 0.000000099 17 6 -0.000000427 0.000000276 0.000000197 18 6 -0.000000479 0.000000200 0.000000316 19 6 -0.000000550 0.000000099 0.000000103 20 6 -0.000000409 0.000000123 0.000000085 21 6 -0.000000045 0.000000053 -0.000000086 22 6 0.000000059 -0.000000063 0.000000031 23 6 0.000000313 -0.000000159 -0.000000077 24 6 0.000000308 -0.000000214 0.000000028 25 6 0.000000380 -0.000000266 0.000000070 26 6 0.000000532 -0.000000335 0.000000022 27 6 0.000000614 -0.000000452 0.000000083 28 6 0.000000587 -0.000000432 0.000000192 29 6 0.000000476 -0.000000322 0.000000192 30 6 0.000000374 -0.000000283 0.000000131 31 6 0.000000673 -0.000000482 0.000000307 32 1 -0.000000602 0.000000469 -0.000000280 33 1 -0.000000214 0.000000273 -0.000000368 34 1 -0.000000300 0.000000166 0.000000024 35 1 -0.000000550 0.000000160 0.000000393 36 1 -0.000000084 0.000000050 0.000000047 37 1 0.000000403 -0.000000179 -0.000000117 38 1 0.000000542 -0.000000305 -0.000000028 39 1 0.000000718 -0.000000460 0.000000079 40 1 0.000000435 -0.000000352 0.000000289 41 1 0.000000269 -0.000000220 0.000000180 42 1 -0.000000216 0.000000197 -0.000000174 43 1 -0.000000092 0.000000178 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000024 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 18 19 21 76 DE= -2.00D-11 DEPred=-5.69D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00378 0.00480 0.00572 0.00958 Eigenvalues --- 0.01214 0.01470 0.01471 0.01614 0.01737 Eigenvalues --- 0.01774 0.01820 0.01947 0.01980 0.02011 Eigenvalues --- 0.02018 0.02040 0.02083 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02246 0.02267 0.02333 0.02419 0.02434 Eigenvalues --- 0.02515 0.03617 0.04589 0.04889 0.05452 Eigenvalues --- 0.05782 0.06284 0.06326 0.07184 0.07654 Eigenvalues --- 0.07962 0.08057 0.09509 0.12830 0.13225 Eigenvalues --- 0.15359 0.15623 0.15719 0.15974 0.15986 Eigenvalues --- 0.16002 0.16004 0.16011 0.16070 0.16138 Eigenvalues --- 0.16361 0.17271 0.19222 0.20082 0.21976 Eigenvalues --- 0.22823 0.22844 0.23025 0.23599 0.23778 Eigenvalues --- 0.23957 0.24381 0.24623 0.24801 0.24971 Eigenvalues --- 0.25003 0.25073 0.25541 0.25717 0.25807 Eigenvalues --- 0.26366 0.27902 0.31266 0.32812 0.33849 Eigenvalues --- 0.34193 0.34632 0.34993 0.35058 0.35315 Eigenvalues --- 0.35383 0.35394 0.35489 0.35585 0.35722 Eigenvalues --- 0.35901 0.35978 0.36380 0.36963 0.38582 Eigenvalues --- 0.39493 0.39597 0.40627 0.41494 0.41937 Eigenvalues --- 0.42836 0.43114 0.44210 0.44469 0.45093 Eigenvalues --- 0.45312 0.45958 0.46110 0.46475 0.48376 Eigenvalues --- 0.48467 0.49625 0.50652 0.50946 0.51168 Eigenvalues --- 0.52242 0.53138 0.53666 0.54552 0.55101 Eigenvalues --- 0.58927 0.64964 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.38701952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.25086260D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 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0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05699 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00009 -0.00009 -3.08224 D80 0.05914 -0.00000 0.00000 -0.00009 -0.00009 0.05906 D81 0.07005 -0.00000 0.00000 -0.00009 -0.00009 0.06996 D82 -3.07184 -0.00000 0.00000 -0.00009 -0.00009 -3.07193 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.281334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177190 5.322856 7.730772 2 9 0 -0.341232 7.439983 1.383438 3 9 0 2.915599 10.185427 4.810309 4 8 0 2.685873 5.923680 5.016330 5 1 0 1.734703 5.741362 4.992851 6 7 0 5.232857 6.059844 1.634850 7 7 0 4.966872 8.137009 2.516455 8 7 0 4.760964 7.180759 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176333 15.990333 11 6 0 5.244868 7.411643 1.444659 12 6 0 4.921539 5.954237 2.915362 13 6 0 4.395561 7.545151 4.819531 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115125 4.089766 16 6 0 1.184002 7.418068 3.178647 17 6 0 0.434385 8.130181 2.248615 18 6 0 0.408366 9.530877 2.237435 19 6 0 1.238057 10.186537 3.120792 20 6 0 2.025757 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184891 7.111528 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078918 6.425107 12.174326 27 6 0 0.735675 6.900968 13.432900 28 6 0 0.573059 8.281292 13.638889 29 6 0 0.760110 9.173042 12.568975 30 6 0 1.102900 8.687305 11.314424 31 6 0 0.218823 8.776021 14.936415 32 1 0 5.470370 7.872784 0.493097 33 1 0 4.800241 5.041103 3.478764 34 1 0 1.170424 6.336574 3.133244 35 1 0 -0.299895 10.041759 1.588204 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205000 5.356359 12.040270 39 1 0 0.594160 6.212612 14.258557 40 1 0 0.635207 10.238391 12.727948 41 1 0 1.248216 9.369644 10.485607 42 1 0 4.649532 8.594102 4.953658 43 1 0 4.966928 6.935422 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858610 5.747909 5.698567 4.235573 4.859494 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320808 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251602 10 N 9.386943 14.712255 11.615449 11.772742 11.661764 11 C 7.299925 5.586507 4.944388 4.638892 5.263151 12 C 5.578375 5.678996 5.051494 3.068094 3.810144 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116155 4.195008 3.863692 18 C 7.142333 2.379716 3.651620 5.091283 4.869487 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906569 21 C 2.834800 5.853126 2.901144 2.407519 2.683591 22 C 1.793473 6.718122 4.214786 2.887322 2.979355 23 C 1.705932 8.486930 6.657552 4.479448 4.388273 24 C 2.575773 8.617737 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319815 26 C 4.708113 10.931152 8.470074 7.353274 7.243697 27 C 6.089554 12.109493 9.480972 8.694654 8.577714 28 C 6.799369 12.318271 9.330436 9.185359 9.085957 29 C 6.343520 11.372453 8.115907 8.444487 8.374002 30 C 5.031518 10.112656 6.916195 7.057578 7.002859 31 C 8.226836 13.630181 10.573412 10.612740 10.506260 32 H 8.350516 5.895315 5.523902 5.657921 6.224625 33 H 5.003935 6.048120 5.638170 2.759276 3.490035 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780698 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259509 7.725528 5.255364 5.120912 38 H 4.417923 10.968153 8.861060 7.200733 7.077776 39 H 6.775663 12.967270 10.509125 9.480374 9.347524 40 H 7.177184 11.725291 8.239660 9.071440 9.014649 41 H 4.982831 9.439249 5.971153 6.622274 6.600869 42 H 4.952361 6.243892 2.357835 3.315273 4.078711 43 H 3.905435 6.751016 3.908962 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051124 6.984402 6.056373 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123727 16 C 4.541068 3.907106 3.596370 5.630287 12.992331 17 C 5.261970 4.540399 4.593923 6.680195 13.790670 18 C 5.973850 4.775007 5.096956 6.927516 13.765744 19 C 5.932625 4.297656 4.643828 6.191725 12.975124 20 C 5.276115 3.573328 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780676 5.884904 4.870828 1.342919 8.929898 23 C 8.508026 8.028268 6.846635 2.313014 7.792828 24 C 8.913052 8.074828 7.030642 1.348712 6.881005 25 C 10.336081 9.381715 8.394094 2.446095 5.404887 26 C 11.334425 10.550889 9.484369 3.731348 4.842388 27 C 12.654096 11.772833 10.752149 4.874927 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216897 10.946386 10.140490 4.228175 3.520372 30 C 10.846854 9.624830 8.788612 2.840127 4.845253 31 C 14.472380 13.311938 12.439169 6.480878 1.163528 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338793 4.246765 3.703477 5.833053 13.225165 35 H 6.816830 5.677020 6.109494 7.846716 14.429956 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729700 38 H 11.179950 10.610689 9.459461 4.089915 5.640754 39 H 13.449863 12.676784 11.608886 5.838484 3.496053 40 H 12.714381 11.289540 10.589799 4.864371 3.502419 41 H 10.255147 8.880043 8.148454 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827327 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859537 2.409750 18 C 5.339606 5.798333 5.148597 4.393068 2.816716 19 C 5.154026 5.614499 4.453366 3.858046 2.406985 20 C 4.620703 4.715353 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880415 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659012 4.772695 5.908833 24 C 9.078192 7.636938 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552236 10.035729 8.145405 7.335106 8.309304 27 C 12.818406 11.359417 9.380824 8.594378 9.504692 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122953 10.994109 8.713232 7.960494 8.632865 30 C 10.779400 9.622676 7.370872 6.585089 7.301250 31 C 14.462023 13.213013 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210225 34 H 4.539624 3.776840 3.834806 2.805314 2.179048 35 H 6.138608 6.762586 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703662 7.930067 6.572368 5.720983 6.872477 38 H 11.524395 9.870869 8.192042 7.386678 8.451980 39 H 13.684397 12.143353 10.262627 9.484604 10.438843 40 H 12.512078 11.533146 9.161707 8.448409 8.997734 41 H 10.076990 9.081130 6.733422 5.967467 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713437 8.313147 7.841729 6.714584 24 C 6.613577 7.707735 8.078405 7.443874 6.350730 25 C 7.919940 8.925705 9.174690 8.480106 7.460694 26 C 9.050926 10.091702 10.432509 9.805109 8.779319 27 C 10.277067 11.255664 11.504868 10.834525 9.862489 28 C 10.513566 11.392120 11.470907 10.709927 9.815241 29 C 9.562316 10.378029 10.343717 9.514398 8.658690 30 C 8.234586 9.107480 9.142522 8.330760 7.408472 31 C 11.875214 12.706055 12.722807 11.943087 11.099223 32 H 5.078572 5.339405 5.604986 5.492787 5.188213 33 H 4.337881 5.487838 6.402150 6.268395 5.287748 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579315 9.256431 8.854194 7.743556 38 H 9.098321 10.206098 10.684418 10.143411 9.078600 39 H 11.160889 12.163112 12.472079 11.842993 10.861074 40 H 9.972189 10.691179 10.516791 9.626192 8.858106 41 H 7.563362 8.369386 8.292387 7.409988 6.523697 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565238 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922680 10.077831 11.421355 33 H 4.681783 5.301906 6.654020 7.250967 8.699104 34 H 3.901882 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251449 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874217 2.723820 2.752500 2.168450 39 H 8.188764 6.904826 5.071873 4.665338 3.412386 40 H 6.965963 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765980 3.475566 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563111 13.813048 14.034329 13.027051 11.697836 33 H 9.559106 10.911674 11.471531 10.771607 9.400143 34 H 9.041979 10.324266 10.700811 9.861386 8.512473 35 H 11.271525 12.297716 12.209844 11.065966 9.919765 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315839 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342174 9.491181 9.599411 8.570637 7.283311 43 H 7.720270 8.969606 9.325624 8.504972 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090132 5.274454 3.869522 0.000000 35 H 13.418118 6.260964 7.388651 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267150 7.078662 10.179989 38 H 4.588495 12.564354 9.291099 8.960866 11.552634 39 H 2.677953 14.697669 11.630455 11.140917 13.266482 40 H 2.681273 13.366619 11.397663 10.371547 11.180652 41 H 4.606705 10.950682 8.969337 7.953793 9.056057 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701589 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550266 6.340399 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518676 10.425865 8.902700 43 H 3.318123 6.060728 7.688044 9.794606 9.031548 41 42 43 41 H 0.000000 42 H 6.540097 0.000000 43 H 6.661143 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283077106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000075 -0.000044 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1919 1875. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2574 1779. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000192 -0.000000045 -0.000000166 2 9 -0.000000492 0.000000208 0.000000236 3 9 -0.000000274 0.000000171 0.000000107 4 8 -0.000000147 0.000000137 -0.000000171 5 1 -0.000000084 0.000000077 -0.000000054 6 7 -0.000000560 0.000000387 -0.000000385 7 7 -0.000000394 0.000000339 -0.000000199 8 7 -0.000000400 0.000000290 -0.000000265 9 7 0.000000170 -0.000000086 0.000000011 10 7 0.000000762 -0.000000569 0.000000308 11 6 -0.000000432 0.000000411 -0.000000270 12 6 -0.000000140 0.000000330 -0.000000314 13 6 -0.000000206 0.000000223 -0.000000228 14 6 -0.000000127 0.000000087 0.000000008 15 6 -0.000000318 0.000000210 0.000000009 16 6 -0.000000361 0.000000167 0.000000083 17 6 -0.000000434 0.000000159 0.000000183 18 6 -0.000000507 0.000000189 0.000000265 19 6 -0.000000416 0.000000111 0.000000258 20 6 -0.000000381 0.000000121 0.000000046 21 6 -0.000000048 0.000000006 -0.000000007 22 6 0.000000090 -0.000000000 -0.000000066 23 6 0.000000299 -0.000000168 -0.000000047 24 6 0.000000275 -0.000000150 -0.000000028 25 6 0.000000412 -0.000000258 0.000000098 26 6 0.000000509 -0.000000317 0.000000073 27 6 0.000000632 -0.000000319 0.000000114 28 6 0.000000584 -0.000000407 0.000000212 29 6 0.000000427 -0.000000412 0.000000272 30 6 0.000000349 -0.000000251 0.000000181 31 6 0.000000725 -0.000000555 0.000000105 32 1 -0.000000604 0.000000480 -0.000000293 33 1 -0.000000214 0.000000285 -0.000000377 34 1 -0.000000289 0.000000168 0.000000031 35 1 -0.000000589 0.000000189 0.000000356 36 1 -0.000000071 0.000000021 0.000000033 37 1 0.000000388 -0.000000215 -0.000000078 38 1 0.000000583 -0.000000337 -0.000000045 39 1 0.000000738 -0.000000448 0.000000053 40 1 0.000000425 -0.000000391 0.000000271 41 1 0.000000249 -0.000000229 0.000000165 42 1 -0.000000204 0.000000207 -0.000000170 43 1 -0.000000115 0.000000183 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000762 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000023 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 18 19 21 77 DE= -4.09D-12 DEPred=-1.28D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00362 0.00490 0.00582 0.00958 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01773 0.01820 0.01947 0.01980 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02275 0.02333 0.02419 0.02434 Eigenvalues --- 0.02520 0.03618 0.04588 0.04897 0.05484 Eigenvalues --- 0.06029 0.06285 0.06334 0.07302 0.07667 Eigenvalues --- 0.07961 0.08070 0.09518 0.12831 0.13222 Eigenvalues --- 0.15351 0.15631 0.15726 0.15975 0.15986 Eigenvalues --- 0.16002 0.16004 0.16011 0.16074 0.16137 Eigenvalues --- 0.16359 0.17269 0.19261 0.20084 0.21978 Eigenvalues --- 0.22834 0.22856 0.23025 0.23600 0.23774 Eigenvalues --- 0.23959 0.24382 0.24624 0.24802 0.24969 Eigenvalues --- 0.25002 0.25080 0.25541 0.25717 0.25807 Eigenvalues --- 0.26379 0.27900 0.31262 0.32816 0.33839 Eigenvalues --- 0.34190 0.34627 0.34992 0.35059 0.35315 Eigenvalues --- 0.35383 0.35394 0.35488 0.35585 0.35723 Eigenvalues --- 0.35901 0.35978 0.36376 0.36964 0.38597 Eigenvalues --- 0.39488 0.39607 0.40638 0.41483 0.41938 Eigenvalues --- 0.42841 0.43113 0.44210 0.44485 0.45094 Eigenvalues --- 0.45329 0.45959 0.46109 0.46488 0.48394 Eigenvalues --- 0.48471 0.49632 0.50652 0.50943 0.51163 Eigenvalues --- 0.52238 0.53134 0.53620 0.54558 0.55094 Eigenvalues --- 0.58933 0.64968 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.57028093D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53822 0.46178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 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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=-7.650288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322856 7.730770 2 9 0 -0.341231 7.440004 1.383434 3 9 0 2.915613 10.185427 4.810312 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992849 6 7 0 5.232851 6.059831 1.634852 7 7 0 4.966876 8.136998 2.516457 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444661 12 6 0 4.921533 5.954225 2.915364 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178645 17 6 0 0.434390 8.130197 2.248613 18 6 0 0.408380 9.530893 2.237434 19 6 0 1.238073 10.186547 3.120792 20 6 0 2.025768 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078964 6.425110 12.174336 27 6 0 0.735720 6.900970 13.432911 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760064 9.173038 12.568965 30 6 0 1.102856 8.687301 11.314414 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872770 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170417 6.336585 3.133241 35 1 0 -0.299878 10.041781 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205085 5.356366 12.040288 39 1 0 0.594242 6.212617 14.258575 40 1 0 0.635126 10.238384 12.727931 41 1 0 1.248138 9.369639 10.485590 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966923 6.935410 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708112 10.931173 8.470072 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694655 8.577719 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373995 30 C 5.031517 10.112640 6.916200 7.057577 7.002851 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255365 5.120913 38 H 4.417922 10.968189 8.861055 7.200733 7.077789 39 H 6.775663 12.967299 10.509123 9.480374 9.347533 40 H 7.177183 11.725264 8.239668 9.071439 9.014637 41 H 4.982830 9.439217 5.971161 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765747 19 C 5.932626 4.297656 4.643828 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772825 10.752139 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624839 8.788621 2.840128 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224715 8.924780 7.692355 3.348816 7.729697 38 H 11.179931 10.610671 9.459440 4.089913 5.640755 39 H 13.449849 12.676770 11.608871 5.838483 3.496053 40 H 12.714393 11.289556 10.589814 4.864373 3.502419 41 H 10.255161 8.880061 8.148472 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087449 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994116 8.713242 7.960496 8.632861 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524377 9.870848 8.192019 7.386674 8.451989 39 H 13.684384 12.143338 10.262610 9.484602 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081145 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707738 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050939 10.091719 10.432526 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834536 9.862495 28 C 10.513567 11.392122 11.470911 10.709931 9.815244 29 C 9.562307 10.378018 10.343707 9.514393 8.658688 30 C 8.234577 9.107467 9.142511 8.330754 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743557 38 H 9.098342 10.206126 10.684445 10.143429 9.078608 39 H 11.160906 12.163136 12.472102 11.843009 10.861082 40 H 9.972174 10.691158 10.516772 9.626181 8.858102 41 H 7.563342 8.369360 8.292362 7.409972 6.523690 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056905 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637705 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475564 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563101 13.813040 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771612 9.400149 34 H 9.041991 10.324277 10.700811 9.861376 8.512463 35 H 11.271546 12.297735 12.209849 11.065955 9.919752 36 H 6.274999 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342160 9.491170 9.599412 8.570650 7.283324 43 H 7.720251 8.969590 9.325622 8.504984 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418122 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564337 9.291078 8.960888 11.552667 39 H 2.677953 14.697657 11.630439 11.140934 13.266511 40 H 2.681273 13.366633 11.397674 10.371530 11.180628 41 H 4.606705 10.950697 8.969351 7.953772 9.056027 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518650 10.425846 8.902722 43 H 3.318123 6.060724 7.688010 9.794581 9.031571 41 42 43 41 H 0.000000 42 H 6.540124 0.000000 43 H 6.661172 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282680903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2053 758. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000031 -0.000000144 2 9 -0.000000514 0.000000185 0.000000206 3 9 -0.000000328 0.000000113 0.000000043 4 8 -0.000000122 0.000000113 -0.000000139 5 1 -0.000000086 0.000000093 -0.000000058 6 7 -0.000000422 0.000000400 -0.000000356 7 7 -0.000000426 0.000000351 -0.000000225 8 7 -0.000000294 0.000000283 -0.000000280 9 7 0.000000170 -0.000000113 0.000000016 10 7 0.000000767 -0.000000567 0.000000305 11 6 -0.000000496 0.000000417 -0.000000290 12 6 -0.000000305 0.000000314 -0.000000331 13 6 -0.000000182 0.000000214 -0.000000197 14 6 -0.000000169 0.000000106 -0.000000062 15 6 -0.000000279 0.000000192 0.000000037 16 6 -0.000000329 0.000000145 0.000000089 17 6 -0.000000455 0.000000145 0.000000186 18 6 -0.000000511 0.000000204 0.000000249 19 6 -0.000000407 0.000000164 0.000000277 20 6 -0.000000313 0.000000171 0.000000131 21 6 -0.000000055 0.000000044 -0.000000002 22 6 0.000000088 -0.000000030 -0.000000042 23 6 0.000000310 -0.000000153 -0.000000069 24 6 0.000000289 -0.000000163 0.000000020 25 6 0.000000394 -0.000000250 0.000000061 26 6 0.000000522 -0.000000330 0.000000054 27 6 0.000000614 -0.000000363 0.000000107 28 6 0.000000585 -0.000000409 0.000000196 29 6 0.000000455 -0.000000385 0.000000246 30 6 0.000000359 -0.000000262 0.000000173 31 6 0.000000710 -0.000000537 0.000000164 32 1 -0.000000599 0.000000474 -0.000000288 33 1 -0.000000213 0.000000295 -0.000000384 34 1 -0.000000297 0.000000162 0.000000022 35 1 -0.000000599 0.000000194 0.000000344 36 1 -0.000000080 0.000000018 0.000000035 37 1 0.000000398 -0.000000195 -0.000000100 38 1 0.000000558 -0.000000318 -0.000000037 39 1 0.000000728 -0.000000455 0.000000059 40 1 0.000000434 -0.000000385 0.000000275 41 1 0.000000260 -0.000000231 0.000000179 42 1 -0.000000223 0.000000195 -0.000000177 43 1 -0.000000104 0.000000186 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 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 18 19 21 78 DE= 3.23D-11 DEPred=-7.65D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00370 0.00483 0.00577 0.00958 Eigenvalues --- 0.01213 0.01470 0.01471 0.01614 0.01737 Eigenvalues --- 0.01774 0.01820 0.01947 0.01980 0.02012 Eigenvalues --- 0.02018 0.02041 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02246 0.02271 0.02334 0.02419 0.02434 Eigenvalues --- 0.02516 0.03618 0.04589 0.04893 0.05468 Eigenvalues --- 0.05855 0.06284 0.06338 0.07225 0.07655 Eigenvalues --- 0.07962 0.08061 0.09513 0.12831 0.13223 Eigenvalues --- 0.15353 0.15624 0.15721 0.15975 0.15986 Eigenvalues --- 0.16002 0.16004 0.16011 0.16071 0.16137 Eigenvalues --- 0.16362 0.17270 0.19235 0.20100 0.21976 Eigenvalues --- 0.22826 0.22848 0.23025 0.23600 0.23773 Eigenvalues --- 0.23956 0.24381 0.24625 0.24801 0.24970 Eigenvalues --- 0.25001 0.25073 0.25540 0.25723 0.25809 Eigenvalues --- 0.26380 0.27900 0.31263 0.32817 0.33851 Eigenvalues --- 0.34191 0.34629 0.34992 0.35059 0.35315 Eigenvalues --- 0.35383 0.35394 0.35490 0.35585 0.35723 Eigenvalues --- 0.35901 0.35980 0.36386 0.36977 0.38593 Eigenvalues --- 0.39484 0.39599 0.40655 0.41477 0.41936 Eigenvalues --- 0.42847 0.43121 0.44211 0.44461 0.45096 Eigenvalues --- 0.45327 0.45958 0.46110 0.46487 0.48389 Eigenvalues --- 0.48470 0.49615 0.50646 0.50939 0.51171 Eigenvalues --- 0.52242 0.53141 0.53599 0.54544 0.55089 Eigenvalues --- 0.58931 0.64957 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.74511849D-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= 7.19984991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82545 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08181 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05910 -0.00000 0.00000 -0.00002 -0.00002 0.05907 D81 0.07000 -0.00000 0.00000 -0.00002 -0.00002 0.06998 D82 -3.07189 -0.00000 0.00000 -0.00002 -0.00002 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.748896D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322856 7.730771 2 9 0 -0.341232 7.439993 1.383437 3 9 0 2.915606 10.185427 4.810310 4 8 0 2.685869 5.923680 5.016329 5 1 0 1.734698 5.741365 4.992851 6 7 0 5.232854 6.059838 1.634851 7 7 0 4.966873 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068937 9.176331 15.990333 11 6 0 5.244868 7.411637 1.444660 12 6 0 4.921536 5.954231 2.915363 13 6 0 4.395561 7.545146 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089766 16 6 0 1.184002 7.418073 3.178646 17 6 0 0.434387 8.130189 2.248615 18 6 0 0.408373 9.530885 2.237435 19 6 0 1.238065 10.186542 3.120792 20 6 0 2.025763 9.511045 4.009957 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078940 6.425109 12.174331 27 6 0 0.735696 6.900969 13.432905 28 6 0 0.573058 8.281291 13.638888 29 6 0 0.760088 9.173040 12.568970 30 6 0 1.102879 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936414 32 1 0 5.470371 7.872777 0.493097 33 1 0 4.800237 5.041098 3.478765 34 1 0 1.170420 6.336579 3.133243 35 1 0 -0.299887 10.041770 1.588204 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205040 5.356362 12.040278 39 1 0 0.594198 6.212614 14.258565 40 1 0 0.635169 10.238388 12.727940 41 1 0 1.248179 9.369642 10.485599 42 1 0 4.649534 8.594097 4.953659 43 1 0 4.966926 6.935416 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859495 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386942 14.712254 11.615450 11.772742 11.661762 11 C 7.299923 5.586507 4.944388 4.638891 5.263151 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880472 25 C 4.013219 9.846900 7.108283 6.396278 6.319814 26 C 4.708113 10.931161 8.470073 7.353274 7.243699 27 C 6.089553 12.109501 9.480972 8.694655 8.577715 28 C 6.799368 12.318271 9.330437 9.185359 9.085956 29 C 6.343520 11.372445 8.115910 8.444487 8.373998 30 C 5.031517 10.112648 6.916198 7.057578 7.002855 31 C 8.226835 13.630181 10.573413 10.612740 10.506258 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048124 5.638170 2.759277 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032444 35 H 8.132353 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259511 7.725529 5.255364 5.120912 38 H 4.417922 10.968169 8.861058 7.200733 7.077782 39 H 6.775663 12.967282 10.509125 9.480374 9.347528 40 H 7.177183 11.725277 8.239664 9.071439 9.014643 41 H 4.982831 9.439233 5.971157 6.622274 6.600862 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541070 3.907106 3.596371 5.630287 12.992330 17 C 5.261972 4.540398 4.593924 6.680195 13.790670 18 C 5.973851 4.775007 5.096957 6.927516 13.765745 19 C 5.932625 4.297655 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334420 10.550884 9.484363 3.731348 4.842387 27 C 12.654091 11.772829 10.752144 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216900 10.946390 10.140494 4.228176 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845252 31 C 14.472379 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338795 4.246765 3.703478 5.833052 13.225163 35 H 6.816830 5.677019 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224717 8.924781 7.692356 3.348816 7.729698 38 H 11.179941 10.610680 9.459451 4.089914 5.640754 39 H 13.449856 12.676777 11.608879 5.838484 3.496052 40 H 12.714387 11.289548 10.589807 4.864372 3.502419 41 H 10.255154 8.880052 8.148462 2.473922 5.663414 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879312 7.212602 5.659011 4.772695 5.908833 24 C 9.078191 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552231 10.035724 8.145399 7.335105 8.309307 27 C 12.818402 11.359413 9.380820 8.594377 9.504694 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122956 10.994112 8.713237 7.960495 8.632863 30 C 10.779404 9.622680 7.370877 6.585090 7.301248 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834807 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872477 38 H 11.524387 9.870859 8.192031 7.386676 8.451984 39 H 13.684391 12.143346 10.262619 9.484603 10.438847 40 H 12.512084 11.533152 9.161715 8.448411 8.997731 41 H 10.076997 9.081137 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713439 8.313149 7.841730 6.714585 24 C 6.613577 7.707736 8.078407 7.443875 6.350731 25 C 7.919940 8.925706 9.174691 8.480108 7.460695 26 C 9.050931 10.091709 10.432517 9.805114 8.779322 27 C 10.277071 11.255671 11.504875 10.834530 9.862491 28 C 10.513566 11.392120 11.470909 10.709928 9.815242 29 C 9.562311 10.378023 10.343712 9.514395 8.658689 30 C 8.234581 9.107473 9.142516 8.330757 7.408471 31 C 11.875214 12.706055 12.722807 11.943089 11.099224 32 H 5.078572 5.339404 5.604986 5.492786 5.188212 33 H 4.337884 5.487841 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579317 9.256432 8.854195 7.743556 38 H 9.098330 10.206111 10.684430 10.143419 9.078603 39 H 11.160896 12.163122 12.472089 11.843000 10.861077 40 H 9.972181 10.691168 10.516781 9.626186 8.858104 41 H 7.563352 8.369373 8.292375 7.409980 6.523693 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922679 10.077830 11.421354 33 H 4.681783 5.301905 6.654018 7.250966 8.699102 34 H 3.901881 4.645472 6.324644 6.650966 8.023767 35 H 6.056905 7.134459 9.251451 8.982966 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130777 43 H 2.765979 3.475565 5.226295 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563106 13.813044 14.034329 13.027055 11.697839 33 H 9.559101 10.911669 11.471530 10.771610 9.400146 34 H 9.041984 10.324270 10.700810 9.861380 8.512468 35 H 11.271535 12.297724 12.209845 11.065960 9.919758 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491176 9.599412 8.570643 7.283317 43 H 7.720261 8.969599 9.325624 8.504978 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090130 5.274453 3.869525 0.000000 35 H 13.418119 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078662 10.179991 38 H 4.588495 12.564346 9.291089 8.960876 11.552649 39 H 2.677953 14.697663 11.630447 11.140924 13.266495 40 H 2.681273 13.366625 11.397669 10.371538 11.180640 41 H 4.606704 10.950689 8.969343 7.953782 9.056042 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518664 10.425856 8.902711 43 H 3.318123 6.060726 7.688029 9.794595 9.031559 41 42 43 41 H 0.000000 42 H 6.540110 0.000000 43 H 6.661157 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283230117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000018 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2284 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 3 cycles NFock= 3 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 0.000000124 -0.000000020 0.000000029 2 9 -0.000000525 0.000000159 0.000000187 3 9 -0.000000236 0.000000204 0.000000141 4 8 -0.000000139 0.000000111 -0.000000129 5 1 -0.000000078 0.000000088 -0.000000071 6 7 -0.000000450 0.000000392 -0.000000356 7 7 -0.000000410 0.000000359 -0.000000212 8 7 -0.000000333 0.000000273 -0.000000228 9 7 0.000000159 -0.000000292 0.000000086 10 7 0.000000785 -0.000000597 0.000000232 11 6 -0.000000481 0.000000391 -0.000000304 12 6 -0.000000266 0.000000325 -0.000000361 13 6 -0.000000176 0.000000208 -0.000000193 14 6 -0.000000191 0.000000126 0.000000014 15 6 -0.000000197 0.000000011 0.000000131 16 6 -0.000000332 0.000000158 0.000000080 17 6 -0.000000493 0.000000067 0.000000164 18 6 -0.000000653 -0.000000098 0.000000097 19 6 -0.000000415 0.000000906 0.000000255 20 6 -0.000000248 -0.000000137 0.000000203 21 6 -0.000000083 -0.000000011 0.000000082 22 6 0.000000094 0.000000027 -0.000000030 23 6 0.000000321 -0.000000072 -0.000000144 24 6 0.000000315 -0.000000122 -0.000000134 25 6 0.000000403 -0.000000296 0.000000078 26 6 0.000000551 -0.000000309 -0.000000050 27 6 0.000000657 -0.000000510 0.000000050 28 6 0.000000601 -0.000000447 0.000000141 29 6 0.000000464 -0.000000308 0.000000113 30 6 0.000000370 -0.000000339 0.000000115 31 6 0.000000635 -0.000000429 0.000000440 32 1 -0.000000597 0.000000484 -0.000000301 33 1 -0.000000216 0.000000295 -0.000000379 34 1 -0.000000298 0.000000159 0.000000023 35 1 -0.000000628 0.000000250 0.000000306 36 1 -0.000000075 -0.000000015 0.000000016 37 1 0.000000416 -0.000000088 -0.000000173 38 1 0.000000567 -0.000000256 -0.000000012 39 1 0.000000738 -0.000000448 0.000000087 40 1 0.000000410 -0.000000358 0.000000293 41 1 0.000000236 -0.000000245 0.000000208 42 1 -0.000000212 0.000000206 -0.000000179 43 1 -0.000000115 0.000000196 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000064 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 18 19 21 79 Trust test= 0.00D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00353 0.00494 0.00573 0.00958 Eigenvalues --- 0.01214 0.01470 0.01471 0.01614 0.01737 Eigenvalues --- 0.01773 0.01821 0.01947 0.01978 0.02011 Eigenvalues --- 0.02018 0.02042 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02280 0.02332 0.02420 0.02434 Eigenvalues --- 0.02521 0.03618 0.04586 0.04901 0.05494 Eigenvalues --- 0.06105 0.06279 0.06350 0.07343 0.07664 Eigenvalues --- 0.07961 0.08068 0.09521 0.12827 0.13301 Eigenvalues --- 0.15342 0.15635 0.15716 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16070 0.16137 Eigenvalues --- 0.16349 0.17289 0.19240 0.20085 0.21976 Eigenvalues --- 0.22830 0.22865 0.23026 0.23600 0.23776 Eigenvalues --- 0.23961 0.24379 0.24625 0.24789 0.24966 Eigenvalues --- 0.25000 0.25082 0.25533 0.25723 0.25810 Eigenvalues --- 0.26384 0.27893 0.31259 0.32798 0.33837 Eigenvalues --- 0.34188 0.34620 0.34992 0.35065 0.35314 Eigenvalues --- 0.35383 0.35393 0.35488 0.35584 0.35723 Eigenvalues --- 0.35908 0.35975 0.36373 0.36971 0.38588 Eigenvalues --- 0.39483 0.39582 0.40637 0.41502 0.41939 Eigenvalues --- 0.42858 0.43138 0.44200 0.44493 0.45095 Eigenvalues --- 0.45351 0.45988 0.46126 0.46542 0.48372 Eigenvalues --- 0.48482 0.49581 0.50641 0.50929 0.51129 Eigenvalues --- 0.52244 0.53146 0.53590 0.54600 0.55092 Eigenvalues --- 0.58932 0.64979 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.21598273D-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= 6.83008187D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54869 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60385 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91811 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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0.01041 D27 -3.08774 0.00000 0.00000 0.00001 0.00001 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 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-3.11905 0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00001 -0.00001 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12581 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D79 -3.08222 0.00000 0.00000 0.00011 0.00011 -3.08212 D80 0.05907 0.00000 0.00000 0.00010 0.00010 0.05918 D81 0.06998 0.00000 0.00000 0.00011 0.00011 0.07009 D82 -3.07191 0.00000 0.00000 0.00011 0.00011 -3.07180 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00795 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13994 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.887099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177153 5.322857 7.730765 2 9 0 -0.341220 7.440046 1.383416 3 9 0 2.915635 10.185425 4.810318 4 8 0 2.685837 5.923682 5.016325 5 1 0 1.734663 5.741380 4.992841 6 7 0 5.232842 6.059808 1.634859 7 7 0 4.966889 8.136976 2.516467 8 7 0 4.760957 7.180728 3.466593 9 7 0 1.865835 7.708024 8.759967 10 7 0 -0.068931 9.176320 15.990340 11 6 0 5.244879 7.411608 1.444671 12 6 0 4.921514 5.954204 2.915370 13 6 0 4.395554 7.545123 4.819539 14 6 0 2.882900 7.327503 5.122016 15 6 0 1.989008 8.115141 4.089761 16 6 0 1.184003 7.418100 3.178635 17 6 0 0.434404 8.130229 2.248600 18 6 0 0.408410 9.530925 2.237423 19 6 0 1.238106 10.186569 3.120787 20 6 0 2.025788 9.511058 4.009956 21 6 0 2.528747 7.836984 6.469165 22 6 0 2.184873 7.111530 7.599863 23 6 0 1.744768 5.481121 9.373384 24 6 0 1.628067 6.824104 9.750509 25 6 0 1.265933 7.308144 11.097400 26 6 0 1.079061 6.425117 12.174358 27 6 0 0.735819 6.900973 13.432935 28 6 0 0.573062 8.281286 13.638892 29 6 0 0.759974 9.173028 12.568948 30 6 0 1.102764 8.687294 11.314395 31 6 0 0.218827 8.776011 14.936420 32 1 0 5.470396 7.872746 0.493111 33 1 0 4.800196 5.041072 3.478768 34 1 0 1.170405 6.336606 3.133229 35 1 0 -0.299837 10.041821 1.588187 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589650 4.602994 9.983517 38 1 0 1.205264 5.356380 12.040326 39 1 0 0.594417 6.212625 14.258616 40 1 0 0.634963 10.238368 12.727898 41 1 0 1.247974 9.369628 10.485555 42 1 0 4.649541 8.594070 4.953669 43 1 0 4.966906 6.935384 5.524108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149372 0.000000 3 F 5.720047 5.466980 0.000000 4 O 2.826294 4.965929 4.272904 0.000000 5 H 2.804850 4.496966 4.601907 0.968771 0.000000 6 N 6.858600 5.747908 5.698570 4.235572 4.859495 7 N 6.549106 5.472252 3.696693 4.043656 4.724256 8 N 5.320798 5.517163 3.773462 2.878882 3.682338 9 N 2.616333 7.704311 4.779051 4.227427 4.251604 10 N 9.386940 14.712274 11.615456 11.772740 11.661764 11 C 7.299917 5.586507 4.944392 4.638893 5.263153 12 C 5.578364 5.678994 5.051496 3.068093 3.810144 13 C 4.281940 5.852777 3.026787 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592293 3.634559 2.379899 2.479230 2.552447 16 C 5.108647 2.355758 3.649525 2.804620 2.531000 17 C 6.400987 1.351476 4.116156 4.195009 3.863694 18 C 7.142345 2.379716 3.651621 5.091284 4.869489 19 C 6.766786 3.613325 2.380886 4.884792 4.848800 20 C 5.604316 4.097624 1.373747 3.783875 3.906570 21 C 2.834799 5.853128 2.901143 2.407519 2.683590 22 C 1.793473 6.718131 4.214784 2.887321 2.979356 23 C 1.705931 8.486950 6.657551 4.479446 4.388279 24 C 2.575772 8.617756 6.112430 4.933776 4.880477 25 C 4.013218 9.846920 7.108282 6.396276 6.319818 26 C 4.708111 10.931226 8.470066 7.353273 7.243722 27 C 6.089551 12.109562 9.480967 8.694653 8.577734 28 C 6.799366 12.318291 9.330441 9.185357 9.085959 29 C 6.343518 11.372421 8.115920 8.444485 8.373985 30 C 5.031516 10.112619 6.916207 7.057575 7.002839 31 C 8.226833 13.630201 10.573418 10.612738 10.506261 32 H 8.350510 5.895316 5.523908 5.657922 6.224628 33 H 5.003922 6.048118 5.638171 2.759274 3.490034 34 H 4.814412 2.562116 4.546632 2.452160 2.032446 35 H 8.132365 2.610149 4.554340 6.133959 5.850184 36 H 3.780697 6.132788 2.228955 3.386122 3.642836 37 H 2.436853 9.259528 7.725527 5.255363 5.120918 38 H 4.417919 10.968273 8.861042 7.200731 7.077820 39 H 6.775661 12.967372 10.509117 9.480373 9.347557 40 H 7.177182 11.725221 8.239682 9.071437 9.014619 41 H 4.982830 9.439160 5.971175 6.622271 6.600830 42 H 4.952353 6.243890 2.357836 3.315273 4.078711 43 H 3.905419 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051119 6.984399 6.056368 0.000000 10 N 15.617339 14.421684 13.570352 7.627418 0.000000 11 C 1.365166 1.323701 2.091806 8.063458 15.586124 12 C 1.322038 2.219387 1.354248 6.824396 14.361108 13 C 3.612395 2.445578 1.448022 4.685402 12.139984 14 C 4.391986 3.433241 2.507802 3.796565 11.412795 15 C 4.557784 3.368012 2.990847 4.689535 12.123736 16 C 4.541068 3.907106 3.596369 5.630295 12.992342 17 C 5.261970 4.540399 4.593922 6.680206 13.790687 18 C 5.973850 4.775007 5.096955 6.927528 13.765766 19 C 5.932626 4.297657 4.643828 6.191735 12.975143 20 C 5.276117 3.573330 3.634121 5.083220 12.166738 21 C 5.817301 4.653853 3.798535 2.388276 9.959645 22 C 6.780671 5.884901 4.870824 1.342919 8.929899 23 C 8.508014 8.028259 6.846623 2.313014 7.792823 24 C 8.913042 8.074820 7.030632 1.348711 6.881004 25 C 10.336073 9.381708 8.394085 2.446095 5.404887 26 C 11.334390 10.550855 9.484329 3.731345 4.842388 27 C 12.654065 11.772804 10.752115 4.874924 3.516411 28 C 13.066955 11.959719 11.055559 5.079744 2.596641 29 C 12.216914 10.946410 10.140513 4.228179 3.520372 30 C 10.846873 9.624856 8.788636 2.840132 4.845253 31 C 14.472375 13.311938 12.439165 6.480880 1.163528 32 H 2.155636 2.101739 3.134292 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604103 14.048064 34 H 4.338793 4.246765 3.703476 5.833060 13.225174 35 H 6.816828 5.677019 6.109493 7.846731 14.429983 36 H 6.332068 4.818020 4.218406 2.561478 9.747520 37 H 9.224708 8.924775 7.692347 3.348815 7.729691 38 H 11.179890 10.610628 9.459393 4.089907 5.640755 39 H 13.449817 12.676738 11.608835 5.838481 3.496053 40 H 12.714416 11.289586 10.589843 4.864377 3.502419 41 H 10.255189 8.880096 8.148507 2.473930 5.663415 42 H 4.216304 2.499919 2.054591 4.798125 12.017117 43 H 3.995449 3.238784 2.082301 4.548011 11.828925 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371371 3.303209 1.557874 0.000000 15 C 4.253487 3.827327 2.578557 1.576377 0.000000 16 C 4.415585 4.022598 3.608706 2.582865 1.401446 17 C 4.929847 5.031285 4.758443 3.859536 2.409750 18 C 5.339606 5.798332 5.148596 4.393068 2.816717 19 C 5.154028 5.614500 4.453366 3.858046 2.406986 20 C 4.620706 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679706 2.508269 1.483173 2.455657 22 C 6.880412 5.547349 3.578451 2.583333 3.656010 23 C 8.879304 7.212591 5.659000 4.772693 5.908839 24 C 9.078184 7.636927 5.700291 4.821925 5.817312 25 C 10.441163 9.063225 7.018706 6.190329 7.090916 26 C 11.552203 10.035690 8.145362 7.335098 8.309326 27 C 12.818378 11.359383 9.380788 8.594373 9.504713 28 C 13.087446 11.803317 9.640248 8.875935 9.654968 29 C 12.122974 10.994127 8.713258 7.960500 8.632859 30 C 10.779422 9.622695 7.370901 6.585095 7.301241 31 C 14.462022 13.213006 11.014146 10.272195 11.010009 32 H 1.081191 3.138377 4.469966 5.330965 5.011457 33 H 3.155112 1.079790 2.869090 3.406473 4.210224 34 H 4.539624 3.776839 3.834806 2.805314 2.179048 35 H 6.138607 6.762584 6.222687 5.475882 3.899844 36 H 6.016496 5.296077 2.919233 2.195637 2.687923 37 H 9.703654 7.930056 6.572358 5.720982 6.872483 38 H 11.524337 9.870802 8.191967 7.386664 8.452011 39 H 13.684353 12.143302 10.262571 9.484596 10.438872 40 H 12.512119 11.533183 9.161755 8.448420 8.997719 41 H 10.077036 9.081174 6.733484 5.967478 6.559653 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769602 2.373854 1.377896 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579300 4.720745 5.027216 4.289281 3.017151 22 C 4.543455 5.721705 6.145328 5.514921 4.320935 23 C 6.514696 7.713454 8.313164 7.841741 6.714591 24 C 6.613589 7.707751 8.078422 7.443887 6.350737 25 C 7.919952 8.925723 9.174710 8.480122 7.460703 26 C 9.050971 10.091762 10.432569 9.805150 8.779339 27 C 10.277108 11.255721 11.504925 10.834565 9.862509 28 C 10.513578 11.392138 11.470929 10.709945 9.815252 29 C 9.562298 10.378005 10.343698 9.514390 8.658689 30 C 8.234564 9.107451 9.142497 8.330747 7.408468 31 C 11.875226 12.706073 12.722828 11.943106 11.099236 32 H 5.078573 5.339406 5.604987 5.492789 5.188216 33 H 4.337879 5.487836 6.402148 6.268395 5.287748 34 H 1.082532 2.131044 3.403936 3.850578 3.402568 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375350 8.579331 9.256446 8.854205 7.743561 38 H 9.098390 10.206192 10.684508 10.143470 9.078627 39 H 11.160948 12.163194 12.472160 11.843048 10.861101 40 H 9.972150 10.691125 10.516742 9.626165 8.858098 41 H 7.563308 8.369314 8.292319 7.409945 6.523678 42 H 4.067383 5.029903 5.122780 4.187290 2.935224 43 H 4.477121 5.718407 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820890 2.448939 0.000000 24 C 3.550264 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557249 1.476330 0.000000 26 C 6.053445 4.756048 3.029810 2.517071 1.405168 27 C 7.251538 6.014051 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235301 4.284383 2.808248 29 C 6.490064 5.565242 4.981127 3.770229 2.428835 30 C 5.121788 4.177528 3.802531 2.488606 1.405620 31 C 8.826773 7.775661 6.643204 5.717480 4.241360 32 H 6.660915 7.866386 9.922672 10.077825 11.421350 33 H 4.681781 5.301899 6.654005 7.250954 8.699091 34 H 3.901883 4.645478 6.324656 6.650977 8.023779 35 H 6.056908 7.134469 9.251469 8.982985 10.017473 36 H 1.083841 2.089329 4.482140 3.886727 4.940215 37 H 4.867367 3.511246 1.080477 2.233628 2.943359 38 H 6.240420 4.874208 2.723822 2.752497 2.168449 39 H 8.188756 6.904822 5.071873 4.665336 3.412386 40 H 6.965975 6.202909 5.925861 4.637704 3.412164 41 H 4.485618 3.782063 4.074826 2.676650 2.150441 42 H 2.714345 3.908306 6.136940 5.939003 7.130768 43 H 2.765978 3.475557 5.226278 5.387272 6.700578 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795318 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563081 13.813022 14.034327 13.027073 11.697858 33 H 9.559065 10.911637 11.471520 10.771621 9.400159 34 H 9.042024 10.324306 10.700820 9.861365 8.512449 35 H 11.271599 12.297787 12.209871 11.065944 9.919736 36 H 6.274994 7.346102 7.333729 6.231875 4.931450 37 H 2.894929 4.231810 5.284415 5.315828 4.323170 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342125 9.491140 9.599407 8.570671 7.283348 43 H 7.720204 8.969550 9.325612 8.505005 7.178315 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892498 4.169136 0.000000 34 H 12.090141 5.274454 3.869520 0.000000 35 H 13.418145 6.260963 7.388649 4.275206 0.000000 36 H 8.652557 6.856888 5.466865 4.527234 5.863935 37 H 6.620005 10.761936 7.267137 7.078674 10.180008 38 H 4.588496 12.564300 9.291029 8.960939 11.552744 39 H 2.677953 14.697629 11.630401 11.140977 13.266582 40 H 2.681273 13.366660 11.397696 10.371505 11.180593 41 H 4.606705 10.950727 8.969378 7.953736 9.055977 42 H 10.923353 4.592460 3.849912 4.529296 6.157824 43 H 10.701579 5.142283 2.792781 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559941 0.000000 38 H 6.633923 2.223917 0.000000 39 H 8.348833 4.675240 2.455015 0.000000 40 H 6.550286 6.340386 4.963044 4.307127 0.000000 41 H 4.117540 4.805162 4.304102 4.962841 2.481652 42 H 2.702925 7.112734 8.518591 10.425802 8.902763 43 H 3.318124 6.060712 7.687933 9.794522 9.031613 41 42 43 41 H 0.000000 42 H 6.540177 0.000000 43 H 6.661228 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102938 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281913169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000091 0.000053 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000192 -0.000000090 -0.000000224 2 9 -0.000000445 0.000000255 0.000000290 3 9 -0.000000317 0.000000124 0.000000033 4 8 -0.000000031 0.000000117 -0.000000182 5 1 -0.000000171 0.000000069 -0.000000041 6 7 -0.000000497 0.000000401 -0.000000384 7 7 -0.000000374 0.000000340 -0.000000232 8 7 -0.000000362 0.000000316 -0.000000294 9 7 0.000000163 0.000000022 -0.000000073 10 7 0.000000766 -0.000000566 0.000000304 11 6 -0.000000495 0.000000439 -0.000000254 12 6 -0.000000186 0.000000313 -0.000000328 13 6 -0.000000267 0.000000179 -0.000000292 14 6 -0.000000036 0.000000193 -0.000000091 15 6 -0.000000342 0.000000170 0.000000005 16 6 -0.000000356 0.000000189 0.000000061 17 6 -0.000000425 0.000000339 0.000000174 18 6 -0.000000358 0.000000330 0.000000459 19 6 -0.000000587 -0.000000363 0.000000070 20 6 -0.000000431 0.000000334 0.000000044 21 6 -0.000000038 0.000000092 -0.000000203 22 6 0.000000033 -0.000000072 0.000000082 23 6 0.000000309 -0.000000198 -0.000000046 24 6 0.000000305 -0.000000245 0.000000151 25 6 0.000000371 -0.000000245 0.000000063 26 6 0.000000511 -0.000000332 0.000000097 27 6 0.000000588 -0.000000351 0.000000116 28 6 0.000000583 -0.000000415 0.000000207 29 6 0.000000470 -0.000000378 0.000000276 30 6 0.000000361 -0.000000232 0.000000180 31 6 0.000000713 -0.000000537 0.000000168 32 1 -0.000000608 0.000000466 -0.000000276 33 1 -0.000000213 0.000000262 -0.000000361 34 1 -0.000000296 0.000000148 0.000000030 35 1 -0.000000515 0.000000126 0.000000436 36 1 -0.000000085 0.000000085 0.000000060 37 1 0.000000385 -0.000000269 -0.000000053 38 1 0.000000535 -0.000000361 -0.000000042 39 1 0.000000711 -0.000000463 0.000000066 40 1 0.000000448 -0.000000364 0.000000282 41 1 0.000000287 -0.000000202 0.000000155 42 1 -0.000000210 0.000000206 -0.000000169 43 1 -0.000000090 0.000000167 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000061 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 18 19 21 80 DE= 6.82D-12 DEPred=-1.89D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00389 0.00467 0.00563 0.00960 Eigenvalues --- 0.01218 0.01470 0.01471 0.01614 0.01737 Eigenvalues --- 0.01774 0.01824 0.01948 0.01982 0.02012 Eigenvalues --- 0.02018 0.02036 0.02083 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02221 Eigenvalues --- 0.02248 0.02269 0.02337 0.02419 0.02434 Eigenvalues --- 0.02516 0.03620 0.04592 0.04889 0.05419 Eigenvalues --- 0.05678 0.06285 0.06321 0.07142 0.07652 Eigenvalues --- 0.07962 0.08050 0.09511 0.12826 0.13236 Eigenvalues --- 0.15358 0.15617 0.15721 0.15974 0.15986 Eigenvalues --- 0.16002 0.16004 0.16012 0.16064 0.16139 Eigenvalues --- 0.16355 0.17293 0.19180 0.20081 0.21976 Eigenvalues --- 0.22830 0.22842 0.23025 0.23599 0.23781 Eigenvalues --- 0.23960 0.24379 0.24629 0.24807 0.24971 Eigenvalues --- 0.24999 0.25062 0.25541 0.25730 0.25810 Eigenvalues --- 0.26381 0.27898 0.31272 0.32837 0.33853 Eigenvalues --- 0.34184 0.34637 0.34991 0.35065 0.35318 Eigenvalues --- 0.35383 0.35393 0.35490 0.35585 0.35724 Eigenvalues --- 0.35907 0.35982 0.36394 0.36974 0.38583 Eigenvalues --- 0.39519 0.39595 0.40642 0.41486 0.41937 Eigenvalues --- 0.42846 0.43103 0.44208 0.44478 0.45098 Eigenvalues --- 0.45323 0.45973 0.46122 0.46490 0.48400 Eigenvalues --- 0.48501 0.49630 0.50657 0.50931 0.51162 Eigenvalues --- 0.52255 0.53147 0.53607 0.54571 0.55080 Eigenvalues --- 0.58931 0.64975 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.22665825D-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: 0.38004 0.61996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54869 0.00000 0.00000 -0.00000 0.00000 2.54869 R15 2.19875 0.00000 0.00000 -0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 0.00000 2.97892 R22 2.80279 0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60385 -0.00000 -0.00000 0.00000 -0.00000 2.60385 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 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0.00000 2.10493 A60 2.06973 0.00000 -0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 0.00000 2.09225 A62 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 0.00000 2.09088 A64 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 0.00000 2.09034 A69 2.09980 -0.00000 -0.00000 0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 -0.00000 0.00000 -0.00000 2.07637 A72 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 -0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 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0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.863177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177174 5.322857 7.730769 2 9 0 -0.341228 7.440014 1.383430 3 9 0 2.915617 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992847 6 7 0 5.232849 6.059825 1.634854 7 7 0 4.966879 8.136992 2.516460 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068936 9.176326 15.990335 11 6 0 5.244871 7.411625 1.444664 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327505 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178642 17 6 0 0.434393 8.130204 2.248610 18 6 0 0.408386 9.530900 2.237432 19 6 0 1.238080 10.186553 3.120791 20 6 0 2.025772 9.511050 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078985 6.425112 12.174341 27 6 0 0.735742 6.900970 13.432916 28 6 0 0.573060 8.281289 13.638890 29 6 0 0.760044 9.173035 12.568962 30 6 0 1.102835 8.687300 11.314410 31 6 0 0.218823 8.776016 14.936417 32 1 0 5.470379 7.872764 0.493102 33 1 0 4.800223 5.041088 3.478767 34 1 0 1.170414 6.336590 3.133238 35 1 0 -0.299869 10.041790 1.588198 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589675 4.602992 9.983521 38 1 0 1.205125 5.356369 12.040296 39 1 0 0.594281 6.212618 14.258584 40 1 0 0.635090 10.238380 12.727924 41 1 0 1.248101 9.369637 10.485582 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966919 6.935405 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720047 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496965 4.601907 0.968771 0.000000 6 N 6.858604 5.747910 5.698569 4.235571 4.859494 7 N 6.549109 5.472251 3.696691 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779051 4.227428 4.251602 10 N 9.386941 14.712261 11.615452 11.772741 11.661763 11 C 7.299920 5.586507 4.944391 4.638891 5.263151 12 C 5.578369 5.678998 5.051496 3.068093 3.810145 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.530999 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651621 5.091283 4.869488 19 C 6.766781 3.613325 2.380886 4.884792 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834799 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718125 4.214785 2.887321 2.979355 23 C 1.705932 8.486938 6.657551 4.479447 4.388275 24 C 2.575772 8.617744 6.112431 4.933776 4.880474 25 C 4.013218 9.846906 7.108282 6.396277 6.319815 26 C 4.708112 10.931185 8.470070 7.353273 7.243708 27 C 6.089552 12.109523 9.480970 8.694654 8.577722 28 C 6.799367 12.318278 9.330438 9.185358 9.085957 29 C 6.343519 11.372435 8.115913 8.444486 8.373993 30 C 5.031517 10.112636 6.916201 7.057577 7.002849 31 C 8.226834 13.630187 10.573415 10.612739 10.506259 32 H 8.350512 5.895315 5.523906 5.657920 6.224625 33 H 5.003928 6.048123 5.638171 2.759276 3.490036 34 H 4.814406 2.562115 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228955 3.386123 3.642836 37 H 2.436853 9.259516 7.725527 5.255364 5.120914 38 H 4.417921 10.968208 8.861051 7.200732 7.077796 39 H 6.775662 12.967316 10.509121 9.480373 9.347539 40 H 7.177183 11.725255 8.239670 9.071439 9.014634 41 H 4.982830 9.439205 5.971164 6.622273 6.600850 42 H 4.952358 6.243891 2.357836 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596370 5.630289 12.992334 17 C 5.261972 4.540398 4.593924 6.680199 13.790676 18 C 5.973852 4.775007 5.096957 6.927520 13.765752 19 C 5.932628 4.297657 4.643829 6.191729 12.975131 20 C 5.276117 3.573329 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334408 10.550873 9.484350 3.731346 4.842388 27 C 12.654081 11.772820 10.752133 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246764 3.703477 5.833055 13.225167 35 H 6.816831 5.677020 6.109495 7.846721 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224712 8.924778 7.692352 3.348815 7.729695 38 H 11.179921 10.610660 9.459429 4.089911 5.640755 39 H 13.449841 12.676763 11.608862 5.838482 3.496053 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614502 4.453366 3.858046 2.406985 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659007 4.772694 5.908835 24 C 9.078188 7.636932 5.700298 4.821926 5.817308 25 C 10.441167 9.063231 7.018712 6.190329 7.090911 26 C 11.552220 10.035711 8.145385 7.335102 8.309313 27 C 12.818393 11.359401 9.380808 8.594375 9.504701 28 C 13.087448 11.803321 9.640251 8.875935 9.654963 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622685 7.370887 6.585091 7.301245 31 C 14.462023 13.213009 11.014149 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720982 6.872479 38 H 11.524367 9.870837 8.192007 7.386671 8.451994 39 H 13.684376 12.143328 10.262601 9.484600 10.438856 40 H 12.512098 11.533164 9.161731 8.448414 8.997726 41 H 10.077013 9.081151 6.733452 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769602 2.373854 1.377896 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543451 5.721699 6.145322 5.514917 4.320932 23 C 6.514688 7.713444 8.313154 7.841734 6.714587 24 C 6.613581 7.707741 8.078411 7.443879 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460697 26 C 9.050946 10.091728 10.432535 9.805127 8.779328 27 C 10.277085 11.255689 11.504893 10.834543 9.862498 28 C 10.513570 11.392126 11.470915 10.709934 9.815245 29 C 9.562306 10.378015 10.343705 9.514392 8.658689 30 C 8.234574 9.107464 9.142508 8.330753 7.408469 31 C 11.875218 12.706061 12.722814 11.943095 11.099228 32 H 5.078572 5.339405 5.604987 5.492789 5.188215 33 H 4.337884 5.487841 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403936 3.850578 3.402568 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098352 10.206141 10.684458 10.143438 9.078612 39 H 11.160915 12.163148 12.472115 11.843018 10.861086 40 H 9.972169 10.691151 10.516765 9.626177 8.858102 41 H 7.563335 8.369350 8.292353 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550264 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029810 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444937 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488606 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681782 5.301902 6.654012 7.250961 8.699097 34 H 3.901882 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251457 8.982972 10.017458 36 H 1.083841 2.089329 4.482140 3.886727 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723820 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563096 13.813036 14.034329 13.027062 11.697847 33 H 9.559086 10.911656 11.471525 10.771614 9.400150 34 H 9.041998 10.324283 10.700813 9.861374 8.512460 35 H 11.271558 12.297747 12.209854 11.065953 9.919749 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894929 4.231811 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342152 9.491163 9.599411 8.570655 7.283330 43 H 7.720240 8.969580 9.325619 8.504988 7.178296 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090134 5.274453 3.869525 0.000000 35 H 13.418128 6.260964 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527234 5.863935 37 H 6.620010 10.761939 7.267143 7.078666 10.179997 38 H 4.588495 12.564328 9.291065 8.960899 11.552684 39 H 2.677953 14.697650 11.630429 11.140943 13.266527 40 H 2.681273 13.366639 11.397678 10.371525 11.180621 41 H 4.606705 10.950704 8.969356 7.953764 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223910 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518637 10.425836 8.902732 43 H 3.318123 6.060721 7.687992 9.794567 9.031580 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282747142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1919 1875. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000194 -0.000000091 -0.000000223 2 9 -0.000000464 0.000000248 0.000000269 3 9 -0.000000419 0.000000044 -0.000000051 4 8 -0.000000088 0.000000090 -0.000000151 5 1 -0.000000108 0.000000103 -0.000000048 6 7 -0.000000433 0.000000402 -0.000000318 7 7 -0.000000416 0.000000385 -0.000000274 8 7 -0.000000297 0.000000252 -0.000000247 9 7 0.000000158 -0.000000052 0.000000045 10 7 0.000000758 -0.000000560 0.000000326 11 6 -0.000000498 0.000000433 -0.000000282 12 6 -0.000000299 0.000000292 -0.000000374 13 6 -0.000000183 0.000000199 -0.000000222 14 6 -0.000000145 0.000000070 -0.000000121 15 6 -0.000000358 0.000000327 -0.000000051 16 6 -0.000000365 0.000000182 0.000000054 17 6 -0.000000451 0.000000130 0.000000182 18 6 -0.000000425 0.000000308 0.000000341 19 6 -0.000000393 -0.000000236 0.000000294 20 6 -0.000000311 0.000000363 0.000000132 21 6 -0.000000026 0.000000068 -0.000000078 22 6 0.000000073 -0.000000033 -0.000000018 23 6 0.000000285 -0.000000137 0.000000001 24 6 0.000000274 -0.000000209 0.000000094 25 6 0.000000400 -0.000000247 0.000000050 26 6 0.000000534 -0.000000305 0.000000049 27 6 0.000000637 -0.000000417 0.000000097 28 6 0.000000594 -0.000000410 0.000000167 29 6 0.000000448 -0.000000355 0.000000197 30 6 0.000000343 -0.000000281 0.000000179 31 6 0.000000696 -0.000000515 0.000000221 32 1 -0.000000601 0.000000470 -0.000000279 33 1 -0.000000215 0.000000296 -0.000000379 34 1 -0.000000292 0.000000159 0.000000027 35 1 -0.000000583 0.000000177 0.000000361 36 1 -0.000000083 0.000000077 0.000000047 37 1 0.000000392 -0.000000239 -0.000000077 38 1 0.000000567 -0.000000340 -0.000000032 39 1 0.000000732 -0.000000459 0.000000082 40 1 0.000000424 -0.000000373 0.000000284 41 1 0.000000255 -0.000000217 0.000000167 42 1 -0.000000220 0.000000227 -0.000000169 43 1 -0.000000094 0.000000175 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000758 RMS 0.000000311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000039 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 18 19 21 81 DE= -1.46D-11 DEPred=-2.86D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00069 0.00356 0.00496 0.00583 0.00958 Eigenvalues --- 0.01215 0.01470 0.01471 0.01615 0.01737 Eigenvalues --- 0.01774 0.01822 0.01946 0.01982 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02280 0.02335 0.02420 0.02434 Eigenvalues --- 0.02523 0.03624 0.04588 0.04902 0.05490 Eigenvalues --- 0.06117 0.06287 0.06353 0.07321 0.07676 Eigenvalues --- 0.07961 0.08090 0.09527 0.12833 0.13219 Eigenvalues --- 0.15345 0.15632 0.15735 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16068 0.16136 Eigenvalues --- 0.16357 0.17289 0.19263 0.20080 0.21978 Eigenvalues --- 0.22848 0.22859 0.23026 0.23600 0.23777 Eigenvalues --- 0.23960 0.24390 0.24629 0.24802 0.24970 Eigenvalues --- 0.24998 0.25081 0.25542 0.25727 0.25810 Eigenvalues --- 0.26400 0.27886 0.31265 0.32845 0.33848 Eigenvalues --- 0.34182 0.34627 0.34989 0.35071 0.35316 Eigenvalues --- 0.35383 0.35393 0.35489 0.35584 0.35734 Eigenvalues --- 0.35900 0.35980 0.36372 0.36975 0.38637 Eigenvalues --- 0.39517 0.39611 0.40638 0.41503 0.41938 Eigenvalues --- 0.42832 0.43126 0.44218 0.44484 0.45098 Eigenvalues --- 0.45332 0.45976 0.46117 0.46482 0.48401 Eigenvalues --- 0.48540 0.49658 0.50651 0.50932 0.51173 Eigenvalues --- 0.52246 0.53144 0.53537 0.54560 0.55080 Eigenvalues --- 0.58935 0.64994 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.19816093D-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: 0.75260 0.24740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 -0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54869 0.00000 -0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60385 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 -0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 -0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 -0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 -0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.175779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177170 5.322857 7.730768 2 9 0 -0.341227 7.440022 1.383427 3 9 0 2.915623 10.185427 4.810313 4 8 0 2.685852 5.923681 5.016326 5 1 0 1.734680 5.741373 4.992847 6 7 0 5.232847 6.059821 1.634855 7 7 0 4.966881 8.136988 2.516461 8 7 0 4.760960 7.180740 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068936 9.176325 15.990336 11 6 0 5.244872 7.411620 1.444665 12 6 0 4.921525 5.954216 2.915367 13 6 0 4.395558 7.545134 4.819535 14 6 0 2.882906 7.327504 5.122017 15 6 0 1.989006 8.115135 4.089763 16 6 0 1.184002 7.418088 3.178641 17 6 0 0.434395 8.130211 2.248608 18 6 0 0.408392 9.530907 2.237430 19 6 0 1.238088 10.186556 3.120790 20 6 0 2.025777 9.511053 4.009956 21 6 0 2.528753 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744780 5.481120 9.373387 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079004 6.425113 12.174346 27 6 0 0.735761 6.900971 13.432921 28 6 0 0.573060 8.281288 13.638890 29 6 0 0.760026 9.173033 12.568958 30 6 0 1.102817 8.687298 11.314406 31 6 0 0.218823 8.776015 14.936417 32 1 0 5.470382 7.872759 0.493103 33 1 0 4.800217 5.041084 3.478768 34 1 0 1.170411 6.336594 3.133237 35 1 0 -0.299861 10.041798 1.588196 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205160 5.356371 12.040304 39 1 0 0.594315 6.212620 14.258592 40 1 0 0.635057 10.238377 12.727917 41 1 0 1.248069 9.369634 10.485575 42 1 0 4.649538 8.594083 4.953663 43 1 0 4.966916 6.935399 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235571 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724255 8 N 5.320802 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704305 4.779053 4.227428 4.251601 10 N 9.386941 14.712263 11.615455 11.772742 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263152 12 C 5.578368 5.678998 5.051496 3.068093 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108644 2.355758 3.649524 2.804620 2.531000 17 C 6.400983 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651620 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575772 8.617747 6.112433 4.933777 4.880474 25 C 4.013218 9.846909 7.108284 6.396277 6.319815 26 C 4.708112 10.931195 8.470071 7.353274 7.243710 27 C 6.089552 12.109532 9.480971 8.694655 8.577724 28 C 6.799367 12.318280 9.330441 9.185359 9.085956 29 C 6.343519 11.372430 8.115917 8.444486 8.373989 30 C 5.031517 10.112631 6.916204 7.057577 7.002845 31 C 8.226834 13.630189 10.573417 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224626 33 H 5.003926 6.048124 5.638171 2.759276 3.490037 34 H 4.814408 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259520 7.725529 5.255364 5.120914 38 H 4.417921 10.968224 8.861051 7.200733 7.077801 39 H 6.775662 12.967329 10.509122 9.480374 9.347542 40 H 7.177183 11.725245 8.239675 9.071438 9.014628 41 H 4.982830 9.439192 5.971168 6.622272 6.600843 42 H 4.952356 6.243891 2.357835 3.315273 4.078711 43 H 3.905425 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056370 0.000000 10 N 15.617341 14.421685 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541070 3.907106 3.596370 5.630290 12.992335 17 C 5.261972 4.540398 4.593924 6.680201 13.790678 18 C 5.973851 4.775006 5.096956 6.927522 13.765755 19 C 5.932626 4.297656 4.643828 6.191731 12.975134 20 C 5.276116 3.573328 3.634121 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508018 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336076 9.381712 8.394089 2.446095 5.404887 26 C 11.334404 10.550869 9.484346 3.731346 4.842388 27 C 12.654077 11.772817 10.752129 4.874925 3.516411 28 C 13.066958 11.959721 11.055562 5.079744 2.596641 29 C 12.216908 10.946402 10.140505 4.228177 3.520372 30 C 10.846866 9.624847 8.788627 2.840130 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833055 13.225167 35 H 6.816830 5.677019 6.109494 7.846723 14.429969 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924778 7.692351 3.348815 7.729695 38 H 11.179914 10.610653 9.459421 4.089910 5.640755 39 H 13.449836 12.676757 11.608856 5.838482 3.496053 40 H 12.714403 11.289569 10.589827 4.864374 3.502419 41 H 10.255173 8.880076 8.148487 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453365 3.858046 2.406984 20 C 4.620705 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659005 4.772694 5.908837 24 C 9.078187 7.636931 5.700297 4.821926 5.817310 25 C 10.441166 9.063230 7.018711 6.190330 7.090913 26 C 11.552216 10.035706 8.145380 7.335102 8.309317 27 C 12.818390 11.359397 9.380803 8.594375 9.504705 28 C 13.087448 11.803320 9.640251 8.875935 9.654964 29 C 12.122966 10.994120 8.713249 7.960498 8.632860 30 C 10.779414 9.622688 7.370891 6.585092 7.301244 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930061 6.572363 5.720983 6.872481 38 H 11.524361 9.870829 8.191998 7.386670 8.451999 39 H 13.684371 12.143323 10.262595 9.484600 10.438861 40 H 12.512103 11.533169 9.161737 8.448416 8.997724 41 H 10.077019 9.081157 6.733461 5.967474 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514918 4.320934 23 C 6.514690 7.713447 8.313157 7.841737 6.714589 24 C 6.613583 7.707744 8.078415 7.443882 6.350735 25 C 7.919946 8.925714 9.174701 8.480115 7.460700 26 C 9.050952 10.091737 10.432544 9.805134 8.779332 27 C 10.277090 11.255697 11.504901 10.834549 9.862501 28 C 10.513571 11.392128 11.470918 10.709937 9.815248 29 C 9.562303 10.378012 10.343703 9.514392 8.658689 30 C 8.234571 9.107460 9.142505 8.330752 7.408469 31 C 11.875219 12.706063 12.722817 11.943098 11.099230 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375345 8.579324 9.256440 8.854201 7.743560 38 H 9.098362 10.206154 10.684472 10.143447 9.078617 39 H 11.160923 12.163160 12.472127 11.843026 10.861091 40 H 9.972163 10.691144 10.516759 9.626174 8.858101 41 H 7.563327 8.369340 8.292344 7.409961 6.523685 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681782 5.301902 6.654011 7.250959 8.699096 34 H 3.901881 4.645475 6.324650 6.650971 8.023772 35 H 6.056906 7.134464 9.251461 8.982976 10.017462 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637705 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226286 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563093 13.813033 14.034329 13.027065 11.697850 33 H 9.559081 10.911652 11.471525 10.771616 9.400153 34 H 9.042004 10.324288 10.700814 9.861371 8.512456 35 H 11.271568 12.297756 12.209857 11.065950 9.919745 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342146 9.491158 9.599411 8.570659 7.283335 43 H 7.720231 8.969574 9.325618 8.504993 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274453 3.869525 0.000000 35 H 13.418131 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856888 5.466866 4.527233 5.863934 37 H 6.620009 10.761938 7.267141 7.078668 10.180001 38 H 4.588496 12.564321 9.291057 8.960909 11.552700 39 H 2.677953 14.697645 11.630423 11.140951 13.266541 40 H 2.681273 13.366645 11.397683 10.371519 11.180613 41 H 4.606705 10.950710 8.969362 7.953756 9.056006 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701584 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518626 10.425829 8.902740 43 H 3.318124 6.060719 7.687978 9.794557 9.031589 41 42 43 41 H 0.000000 42 H 6.540147 0.000000 43 H 6.661195 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281966226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000014 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1802 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000000041 -0.000000130 2 9 -0.000000511 0.000000187 0.000000212 3 9 -0.000000233 0.000000180 0.000000125 4 8 -0.000000119 0.000000162 -0.000000134 5 1 -0.000000104 0.000000069 -0.000000060 6 7 -0.000000410 0.000000400 -0.000000406 7 7 -0.000000432 0.000000311 -0.000000203 8 7 -0.000000295 0.000000312 -0.000000276 9 7 0.000000171 -0.000000051 0.000000009 10 7 0.000000769 -0.000000572 0.000000294 11 6 -0.000000496 0.000000412 -0.000000289 12 6 -0.000000311 0.000000356 -0.000000312 13 6 -0.000000201 0.000000193 -0.000000195 14 6 -0.000000132 0.000000153 -0.000000122 15 6 -0.000000285 0.000000087 0.000000062 16 6 -0.000000309 0.000000152 0.000000107 17 6 -0.000000423 0.000000259 0.000000202 18 6 -0.000000488 0.000000240 0.000000295 19 6 -0.000000502 0.000000055 0.000000158 20 6 -0.000000417 0.000000143 0.000000063 21 6 -0.000000051 0.000000041 -0.000000026 22 6 0.000000081 -0.000000059 -0.000000023 23 6 0.000000315 -0.000000192 -0.000000083 24 6 0.000000285 -0.000000177 0.000000011 25 6 0.000000391 -0.000000250 0.000000072 26 6 0.000000521 -0.000000343 0.000000066 27 6 0.000000610 -0.000000355 0.000000115 28 6 0.000000583 -0.000000424 0.000000208 29 6 0.000000451 -0.000000375 0.000000266 30 6 0.000000365 -0.000000250 0.000000155 31 6 0.000000710 -0.000000533 0.000000169 32 1 -0.000000600 0.000000469 -0.000000288 33 1 -0.000000212 0.000000283 -0.000000378 34 1 -0.000000299 0.000000173 0.000000025 35 1 -0.000000568 0.000000161 0.000000377 36 1 -0.000000082 0.000000025 0.000000042 37 1 0.000000400 -0.000000198 -0.000000100 38 1 0.000000553 -0.000000317 -0.000000040 39 1 0.000000725 -0.000000453 0.000000055 40 1 0.000000438 -0.000000377 0.000000275 41 1 0.000000266 -0.000000226 0.000000174 42 1 -0.000000222 0.000000185 -0.000000177 43 1 -0.000000102 0.000000189 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000307 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 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 18 19 21 82 DE= 5.00D-12 DEPred=-3.18D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00368 0.00484 0.00575 0.00958 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01823 0.01947 0.01980 0.02012 Eigenvalues --- 0.02018 0.02042 0.02083 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02277 0.02336 0.02419 0.02434 Eigenvalues --- 0.02517 0.03624 0.04589 0.04896 0.05468 Eigenvalues --- 0.05859 0.06279 0.06331 0.07206 0.07663 Eigenvalues --- 0.07961 0.08061 0.09515 0.12831 0.13228 Eigenvalues --- 0.15353 0.15627 0.15716 0.15974 0.15985 Eigenvalues --- 0.16002 0.16004 0.16012 0.16070 0.16137 Eigenvalues --- 0.16360 0.17292 0.19241 0.20079 0.21974 Eigenvalues --- 0.22829 0.22841 0.23026 0.23598 0.23774 Eigenvalues --- 0.23954 0.24386 0.24631 0.24798 0.24968 Eigenvalues --- 0.24997 0.25066 0.25537 0.25734 0.25812 Eigenvalues --- 0.26396 0.27891 0.31272 0.32830 0.33857 Eigenvalues --- 0.34179 0.34628 0.34990 0.35066 0.35316 Eigenvalues --- 0.35383 0.35393 0.35492 0.35584 0.35728 Eigenvalues --- 0.35897 0.35978 0.36375 0.36986 0.38616 Eigenvalues --- 0.39507 0.39595 0.40656 0.41485 0.41937 Eigenvalues --- 0.42825 0.43109 0.44217 0.44440 0.45098 Eigenvalues --- 0.45324 0.45963 0.46113 0.46470 0.48396 Eigenvalues --- 0.48535 0.49647 0.50659 0.50920 0.51190 Eigenvalues --- 0.52265 0.53157 0.53525 0.54551 0.55083 Eigenvalues --- 0.58934 0.64952 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.84286825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18626560D-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 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 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D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 -0.00005 -0.00005 0.06999 D82 -3.07185 -0.00000 0.00000 -0.00005 -0.00005 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.345585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322856 7.730771 2 9 0 -0.341231 7.439996 1.383436 3 9 0 2.915608 10.185427 4.810311 4 8 0 2.685867 5.923680 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232853 6.059836 1.634851 7 7 0 4.966874 8.137002 2.516456 8 7 0 4.760963 7.180753 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411636 1.444660 12 6 0 4.921535 5.954230 2.915363 13 6 0 4.395561 7.545145 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989004 8.115128 4.089766 16 6 0 1.184002 7.418075 3.178646 17 6 0 0.434388 8.130191 2.248614 18 6 0 0.408374 9.530887 2.237435 19 6 0 1.238067 10.186543 3.120792 20 6 0 2.025764 9.511046 4.009957 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078946 6.425109 12.174333 27 6 0 0.735702 6.900969 13.432907 28 6 0 0.573058 8.281291 13.638889 29 6 0 0.760082 9.173039 12.568969 30 6 0 1.102873 8.687303 11.314418 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872776 0.493098 33 1 0 4.800234 5.041097 3.478765 34 1 0 1.170419 6.336581 3.133242 35 1 0 -0.299884 10.041772 1.588203 36 1 0 2.529005 8.913009 6.599092 37 1 0 1.589688 4.602991 9.983524 38 1 0 1.205052 5.356363 12.040281 39 1 0 0.594210 6.212615 14.258568 40 1 0 0.635157 10.238387 12.727938 41 1 0 1.248168 9.369641 10.485596 42 1 0 4.649535 8.594095 4.953660 43 1 0 4.966925 6.935414 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859494 7 N 6.549112 5.472252 3.696689 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615451 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638892 5.263151 12 C 5.578373 5.678997 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863692 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388274 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931164 8.470073 7.353274 7.243701 27 C 6.089553 12.109504 9.480971 8.694655 8.577717 28 C 6.799368 12.318272 9.330437 9.185359 9.085956 29 C 6.343520 11.372444 8.115910 8.444487 8.373997 30 C 5.031517 10.112646 6.916198 7.057578 7.002854 31 C 8.226835 13.630182 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003932 6.048123 5.638170 2.759276 3.490037 34 H 4.814404 2.562115 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120913 38 H 4.417922 10.968175 8.861057 7.200733 7.077784 39 H 6.775663 12.967287 10.509124 9.480374 9.347530 40 H 7.177183 11.725274 8.239665 9.071439 9.014641 41 H 4.982831 9.439229 5.971158 6.622274 6.600860 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593924 6.680196 13.790670 18 C 5.973851 4.775007 5.096956 6.927517 13.765745 19 C 5.932626 4.297656 4.643828 6.191726 12.975125 20 C 5.276116 3.573328 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334419 10.550883 9.484362 3.731348 4.842387 27 C 12.654090 11.772828 10.752143 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216901 10.946391 10.140496 4.228176 3.520372 30 C 10.846858 9.624836 8.788617 2.840128 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833053 13.225164 35 H 6.816830 5.677020 6.109495 7.846717 14.429958 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224716 8.924781 7.692356 3.348816 7.729698 38 H 11.179939 10.610678 9.459448 4.089914 5.640755 39 H 13.449855 12.676776 11.608877 5.838483 3.496053 40 H 12.714388 11.289550 10.589809 4.864372 3.502419 41 H 10.255156 8.880054 8.148465 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017119 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552230 10.035722 8.145398 7.335104 8.309308 27 C 12.818401 11.359411 9.380818 8.594377 9.504695 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122957 10.994113 8.713238 7.960495 8.632862 30 C 10.779405 9.622681 7.370879 6.585090 7.301247 31 C 14.462024 13.213012 11.014151 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872478 38 H 11.524384 9.870856 8.192028 7.386676 8.451985 39 H 13.684389 12.143344 10.262617 9.484603 10.438848 40 H 12.512086 11.533154 9.161717 8.448411 8.997730 41 H 10.077000 9.081139 6.733435 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514685 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050934 10.091712 10.432519 9.805116 8.779322 27 C 10.277074 11.255673 11.504877 10.834532 9.862492 28 C 10.513566 11.392121 11.470909 10.709929 9.815242 29 C 9.562310 10.378022 10.343711 9.514395 8.658689 30 C 8.234580 9.107472 9.142515 8.330756 7.408470 31 C 11.875214 12.706056 12.722808 11.943089 11.099225 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402152 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854195 7.743557 38 H 9.098334 10.206115 10.684434 10.143422 9.078605 39 H 11.160899 12.163126 12.472093 11.843002 10.861078 40 H 9.972179 10.691166 10.516779 9.626185 8.858104 41 H 7.563349 8.369370 8.292371 7.409978 6.523692 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681783 5.301905 6.654017 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134459 9.251452 8.982967 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939013 7.130776 43 H 2.765979 3.475565 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813043 14.034329 13.027056 11.697841 33 H 9.559099 10.911667 11.471529 10.771610 9.400146 34 H 9.041986 10.324272 10.700810 9.861380 8.512467 35 H 11.271538 12.297727 12.209846 11.065959 9.919756 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315837 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342165 9.491174 9.599412 8.570645 7.283319 43 H 7.720259 8.969597 9.325623 8.504980 7.178286 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869524 0.000000 35 H 13.418120 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078663 10.179992 38 H 4.588495 12.564343 9.291086 8.960879 11.552654 39 H 2.677953 14.697662 11.630445 11.140927 13.266499 40 H 2.681273 13.366627 11.397670 10.371537 11.180637 41 H 4.606704 10.950691 8.969345 7.953779 9.056038 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518660 10.425854 8.902714 43 H 3.318123 6.060726 7.688024 9.794591 9.031563 41 42 43 41 H 0.000000 42 H 6.540114 0.000000 43 H 6.661161 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283062378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000044 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2613 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000173 -0.000000035 -0.000000131 2 9 -0.000000498 0.000000199 0.000000227 3 9 -0.000000301 0.000000144 0.000000078 4 8 -0.000000129 0.000000111 -0.000000153 5 1 -0.000000083 0.000000093 -0.000000055 6 7 -0.000000480 0.000000385 -0.000000364 7 7 -0.000000414 0.000000354 -0.000000216 8 7 -0.000000336 0.000000274 -0.000000278 9 7 0.000000155 -0.000000132 0.000000073 10 7 0.000000768 -0.000000575 0.000000289 11 6 -0.000000467 0.000000426 -0.000000283 12 6 -0.000000242 0.000000318 -0.000000318 13 6 -0.000000175 0.000000215 -0.000000210 14 6 -0.000000162 0.000000067 -0.000000051 15 6 -0.000000273 0.000000195 0.000000046 16 6 -0.000000375 0.000000145 0.000000049 17 6 -0.000000451 0.000000129 0.000000182 18 6 -0.000000523 0.000000177 0.000000241 19 6 -0.000000391 0.000000175 0.000000292 20 6 -0.000000342 0.000000176 0.000000082 21 6 -0.000000053 0.000000030 0.000000024 22 6 0.000000093 -0.000000034 -0.000000063 23 6 0.000000300 -0.000000130 -0.000000054 24 6 0.000000290 -0.000000153 -0.000000025 25 6 0.000000407 -0.000000269 0.000000068 26 6 0.000000528 -0.000000321 0.000000026 27 6 0.000000641 -0.000000427 0.000000085 28 6 0.000000593 -0.000000421 0.000000169 29 6 0.000000451 -0.000000352 0.000000185 30 6 0.000000356 -0.000000282 0.000000154 31 6 0.000000679 -0.000000490 0.000000281 32 1 -0.000000600 0.000000478 -0.000000293 33 1 -0.000000214 0.000000291 -0.000000382 34 1 -0.000000292 0.000000161 0.000000029 35 1 -0.000000603 0.000000199 0.000000340 36 1 -0.000000077 0.000000032 0.000000030 37 1 0.000000397 -0.000000182 -0.000000105 38 1 0.000000574 -0.000000312 -0.000000034 39 1 0.000000734 -0.000000456 0.000000076 40 1 0.000000421 -0.000000370 0.000000283 41 1 0.000000248 -0.000000232 0.000000179 42 1 -0.000000215 0.000000215 -0.000000171 43 1 -0.000000112 0.000000184 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000307 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 0.000000015 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 18 19 21 83 DE= -1.14D-11 DEPred=-4.35D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00070 0.00358 0.00492 0.00580 0.00957 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01823 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02283 0.02336 0.02420 0.02434 Eigenvalues --- 0.02520 0.03625 0.04588 0.04901 0.05487 Eigenvalues --- 0.06038 0.06281 0.06346 0.07295 0.07671 Eigenvalues --- 0.07961 0.08072 0.09517 0.12831 0.13216 Eigenvalues --- 0.15346 0.15632 0.15719 0.15975 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16070 0.16135 Eigenvalues --- 0.16356 0.17292 0.19263 0.20081 0.21975 Eigenvalues --- 0.22828 0.22853 0.23025 0.23598 0.23770 Eigenvalues --- 0.23956 0.24386 0.24631 0.24792 0.24965 Eigenvalues --- 0.24997 0.25076 0.25532 0.25733 0.25812 Eigenvalues --- 0.26403 0.27887 0.31260 0.32814 0.33844 Eigenvalues --- 0.34176 0.34620 0.34988 0.35068 0.35314 Eigenvalues --- 0.35383 0.35393 0.35491 0.35584 0.35729 Eigenvalues --- 0.35898 0.35976 0.36368 0.36986 0.38621 Eigenvalues --- 0.39496 0.39596 0.40651 0.41492 0.41938 Eigenvalues --- 0.42828 0.43116 0.44215 0.44453 0.45100 Eigenvalues --- 0.45327 0.45971 0.46117 0.46483 0.48406 Eigenvalues --- 0.48537 0.49637 0.50661 0.50928 0.51166 Eigenvalues --- 0.52257 0.53155 0.53476 0.54574 0.55083 Eigenvalues --- 0.58937 0.64966 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.65593447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.98293524D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 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-3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08222 0.00000 0.00000 0.00007 0.00007 -3.08215 D80 0.05908 0.00000 0.00000 0.00006 0.00006 0.05915 D81 0.06999 0.00000 0.00000 0.00007 0.00007 0.07006 D82 -3.07190 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.982008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322857 7.730767 2 9 0 -0.341226 7.440030 1.383425 3 9 0 2.915628 10.185426 4.810314 4 8 0 2.685848 5.923681 5.016325 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059817 1.634855 7 7 0 4.966883 8.136985 2.516462 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990337 11 6 0 5.244874 7.411617 1.444666 12 6 0 4.921522 5.954212 2.915367 13 6 0 4.395557 7.545131 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434397 8.130216 2.248607 18 6 0 0.408398 9.530913 2.237429 19 6 0 1.238094 10.186560 3.120789 20 6 0 2.025781 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184880 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079021 6.425114 12.174350 27 6 0 0.735778 6.900972 13.432925 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760009 9.173032 12.568954 30 6 0 1.102801 8.687297 11.314403 31 6 0 0.218823 8.776014 14.936418 32 1 0 5.470385 7.872756 0.493105 33 1 0 4.800211 5.041080 3.478767 34 1 0 1.170409 6.336598 3.133235 35 1 0 -0.299854 10.041806 1.588195 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589664 4.602993 9.983520 38 1 0 1.205191 5.356374 12.040311 39 1 0 0.594345 6.212622 14.258600 40 1 0 0.635028 10.238374 12.727911 41 1 0 1.248040 9.369632 10.485568 42 1 0 4.649540 8.594078 4.953665 43 1 0 4.966913 6.935394 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149368 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472252 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578368 5.678998 5.051496 3.068093 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486943 6.657553 4.479448 4.388276 24 C 2.575772 8.617749 6.112433 4.933777 4.880474 25 C 4.013218 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931203 8.470070 7.353274 7.243713 27 C 6.089552 12.109540 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372426 8.115918 8.444486 8.373987 30 C 5.031517 10.112626 6.916205 7.057577 7.002842 31 C 8.226834 13.630191 10.573418 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032446 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968238 8.861049 7.200733 7.077806 39 H 6.775662 12.967341 10.509121 9.480375 9.347546 40 H 7.177182 11.725236 8.239677 9.071438 9.014624 41 H 4.982830 9.439181 5.971170 6.622272 6.600838 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905424 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123733 16 C 4.541069 3.907106 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096956 6.927523 13.765757 19 C 5.932625 4.297655 4.643828 6.191732 12.975136 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929899 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334401 10.550865 9.484341 3.731346 4.842388 27 C 12.654074 11.772813 10.752125 4.874925 3.516411 28 C 13.066958 11.959721 11.055561 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677019 6.109494 7.846725 14.429971 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224712 8.924777 7.692351 3.348815 7.729694 38 H 11.179908 10.610646 9.459413 4.089909 5.640755 39 H 13.449831 12.676752 11.608850 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255178 8.880082 8.148493 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090913 26 C 11.552213 10.035703 8.145375 7.335101 8.309320 27 C 12.818387 11.359394 9.380799 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875936 9.654965 29 C 12.122969 10.994123 8.713252 7.960499 8.632859 30 C 10.779417 9.622691 7.370894 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524354 9.870822 8.191989 7.386669 8.452003 39 H 13.684367 12.143318 10.262588 9.484599 10.438864 40 H 12.512108 11.533174 9.161743 8.448417 8.997722 41 H 10.077024 9.081163 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313159 7.841738 6.714589 24 C 6.613584 7.707746 8.078416 7.443883 6.350735 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050957 10.091744 10.432551 9.805138 8.779334 27 C 10.277095 11.255703 11.504908 10.834553 9.862504 28 C 10.513572 11.392130 11.470920 10.709939 9.815249 29 C 9.562300 10.378009 10.343700 9.514390 8.658689 30 C 8.234568 9.107456 9.142502 8.330750 7.408469 31 C 11.875220 12.706065 12.722819 11.943099 11.099231 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743561 38 H 9.098371 10.206165 10.684482 10.143453 9.078620 39 H 11.160930 12.163169 12.472136 11.843032 10.861094 40 H 9.972158 10.691137 10.516752 9.626170 8.858099 41 H 7.563320 8.369331 8.292335 7.409955 6.523683 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650972 8.023774 35 H 6.056907 7.134465 9.251463 8.982978 10.017464 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226285 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563090 13.813030 14.034328 13.027068 11.697852 33 H 9.559078 10.911649 11.471524 10.771618 9.400156 34 H 9.042009 10.324293 10.700815 9.861368 8.512453 35 H 11.271577 12.297764 12.209860 11.065946 9.919741 36 H 6.274997 7.346104 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491153 9.599410 8.570663 7.283339 43 H 7.720224 8.969567 9.325618 8.504997 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418134 6.260963 7.388652 4.275206 0.000000 36 H 8.652556 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078669 10.180003 38 H 4.588496 12.564315 9.291050 8.960918 11.552713 39 H 2.677953 14.697641 11.630417 11.140958 13.266552 40 H 2.681273 13.366649 11.397688 10.371513 11.180605 41 H 4.606705 10.950715 8.969367 7.953749 9.055995 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701584 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518616 10.425821 8.902748 43 H 3.318124 6.060717 7.687965 9.794548 9.031597 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281920790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000056 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2507 1692. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3229. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000161 -0.000000033 -0.000000129 2 9 -0.000000512 0.000000185 0.000000206 3 9 -0.000000328 0.000000104 0.000000035 4 8 -0.000000108 0.000000124 -0.000000141 5 1 -0.000000096 0.000000088 -0.000000056 6 7 -0.000000422 0.000000399 -0.000000363 7 7 -0.000000408 0.000000353 -0.000000228 8 7 -0.000000301 0.000000283 -0.000000283 9 7 0.000000164 -0.000000112 0.000000001 10 7 0.000000767 -0.000000567 0.000000304 11 6 -0.000000509 0.000000414 -0.000000287 12 6 -0.000000293 0.000000320 -0.000000336 13 6 -0.000000205 0.000000207 -0.000000201 14 6 -0.000000146 0.000000124 -0.000000082 15 6 -0.000000281 0.000000165 0.000000053 16 6 -0.000000307 0.000000159 0.000000102 17 6 -0.000000456 0.000000153 0.000000184 18 6 -0.000000504 0.000000206 0.000000265 19 6 -0.000000430 0.000000177 0.000000243 20 6 -0.000000319 0.000000163 0.000000150 21 6 -0.000000065 0.000000069 -0.000000024 22 6 0.000000077 -0.000000043 -0.000000018 23 6 0.000000315 -0.000000152 -0.000000082 24 6 0.000000306 -0.000000179 0.000000042 25 6 0.000000380 -0.000000249 0.000000058 26 6 0.000000528 -0.000000327 0.000000054 27 6 0.000000605 -0.000000362 0.000000107 28 6 0.000000585 -0.000000415 0.000000193 29 6 0.000000462 -0.000000383 0.000000251 30 6 0.000000359 -0.000000266 0.000000176 31 6 0.000000714 -0.000000541 0.000000159 32 1 -0.000000602 0.000000470 -0.000000285 33 1 -0.000000212 0.000000294 -0.000000381 34 1 -0.000000301 0.000000157 0.000000022 35 1 -0.000000594 0.000000189 0.000000351 36 1 -0.000000080 0.000000017 0.000000037 37 1 0.000000402 -0.000000191 -0.000000109 38 1 0.000000548 -0.000000312 -0.000000031 39 1 0.000000727 -0.000000453 0.000000058 40 1 0.000000436 -0.000000384 0.000000276 41 1 0.000000265 -0.000000228 0.000000182 42 1 -0.000000222 0.000000189 -0.000000180 43 1 -0.000000102 0.000000186 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000013 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 18 19 21 84 DE= 4.05D-11 DEPred=-6.98D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00367 0.00486 0.00575 0.00958 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01824 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02042 0.02083 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02281 0.02337 0.02419 0.02434 Eigenvalues --- 0.02517 0.03625 0.04590 0.04898 0.05473 Eigenvalues --- 0.05886 0.06280 0.06339 0.07215 0.07660 Eigenvalues --- 0.07961 0.08058 0.09512 0.12831 0.13213 Eigenvalues --- 0.15350 0.15625 0.15715 0.15975 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16067 0.16136 Eigenvalues --- 0.16359 0.17295 0.19238 0.20092 0.21973 Eigenvalues --- 0.22815 0.22846 0.23025 0.23598 0.23770 Eigenvalues --- 0.23952 0.24384 0.24633 0.24789 0.24965 Eigenvalues --- 0.24997 0.25072 0.25528 0.25738 0.25815 Eigenvalues --- 0.26399 0.27886 0.31261 0.32807 0.33849 Eigenvalues --- 0.34175 0.34622 0.34988 0.35066 0.35314 Eigenvalues --- 0.35383 0.35393 0.35491 0.35584 0.35726 Eigenvalues --- 0.35901 0.35977 0.36379 0.36994 0.38610 Eigenvalues --- 0.39495 0.39586 0.40664 0.41477 0.41937 Eigenvalues --- 0.42831 0.43124 0.44208 0.44431 0.45101 Eigenvalues --- 0.45328 0.45970 0.46119 0.46483 0.48414 Eigenvalues --- 0.48524 0.49612 0.50657 0.50929 0.51151 Eigenvalues --- 0.52254 0.53153 0.53459 0.54563 0.55078 Eigenvalues --- 0.58937 0.64960 1.25631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.08582162D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16247765D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 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D81 0.07006 -0.00000 0.00000 -0.00006 -0.00006 0.07000 D82 -3.07183 -0.00000 0.00000 -0.00006 -0.00006 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.808281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322857 7.730770 2 9 0 -0.341230 7.440002 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741368 4.992850 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136999 2.516458 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411632 1.444661 12 6 0 4.921533 5.954226 2.915365 13 6 0 4.395560 7.545143 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434390 8.130196 2.248612 18 6 0 0.408379 9.530892 2.237433 19 6 0 1.238072 10.186546 3.120791 20 6 0 2.025767 9.511047 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078960 6.425110 12.174336 27 6 0 0.735716 6.900969 13.432910 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760069 9.173038 12.568966 30 6 0 1.102860 8.687302 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872771 0.493099 33 1 0 4.800230 5.041094 3.478766 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299878 10.041779 1.588201 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589685 4.602991 9.983523 38 1 0 1.205077 5.356365 12.040286 39 1 0 0.594234 6.212616 14.258574 40 1 0 0.635134 10.238384 12.727933 41 1 0 1.248145 9.369639 10.485591 42 1 0 4.649535 8.594092 4.953660 43 1 0 4.966923 6.935411 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772741 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931171 8.470073 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694654 8.577718 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372441 8.115912 8.444486 8.373995 30 C 5.031517 10.112643 6.916200 7.057577 7.002852 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523903 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968186 8.861055 7.200733 7.077788 39 H 6.775663 12.967297 10.509124 9.480374 9.347532 40 H 7.177183 11.725267 8.239667 9.071439 9.014638 41 H 4.982830 9.439221 5.971161 6.622273 6.600856 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775006 5.096956 6.927518 13.765748 19 C 5.932625 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550880 9.484358 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179933 10.610672 9.459442 4.089913 5.640755 39 H 13.449850 12.676771 11.608872 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473923 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659009 4.772694 5.908835 24 C 9.078189 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818399 11.359408 9.380815 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713240 7.960496 8.632862 30 C 10.779407 9.622682 7.370882 6.585090 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872478 38 H 11.524379 9.870850 8.192021 7.386674 8.451989 39 H 13.684385 12.143338 10.262611 9.484602 10.438851 40 H 12.512090 11.533158 9.161722 8.448412 8.997729 41 H 10.077004 9.081143 6.733441 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050938 10.091718 10.432525 9.805120 8.779325 27 C 10.277077 11.255679 11.504883 10.834536 9.862494 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562309 10.378020 10.343709 9.514394 8.658689 30 C 8.234578 9.107469 9.142513 8.330756 7.408470 31 C 11.875215 12.706058 12.722811 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337883 5.487840 6.402152 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098340 10.206124 10.684443 10.143428 9.078607 39 H 11.160904 12.163134 12.472101 11.843008 10.861081 40 H 9.972176 10.691161 10.516775 9.626183 8.858103 41 H 7.563344 8.369363 8.292365 7.409974 6.523691 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027058 11.697843 33 H 9.559094 10.911663 11.471528 10.771611 9.400148 34 H 9.041990 10.324276 10.700811 9.861378 8.512464 35 H 11.271545 12.297734 12.209849 11.065957 9.919754 36 H 6.275000 7.346106 7.333727 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315835 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342161 9.491171 9.599412 8.570648 7.283323 43 H 7.720252 8.969591 9.325622 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418123 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267145 7.078664 10.179995 38 H 4.588495 12.564338 9.291079 8.960886 11.552665 39 H 2.677953 14.697658 11.630439 11.140932 13.266509 40 H 2.681273 13.366632 11.397673 10.371532 11.180632 41 H 4.606704 10.950696 8.969349 7.953774 9.056031 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518652 10.425848 8.902720 43 H 3.318123 6.060723 7.688013 9.794583 9.031569 41 42 43 41 H 0.000000 42 H 6.540121 0.000000 43 H 6.661169 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283042109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000178 -0.000000051 -0.000000146 2 9 -0.000000494 0.000000207 0.000000234 3 9 -0.000000273 0.000000168 0.000000096 4 8 -0.000000117 0.000000133 -0.000000144 5 1 -0.000000104 0.000000074 -0.000000058 6 7 -0.000000469 0.000000400 -0.000000382 7 7 -0.000000418 0.000000323 -0.000000219 8 7 -0.000000337 0.000000295 -0.000000241 9 7 0.000000173 -0.000000090 0.000000015 10 7 0.000000767 -0.000000573 0.000000296 11 6 -0.000000467 0.000000420 -0.000000289 12 6 -0.000000247 0.000000338 -0.000000334 13 6 -0.000000197 0.000000202 -0.000000215 14 6 -0.000000144 0.000000142 -0.000000055 15 6 -0.000000304 0.000000146 0.000000020 16 6 -0.000000336 0.000000174 0.000000093 17 6 -0.000000432 0.000000214 0.000000187 18 6 -0.000000495 0.000000195 0.000000288 19 6 -0.000000469 0.000000094 0.000000195 20 6 -0.000000382 0.000000131 0.000000071 21 6 -0.000000043 0.000000011 -0.000000018 22 6 0.000000089 -0.000000013 -0.000000046 23 6 0.000000303 -0.000000182 -0.000000062 24 6 0.000000276 -0.000000144 -0.000000009 25 6 0.000000406 -0.000000256 0.000000083 26 6 0.000000521 -0.000000334 0.000000059 27 6 0.000000631 -0.000000365 0.000000109 28 6 0.000000583 -0.000000409 0.000000213 29 6 0.000000438 -0.000000380 0.000000239 30 6 0.000000355 -0.000000255 0.000000157 31 6 0.000000705 -0.000000526 0.000000185 32 1 -0.000000601 0.000000474 -0.000000289 33 1 -0.000000216 0.000000280 -0.000000373 34 1 -0.000000295 0.000000170 0.000000025 35 1 -0.000000571 0.000000176 0.000000369 36 1 -0.000000078 0.000000025 0.000000034 37 1 0.000000393 -0.000000211 -0.000000085 38 1 0.000000574 -0.000000329 -0.000000039 39 1 0.000000734 -0.000000457 0.000000064 40 1 0.000000426 -0.000000375 0.000000275 41 1 0.000000253 -0.000000228 0.000000168 42 1 -0.000000211 0.000000204 -0.000000171 43 1 -0.000000105 0.000000184 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000014 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 21 85 DE= -6.14D-11 DEPred=-4.81D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00357 0.00492 0.00580 0.00958 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01824 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02286 0.02336 0.02420 0.02434 Eigenvalues --- 0.02520 0.03626 0.04589 0.04901 0.05485 Eigenvalues --- 0.06039 0.06280 0.06341 0.07292 0.07672 Eigenvalues --- 0.07961 0.08066 0.09518 0.12831 0.13204 Eigenvalues --- 0.15342 0.15631 0.15718 0.15975 0.15984 Eigenvalues --- 0.16001 0.16004 0.16012 0.16071 0.16135 Eigenvalues --- 0.16358 0.17299 0.19265 0.20073 0.21973 Eigenvalues --- 0.22818 0.22855 0.23025 0.23597 0.23769 Eigenvalues --- 0.23953 0.24385 0.24634 0.24784 0.24963 Eigenvalues --- 0.24996 0.25075 0.25526 0.25738 0.25815 Eigenvalues --- 0.26404 0.27882 0.31259 0.32803 0.33837 Eigenvalues --- 0.34170 0.34619 0.34987 0.35065 0.35315 Eigenvalues --- 0.35383 0.35393 0.35490 0.35583 0.35725 Eigenvalues --- 0.35901 0.35977 0.36375 0.36990 0.38616 Eigenvalues --- 0.39486 0.39591 0.40671 0.41468 0.41937 Eigenvalues --- 0.42836 0.43127 0.44201 0.44423 0.45101 Eigenvalues --- 0.45332 0.45967 0.46118 0.46483 0.48432 Eigenvalues --- 0.48524 0.49609 0.50657 0.50925 0.51140 Eigenvalues --- 0.52244 0.53143 0.53431 0.54563 0.55070 Eigenvalues --- 0.58938 0.64964 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.38743728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97090382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00005 0.00005 -3.08215 D80 0.05909 0.00000 0.00000 0.00005 0.00005 0.05915 D81 0.07000 0.00000 0.00000 0.00006 0.00006 0.07006 D82 -3.07189 0.00000 0.00000 0.00006 0.00006 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.780820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322856 7.730767 2 9 0 -0.341226 7.440030 1.383425 3 9 0 2.915628 10.185426 4.810315 4 8 0 2.685848 5.923681 5.016325 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059817 1.634855 7 7 0 4.966883 8.136985 2.516462 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411617 1.444666 12 6 0 4.921522 5.954212 2.915367 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434398 8.130217 2.248607 18 6 0 0.408398 9.530913 2.237429 19 6 0 1.238094 10.186560 3.120790 20 6 0 2.025781 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184880 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079022 6.425114 12.174350 27 6 0 0.735779 6.900972 13.432925 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760009 9.173032 12.568954 30 6 0 1.102800 8.687297 11.314402 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470385 7.872756 0.493105 33 1 0 4.800211 5.041080 3.478766 34 1 0 1.170409 6.336598 3.133235 35 1 0 -0.299853 10.041806 1.588195 36 1 0 2.529007 8.913008 6.599092 37 1 0 1.589665 4.602992 9.983520 38 1 0 1.205192 5.356374 12.040312 39 1 0 0.594346 6.212622 14.258600 40 1 0 0.635027 10.238374 12.727910 41 1 0 1.248039 9.369632 10.485568 42 1 0 4.649540 8.594078 4.953665 43 1 0 4.966913 6.935393 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747909 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578368 5.678997 5.051495 3.068094 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112433 4.933777 4.880474 25 C 4.013218 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931204 8.470070 7.353274 7.243713 27 C 6.089552 12.109540 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372426 8.115918 8.444486 8.373987 30 C 5.031517 10.112625 6.916205 7.057577 7.002842 31 C 8.226834 13.630191 10.573417 10.612739 10.506257 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048122 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968239 8.861049 7.200733 7.077806 39 H 6.775662 12.967341 10.509120 9.480375 9.347546 40 H 7.177182 11.725235 8.239677 9.071438 9.014624 41 H 4.982830 9.439181 5.971170 6.622272 6.600837 42 H 4.952355 6.243891 2.357836 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541069 3.907106 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096956 6.927523 13.765756 19 C 5.932625 4.297655 4.643828 6.191731 12.975135 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334401 10.550865 9.484341 3.731346 4.842387 27 C 12.654075 11.772813 10.752126 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788631 2.840131 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677018 6.109493 7.846725 14.429971 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924777 7.692351 3.348816 7.729694 38 H 11.179908 10.610646 9.459413 4.089910 5.640755 39 H 13.449831 12.676752 11.608851 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255178 8.880082 8.148493 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017118 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063230 7.018710 6.190330 7.090913 26 C 11.552213 10.035703 8.145375 7.335101 8.309320 27 C 12.818387 11.359394 9.380799 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122969 10.994123 8.713252 7.960499 8.632859 30 C 10.779417 9.622691 7.370894 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930061 6.572362 5.720983 6.872482 38 H 11.524355 9.870822 8.191989 7.386669 8.452003 39 H 13.684367 12.143318 10.262588 9.484599 10.438864 40 H 12.512108 11.533174 9.161743 8.448417 8.997721 41 H 10.077024 9.081163 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514918 4.320934 23 C 6.514692 7.713449 8.313159 7.841738 6.714590 24 C 6.613584 7.707746 8.078416 7.443883 6.350735 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050957 10.091744 10.432551 9.805138 8.779334 27 C 10.277095 11.255703 11.504908 10.834553 9.862504 28 C 10.513572 11.392130 11.470920 10.709938 9.815248 29 C 9.562300 10.378009 10.343700 9.514390 8.658688 30 C 8.234568 9.107456 9.142502 8.330749 7.408468 31 C 11.875220 12.706064 12.722819 11.943099 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743561 38 H 9.098371 10.206166 10.684482 10.143453 9.078620 39 H 11.160930 12.163169 12.472136 11.843032 10.861094 40 H 9.972158 10.691136 10.516752 9.626170 8.858099 41 H 7.563320 8.369331 8.292334 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251463 8.982978 10.017464 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765979 3.475560 5.226285 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563090 13.813030 14.034328 13.027068 11.697852 33 H 9.559078 10.911649 11.471525 10.771619 9.400156 34 H 9.042010 10.324293 10.700815 9.861368 8.512453 35 H 11.271577 12.297764 12.209860 11.065946 9.919740 36 H 6.274997 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491153 9.599410 8.570663 7.283339 43 H 7.720224 8.969568 9.325618 8.504998 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418133 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761939 7.267141 7.078670 10.180003 38 H 4.588496 12.564316 9.291051 8.960918 11.552713 39 H 2.677953 14.697641 11.630418 11.140958 13.266552 40 H 2.681273 13.366649 11.397688 10.371513 11.180604 41 H 4.606704 10.950715 8.969367 7.953748 9.055995 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701584 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518616 10.425821 8.902748 43 H 3.318124 6.060718 7.687965 9.794548 9.031598 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282063180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000046 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000160 -0.000000045 -0.000000120 2 9 -0.000000505 0.000000188 0.000000214 3 9 -0.000000263 0.000000161 0.000000096 4 8 -0.000000096 0.000000131 -0.000000142 5 1 -0.000000110 0.000000082 -0.000000057 6 7 -0.000000419 0.000000420 -0.000000361 7 7 -0.000000414 0.000000360 -0.000000226 8 7 -0.000000297 0.000000298 -0.000000291 9 7 0.000000156 -0.000000093 0.000000036 10 7 0.000000772 -0.000000572 0.000000291 11 6 -0.000000509 0.000000390 -0.000000284 12 6 -0.000000294 0.000000309 -0.000000344 13 6 -0.000000221 0.000000199 -0.000000207 14 6 -0.000000135 0.000000151 -0.000000116 15 6 -0.000000274 0.000000086 0.000000060 16 6 -0.000000317 0.000000161 0.000000093 17 6 -0.000000440 0.000000208 0.000000202 18 6 -0.000000497 0.000000206 0.000000275 19 6 -0.000000488 0.000000147 0.000000183 20 6 -0.000000367 0.000000143 0.000000106 21 6 -0.000000050 0.000000061 -0.000000064 22 6 0.000000064 -0.000000067 0.000000012 23 6 0.000000313 -0.000000144 -0.000000070 24 6 0.000000308 -0.000000206 0.000000032 25 6 0.000000380 -0.000000265 0.000000063 26 6 0.000000530 -0.000000333 0.000000023 27 6 0.000000612 -0.000000432 0.000000081 28 6 0.000000586 -0.000000426 0.000000190 29 6 0.000000476 -0.000000340 0.000000205 30 6 0.000000374 -0.000000282 0.000000142 31 6 0.000000683 -0.000000497 0.000000267 32 1 -0.000000602 0.000000472 -0.000000280 33 1 -0.000000212 0.000000287 -0.000000378 34 1 -0.000000302 0.000000165 0.000000024 35 1 -0.000000577 0.000000175 0.000000370 36 1 -0.000000083 0.000000042 0.000000047 37 1 0.000000405 -0.000000172 -0.000000121 38 1 0.000000542 -0.000000300 -0.000000031 39 1 0.000000720 -0.000000458 0.000000072 40 1 0.000000436 -0.000000361 0.000000285 41 1 0.000000268 -0.000000225 0.000000183 42 1 -0.000000220 0.000000196 -0.000000177 43 1 -0.000000095 0.000000180 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 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 18 19 21 86 DE= 6.37D-12 DEPred=-4.78D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00377 0.00480 0.00572 0.00958 Eigenvalues --- 0.01215 0.01471 0.01471 0.01614 0.01737 Eigenvalues --- 0.01774 0.01824 0.01948 0.01980 0.02012 Eigenvalues --- 0.02019 0.02041 0.02083 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02278 0.02338 0.02419 0.02434 Eigenvalues --- 0.02515 0.03626 0.04591 0.04896 0.05453 Eigenvalues --- 0.05787 0.06283 0.06332 0.07179 0.07658 Eigenvalues --- 0.07962 0.08049 0.09511 0.12830 0.13215 Eigenvalues --- 0.15350 0.15620 0.15716 0.15975 0.15985 Eigenvalues --- 0.16002 0.16004 0.16012 0.16067 0.16136 Eigenvalues --- 0.16361 0.17300 0.19230 0.20087 0.21972 Eigenvalues --- 0.22810 0.22851 0.23025 0.23596 0.23768 Eigenvalues --- 0.23952 0.24384 0.24636 0.24793 0.24966 Eigenvalues --- 0.24996 0.25068 0.25527 0.25744 0.25818 Eigenvalues --- 0.26409 0.27886 0.31263 0.32816 0.33848 Eigenvalues --- 0.34171 0.34629 0.34987 0.35064 0.35315 Eigenvalues --- 0.35383 0.35393 0.35491 0.35583 0.35725 Eigenvalues --- 0.35904 0.35980 0.36385 0.36995 0.38614 Eigenvalues --- 0.39488 0.39584 0.40676 0.41463 0.41936 Eigenvalues --- 0.42844 0.43119 0.44205 0.44440 0.45102 Eigenvalues --- 0.45324 0.45962 0.46119 0.46473 0.48437 Eigenvalues --- 0.48518 0.49623 0.50665 0.50922 0.51144 Eigenvalues --- 0.52247 0.53145 0.53430 0.54545 0.55064 Eigenvalues --- 0.58941 0.64957 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.65615470D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24066827D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00001 -0.00001 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00009 -0.00009 -3.08224 D80 0.05915 -0.00000 0.00000 -0.00009 -0.00009 0.05906 D81 0.07006 -0.00000 0.00000 -0.00009 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-3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.276513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177189 5.322856 7.730772 2 9 0 -0.341232 7.439985 1.383437 3 9 0 2.915600 10.185427 4.810309 4 8 0 2.685872 5.923680 5.016330 5 1 0 1.734702 5.741363 4.992851 6 7 0 5.232856 6.059843 1.634850 7 7 0 4.966872 8.137008 2.516456 8 7 0 4.760963 7.180758 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176332 15.990333 11 6 0 5.244868 7.411643 1.444659 12 6 0 4.921538 5.954236 2.915363 13 6 0 4.395561 7.545150 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115125 4.089766 16 6 0 1.184002 7.418069 3.178647 17 6 0 0.434386 8.130182 2.248615 18 6 0 0.408368 9.530878 2.237435 19 6 0 1.238059 10.186537 3.120792 20 6 0 2.025758 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184891 7.111528 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078922 6.425107 12.174327 27 6 0 0.735678 6.900968 13.432901 28 6 0 0.573059 8.281292 13.638888 29 6 0 0.760106 9.173042 12.568974 30 6 0 1.102897 8.687304 11.314423 31 6 0 0.218822 8.776020 14.936414 32 1 0 5.470370 7.872783 0.493097 33 1 0 4.800240 5.041103 3.478764 34 1 0 1.170423 6.336575 3.133244 35 1 0 -0.299893 10.041761 1.588204 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589695 4.602990 9.983525 38 1 0 1.205007 5.356360 12.040271 39 1 0 0.594166 6.212613 14.258558 40 1 0 0.635200 10.238391 12.727947 41 1 0 1.248210 9.369644 10.485606 42 1 0 4.649532 8.594101 4.953659 43 1 0 4.966928 6.935421 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601907 0.968771 0.000000 6 N 6.858609 5.747909 5.698567 4.235573 4.859495 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320807 5.517164 3.773459 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615449 11.772742 11.661763 11 C 7.299924 5.586507 4.944387 4.638892 5.263152 12 C 5.578375 5.678996 5.051494 3.068094 3.810144 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116155 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869487 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887321 2.979354 23 C 1.705932 8.486931 6.657552 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931153 8.470074 7.353274 7.243697 27 C 6.089554 12.109494 9.480972 8.694654 8.577714 28 C 6.799369 12.318271 9.330436 9.185359 9.085957 29 C 6.343520 11.372452 8.115908 8.444487 8.374001 30 C 5.031518 10.112655 6.916196 7.057578 7.002858 31 C 8.226836 13.630181 10.573412 10.612740 10.506259 32 H 8.350516 5.895315 5.523902 5.657921 6.224626 33 H 5.003934 6.048120 5.638169 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120912 38 H 4.417923 10.968156 8.861059 7.200733 7.077777 39 H 6.775663 12.967272 10.509125 9.480374 9.347525 40 H 7.177184 11.725288 8.239661 9.071439 9.014647 41 H 4.982831 9.439247 5.971154 6.622274 6.600867 42 H 4.952361 6.243892 2.357835 3.315272 4.078711 43 H 3.905434 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056373 0.000000 10 N 15.617343 14.421682 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123727 16 C 4.541068 3.907106 3.596370 5.630287 12.992330 17 C 5.261970 4.540399 4.593923 6.680195 13.790670 18 C 5.973850 4.775007 5.096956 6.927516 13.765744 19 C 5.932625 4.297655 4.643828 6.191726 12.975124 20 C 5.276115 3.573327 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792828 24 C 8.913051 8.074828 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394094 2.446095 5.404887 26 C 11.334424 10.550888 9.484368 3.731348 4.842387 27 C 12.654095 11.772832 10.752148 4.874927 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216897 10.946386 10.140491 4.228175 3.520372 30 C 10.846855 9.624830 8.788613 2.840127 4.845253 31 C 14.472380 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338793 4.246765 3.703477 5.833053 13.225164 35 H 6.816829 5.677020 6.109494 7.846716 14.429956 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729700 38 H 11.179949 10.610688 9.459459 4.089915 5.640754 39 H 13.449862 12.676783 11.608885 5.838484 3.496053 40 H 12.714382 11.289541 10.589801 4.864371 3.502419 41 H 10.255148 8.880044 8.148455 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827327 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859536 2.409750 18 C 5.339605 5.798333 5.148597 4.393068 2.816716 19 C 5.154025 5.614499 4.453366 3.858046 2.406984 20 C 4.620703 4.715353 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552235 10.035729 8.145404 7.335105 8.309304 27 C 12.818406 11.359417 9.380824 8.594378 9.504693 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122953 10.994110 8.713233 7.960494 8.632864 30 C 10.779400 9.622677 7.370873 6.585089 7.301250 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210225 34 H 4.539624 3.776840 3.834806 2.805314 2.179048 35 H 6.138607 6.762585 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524394 9.870867 8.192040 7.386678 8.451980 39 H 13.684396 12.143352 10.262625 9.484604 10.438844 40 H 12.512079 11.533147 9.161708 8.448409 8.997733 41 H 10.076991 9.081131 6.733424 5.967467 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713438 8.313148 7.841730 6.714584 24 C 6.613577 7.707736 8.078406 7.443875 6.350730 25 C 7.919940 8.925705 9.174690 8.480107 7.460694 26 C 9.050927 10.091703 10.432511 9.805110 8.779319 27 C 10.277068 11.255666 11.504869 10.834526 9.862489 28 C 10.513566 11.392120 11.470908 10.709927 9.815241 29 C 9.562315 10.378028 10.343716 9.514398 8.658690 30 C 8.234585 9.107479 9.142521 8.330760 7.408472 31 C 11.875214 12.706055 12.722807 11.943087 11.099223 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337881 5.487838 6.402150 6.268395 5.287748 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854194 7.743556 38 H 9.098323 10.206100 10.684420 10.143413 9.078600 39 H 11.160890 12.163114 12.472081 11.842994 10.861074 40 H 9.972188 10.691177 10.516789 9.626191 8.858106 41 H 7.563360 8.369384 8.292385 7.409987 6.523696 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240074 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770230 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922680 10.077831 11.421355 33 H 4.681783 5.301905 6.654019 7.250967 8.699104 34 H 3.901881 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251450 8.982965 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874216 2.723820 2.752500 2.168450 39 H 8.188764 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765980 3.475565 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563110 13.813047 14.034329 13.027052 11.697836 33 H 9.559106 10.911673 11.471531 10.771607 9.400143 34 H 9.041980 10.324267 10.700810 9.861385 8.512472 35 H 11.271527 12.297717 12.209845 11.065966 9.919764 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342173 9.491180 9.599411 8.570638 7.283312 43 H 7.720269 8.969605 9.325624 8.504973 7.178279 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090131 5.274454 3.869522 0.000000 35 H 13.418118 6.260964 7.388651 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564352 9.291098 8.960868 11.552637 39 H 2.677953 14.697668 11.630454 11.140918 13.266484 40 H 2.681273 13.366620 11.397664 10.371546 11.180650 41 H 4.606704 10.950683 8.969338 7.953791 9.056055 42 H 10.923355 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340398 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518673 10.425863 8.902702 43 H 3.318123 6.060727 7.688042 9.794604 9.031550 41 42 43 41 H 0.000000 42 H 6.540099 0.000000 43 H 6.661145 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283407107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000075 -0.000044 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2855 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3373 2700. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000000039 -0.000000167 2 9 -0.000000493 0.000000210 0.000000238 3 9 -0.000000316 0.000000138 0.000000068 4 8 -0.000000152 0.000000120 -0.000000169 5 1 -0.000000075 0.000000084 -0.000000054 6 7 -0.000000556 0.000000376 -0.000000381 7 7 -0.000000393 0.000000340 -0.000000204 8 7 -0.000000401 0.000000272 -0.000000247 9 7 0.000000167 -0.000000122 0.000000012 10 7 0.000000764 -0.000000573 0.000000297 11 6 -0.000000433 0.000000420 -0.000000282 12 6 -0.000000146 0.000000338 -0.000000321 13 6 -0.000000184 0.000000227 -0.000000222 14 6 -0.000000143 0.000000062 0.000000037 15 6 -0.000000315 0.000000260 0.000000008 16 6 -0.000000373 0.000000163 0.000000066 17 6 -0.000000445 0.000000115 0.000000169 18 6 -0.000000521 0.000000163 0.000000250 19 6 -0.000000371 0.000000166 0.000000304 20 6 -0.000000343 0.000000140 0.000000077 21 6 -0.000000056 0.000000007 0.000000030 22 6 0.000000100 0.000000014 -0.000000080 23 6 0.000000298 -0.000000160 -0.000000052 24 6 0.000000279 -0.000000115 -0.000000035 25 6 0.000000414 -0.000000255 0.000000087 26 6 0.000000515 -0.000000316 0.000000071 27 6 0.000000639 -0.000000336 0.000000113 28 6 0.000000590 -0.000000409 0.000000189 29 6 0.000000427 -0.000000406 0.000000246 30 6 0.000000342 -0.000000254 0.000000182 31 6 0.000000713 -0.000000537 0.000000155 32 1 -0.000000603 0.000000480 -0.000000297 33 1 -0.000000215 0.000000290 -0.000000379 34 1 -0.000000289 0.000000160 0.000000029 35 1 -0.000000604 0.000000204 0.000000339 36 1 -0.000000070 0.000000008 0.000000024 37 1 0.000000387 -0.000000220 -0.000000075 38 1 0.000000588 -0.000000338 -0.000000042 39 1 0.000000741 -0.000000451 0.000000059 40 1 0.000000421 -0.000000390 0.000000272 41 1 0.000000245 -0.000000233 0.000000169 42 1 -0.000000205 0.000000211 -0.000000169 43 1 -0.000000121 0.000000186 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000027 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 18 19 21 87 DE= 1.77D-11 DEPred=-1.28D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00355 0.00494 0.00583 0.00959 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01825 0.01947 0.01980 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02289 0.02337 0.02420 0.02434 Eigenvalues --- 0.02522 0.03628 0.04589 0.04904 0.05490 Eigenvalues --- 0.06115 0.06280 0.06349 0.07337 0.07674 Eigenvalues --- 0.07961 0.08079 0.09524 0.12832 0.13208 Eigenvalues --- 0.15340 0.15631 0.15722 0.15975 0.15984 Eigenvalues --- 0.16001 0.16004 0.16012 0.16071 0.16135 Eigenvalues --- 0.16356 0.17300 0.19273 0.20075 0.21974 Eigenvalues --- 0.22821 0.22862 0.23024 0.23597 0.23766 Eigenvalues --- 0.23954 0.24386 0.24636 0.24789 0.24964 Eigenvalues --- 0.24994 0.25080 0.25526 0.25743 0.25818 Eigenvalues --- 0.26418 0.27880 0.31256 0.32809 0.33838 Eigenvalues --- 0.34166 0.34622 0.34986 0.35064 0.35315 Eigenvalues --- 0.35383 0.35392 0.35490 0.35583 0.35724 Eigenvalues --- 0.35903 0.35979 0.36372 0.36994 0.38625 Eigenvalues --- 0.39480 0.39595 0.40674 0.41453 0.41937 Eigenvalues --- 0.42849 0.43128 0.44201 0.44453 0.45102 Eigenvalues --- 0.45338 0.45966 0.46119 0.46483 0.48442 Eigenvalues --- 0.48523 0.49614 0.50662 0.50911 0.51134 Eigenvalues --- 0.52238 0.53141 0.53395 0.54557 0.55060 Eigenvalues --- 0.58945 0.64966 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.52341611D-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: 0.43870 0.56130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 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1.78863 A4 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 -0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 -0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 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0.00000 0.00781 D76 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00001 0.00000 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08224 0.00000 0.00005 -0.00000 0.00005 -3.08219 D80 0.05906 0.00000 0.00005 0.00000 0.00005 0.05911 D81 0.06996 0.00000 0.00005 0.00000 0.00005 0.07002 D82 -3.07192 0.00000 0.00005 0.00000 0.00005 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00001 0.00000 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13337 0.00000 0.00001 0.00000 0.00001 -3.13336 D87 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 -0.00000 0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 -0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.471652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730770 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059828 1.634852 7 7 0 4.966877 8.136994 2.516459 8 7 0 4.760961 7.180746 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176328 15.990334 11 6 0 5.244870 7.411627 1.444662 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819533 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237433 19 6 0 1.238079 10.186550 3.120791 20 6 0 2.025771 9.511049 4.009957 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078978 6.425111 12.174340 27 6 0 0.735734 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760051 9.173036 12.568963 30 6 0 1.102842 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872767 0.493100 33 1 0 4.800225 5.041090 3.478766 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299872 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602991 9.983522 38 1 0 1.205111 5.356368 12.040294 39 1 0 0.594267 6.212618 14.258581 40 1 0 0.635102 10.238381 12.727926 41 1 0 1.248114 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708113 10.931180 8.470072 7.353274 7.243705 27 C 6.089553 12.109519 9.480971 8.694655 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224626 33 H 5.003930 6.048124 5.638171 2.759276 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417922 10.968201 8.861054 7.200733 7.077793 39 H 6.775663 12.967309 10.509123 9.480374 9.347536 40 H 7.177183 11.725257 8.239670 9.071439 9.014634 41 H 4.982830 9.439208 5.971163 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348712 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484353 3.731347 4.842387 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624841 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179926 10.610665 9.459434 4.089912 5.640755 39 H 13.449845 12.676766 11.608866 5.838483 3.496052 40 H 12.714396 11.289560 10.589819 4.864373 3.502419 41 H 10.255165 8.880066 8.148477 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145388 7.335103 8.309313 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192012 7.386673 8.451993 39 H 13.684380 12.143333 10.262605 9.484601 10.438854 40 H 12.512096 11.533163 9.161728 8.448413 8.997726 41 H 10.077010 9.081149 6.733449 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050943 10.091725 10.432532 9.805125 8.779327 27 C 10.277082 11.255685 11.504890 10.834541 9.862497 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514392 8.658688 30 C 8.234574 9.107465 9.142509 8.330753 7.408469 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206136 10.684454 10.143435 9.078611 39 H 11.160911 12.163144 12.472111 11.843015 10.861085 40 H 9.972170 10.691153 10.516767 9.626178 8.858102 41 H 7.563337 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250963 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563099 13.813038 14.034329 13.027061 11.697846 33 H 9.559090 10.911660 11.471527 10.771614 9.400151 34 H 9.041996 10.324281 10.700811 9.861374 8.512460 35 H 11.271554 12.297742 12.209851 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342155 9.491166 9.599411 8.570653 7.283328 43 H 7.720244 8.969585 9.325621 8.504988 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078666 10.179996 38 H 4.588495 12.564332 9.291071 8.960895 11.552679 39 H 2.677953 14.697653 11.630434 11.140939 13.266521 40 H 2.681273 13.366637 11.397678 10.371526 11.180622 41 H 4.606704 10.950701 8.969355 7.953766 9.056020 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518642 10.425840 8.902729 43 H 3.318123 6.060722 7.687999 9.794573 9.031577 41 42 43 41 H 0.000000 42 H 6.540132 0.000000 43 H 6.661180 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282788787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000042 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000158 -0.000000050 -0.000000093 2 9 -0.000000514 0.000000183 0.000000207 3 9 -0.000000258 0.000000172 0.000000101 4 8 -0.000000096 0.000000134 -0.000000135 5 1 -0.000000117 0.000000077 -0.000000060 6 7 -0.000000422 0.000000423 -0.000000379 7 7 -0.000000426 0.000000335 -0.000000225 8 7 -0.000000303 0.000000308 -0.000000250 9 7 0.000000158 -0.000000097 0.000000061 10 7 0.000000772 -0.000000573 0.000000289 11 6 -0.000000492 0.000000394 -0.000000295 12 6 -0.000000295 0.000000324 -0.000000344 13 6 -0.000000208 0.000000201 -0.000000210 14 6 -0.000000146 0.000000148 -0.000000119 15 6 -0.000000276 0.000000100 0.000000053 16 6 -0.000000308 0.000000157 0.000000113 17 6 -0.000000439 0.000000230 0.000000191 18 6 -0.000000502 0.000000206 0.000000277 19 6 -0.000000487 0.000000152 0.000000180 20 6 -0.000000377 0.000000116 0.000000092 21 6 -0.000000040 0.000000033 -0.000000048 22 6 0.000000074 -0.000000056 -0.000000009 23 6 0.000000309 -0.000000138 -0.000000069 24 6 0.000000292 -0.000000213 -0.000000002 25 6 0.000000394 -0.000000268 0.000000071 26 6 0.000000530 -0.000000327 0.000000008 27 6 0.000000624 -0.000000442 0.000000082 28 6 0.000000586 -0.000000423 0.000000196 29 6 0.000000467 -0.000000334 0.000000193 30 6 0.000000374 -0.000000295 0.000000137 31 6 0.000000678 -0.000000492 0.000000277 32 1 -0.000000601 0.000000473 -0.000000283 33 1 -0.000000215 0.000000279 -0.000000372 34 1 -0.000000299 0.000000164 0.000000021 35 1 -0.000000572 0.000000175 0.000000369 36 1 -0.000000082 0.000000046 0.000000042 37 1 0.000000404 -0.000000163 -0.000000124 38 1 0.000000551 -0.000000301 -0.000000029 39 1 0.000000720 -0.000000458 0.000000077 40 1 0.000000433 -0.000000359 0.000000288 41 1 0.000000263 -0.000000224 0.000000182 42 1 -0.000000217 0.000000201 -0.000000173 43 1 -0.000000095 0.000000180 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 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 18 19 21 88 DE= 2.68D-11 DEPred=-1.47D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00371 0.00481 0.00576 0.00959 Eigenvalues --- 0.01215 0.01471 0.01471 0.01614 0.01737 Eigenvalues --- 0.01774 0.01824 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02041 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02279 0.02338 0.02419 0.02434 Eigenvalues --- 0.02516 0.03628 0.04591 0.04899 0.05457 Eigenvalues --- 0.05792 0.06281 0.06331 0.07189 0.07656 Eigenvalues --- 0.07962 0.08047 0.09514 0.12830 0.13211 Eigenvalues --- 0.15346 0.15621 0.15716 0.15975 0.15985 Eigenvalues --- 0.16002 0.16004 0.16012 0.16069 0.16136 Eigenvalues --- 0.16361 0.17301 0.19232 0.20081 0.21972 Eigenvalues --- 0.22811 0.22849 0.23024 0.23596 0.23765 Eigenvalues --- 0.23954 0.24383 0.24637 0.24796 0.24966 Eigenvalues --- 0.24994 0.25064 0.25528 0.25748 0.25820 Eigenvalues --- 0.26426 0.27883 0.31262 0.32815 0.33848 Eigenvalues --- 0.34170 0.34633 0.34986 0.35064 0.35315 Eigenvalues --- 0.35383 0.35392 0.35491 0.35583 0.35725 Eigenvalues --- 0.35907 0.35982 0.36384 0.37003 0.38620 Eigenvalues --- 0.39488 0.39586 0.40669 0.41458 0.41937 Eigenvalues --- 0.42849 0.43125 0.44203 0.44476 0.45104 Eigenvalues --- 0.45329 0.45960 0.46119 0.46475 0.48443 Eigenvalues --- 0.48519 0.49640 0.50672 0.50905 0.51136 Eigenvalues --- 0.52245 0.53148 0.53398 0.54538 0.55055 Eigenvalues --- 0.58948 0.64944 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.93278144D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70048 0.29952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 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0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 -0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 -0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 -0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 -0.00000 0.00000 0.00000 1.01010 D45 0.12421 -0.00000 -0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 -0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 -0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 -0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 -0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 -0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 -0.00000 0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 -0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 -0.00000 0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 -0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 -0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 -0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 0.00000 -3.02808 D58 0.06700 0.00000 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-0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.064373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322856 7.730770 2 9 0 -0.341231 7.440003 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741367 4.992850 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516457 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068938 9.176329 15.990333 11 6 0 5.244869 7.411632 1.444661 12 6 0 4.921533 5.954226 2.915364 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434390 8.130196 2.248613 18 6 0 0.408379 9.530892 2.237434 19 6 0 1.238072 10.186546 3.120792 20 6 0 2.025767 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735717 6.900970 13.432910 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102859 8.687302 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872771 0.493099 33 1 0 4.800231 5.041094 3.478765 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299879 10.041779 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205079 5.356365 12.040287 39 1 0 0.594236 6.212617 14.258574 40 1 0 0.635131 10.238384 12.727932 41 1 0 1.248143 9.369639 10.485591 42 1 0 4.649536 8.594092 4.953661 43 1 0 4.966923 6.935410 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708113 10.931171 8.470072 7.353274 7.243703 27 C 6.089553 12.109510 9.480971 8.694655 8.577718 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372440 8.115912 8.444486 8.373995 30 C 5.031517 10.112641 6.916199 7.057577 7.002851 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968187 8.861055 7.200734 7.077788 39 H 6.775663 12.967297 10.509123 9.480374 9.347532 40 H 7.177183 11.725265 8.239667 9.071439 9.014638 41 H 4.982830 9.439219 5.971160 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596371 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790671 18 C 5.973851 4.775006 5.096957 6.927518 13.765747 19 C 5.932626 4.297655 4.643828 6.191727 12.975127 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550880 9.484358 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218405 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729697 38 H 11.179933 10.610672 9.459441 4.089913 5.640755 39 H 13.449850 12.676771 11.608872 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035719 8.145393 7.335104 8.309310 27 C 12.818399 11.359408 9.380815 8.594377 9.504697 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622683 7.370882 6.585090 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524378 9.870850 8.192020 7.386674 8.451989 39 H 13.684385 12.143339 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161722 8.448412 8.997728 41 H 10.077004 9.081144 6.733442 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707738 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050938 10.091718 10.432525 9.805120 8.779325 27 C 10.277077 11.255679 11.504883 10.834536 9.862494 28 C 10.513567 11.392122 11.470911 10.709931 9.815243 29 C 9.562308 10.378019 10.343708 9.514393 8.658688 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098341 10.206125 10.684443 10.143428 9.078607 39 H 11.160905 12.163134 12.472101 11.843008 10.861081 40 H 9.972175 10.691159 10.516773 9.626181 8.858103 41 H 7.563343 8.369362 8.292364 7.409973 6.523690 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077829 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475564 5.226293 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027058 11.697843 33 H 9.559095 10.911664 11.471529 10.771612 9.400148 34 H 9.041990 10.324276 10.700811 9.861377 8.512463 35 H 11.271545 12.297734 12.209848 11.065956 9.919753 36 H 6.275000 7.346105 7.333727 6.231866 4.931441 37 H 2.894929 4.231813 5.284422 5.315835 4.323178 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720252 8.969591 9.325622 8.504983 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869526 0.000000 35 H 13.418122 6.260963 7.388654 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267147 7.078664 10.179994 38 H 4.588495 12.564338 9.291079 8.960887 11.552665 39 H 2.677953 14.697658 11.630440 11.140933 13.266509 40 H 2.681273 13.366632 11.397674 10.371531 11.180630 41 H 4.606704 10.950696 8.969350 7.953773 9.056029 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518651 10.425847 8.902721 43 H 3.318123 6.060724 7.688012 9.794583 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661170 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282877275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2643 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000154 -0.000000044 -0.000000090 2 9 -0.000000499 0.000000195 0.000000223 3 9 -0.000000319 0.000000124 0.000000052 4 8 -0.000000097 0.000000103 -0.000000140 5 1 -0.000000107 0.000000097 -0.000000060 6 7 -0.000000425 0.000000409 -0.000000336 7 7 -0.000000421 0.000000388 -0.000000244 8 7 -0.000000299 0.000000266 -0.000000254 9 7 0.000000150 -0.000000145 0.000000096 10 7 0.000000773 -0.000000578 0.000000278 11 6 -0.000000496 0.000000396 -0.000000295 12 6 -0.000000302 0.000000298 -0.000000367 13 6 -0.000000176 0.000000206 -0.000000205 14 6 -0.000000160 0.000000068 -0.000000085 15 6 -0.000000242 0.000000172 0.000000077 16 6 -0.000000370 0.000000123 0.000000042 17 6 -0.000000478 0.000000145 0.000000164 18 6 -0.000000518 0.000000169 0.000000244 19 6 -0.000000421 0.000000216 0.000000263 20 6 -0.000000302 0.000000204 0.000000135 21 6 -0.000000053 0.000000044 0.000000005 22 6 0.000000079 -0.000000060 -0.000000011 23 6 0.000000308 -0.000000097 -0.000000077 24 6 0.000000300 -0.000000190 -0.000000020 25 6 0.000000399 -0.000000273 0.000000052 26 6 0.000000542 -0.000000312 -0.000000010 27 6 0.000000641 -0.000000479 0.000000073 28 6 0.000000598 -0.000000433 0.000000150 29 6 0.000000465 -0.000000320 0.000000149 30 6 0.000000363 -0.000000315 0.000000143 31 6 0.000000658 -0.000000463 0.000000356 32 1 -0.000000599 0.000000478 -0.000000287 33 1 -0.000000215 0.000000294 -0.000000379 34 1 -0.000000295 0.000000148 0.000000026 35 1 -0.000000597 0.000000198 0.000000342 36 1 -0.000000082 0.000000055 0.000000034 37 1 0.000000405 -0.000000155 -0.000000131 38 1 0.000000564 -0.000000294 -0.000000020 39 1 0.000000733 -0.000000456 0.000000089 40 1 0.000000416 -0.000000359 0.000000291 41 1 0.000000247 -0.000000228 0.000000187 42 1 -0.000000220 0.000000221 -0.000000173 43 1 -0.000000103 0.000000181 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000020 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 18 19 21 89 DE= -3.55D-11 DEPred=-2.06D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00358 0.00493 0.00580 0.00958 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01824 0.01947 0.01979 0.02011 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02288 0.02338 0.02420 0.02434 Eigenvalues --- 0.02520 0.03629 0.04589 0.04906 0.05488 Eigenvalues --- 0.06051 0.06281 0.06350 0.07295 0.07668 Eigenvalues --- 0.07961 0.08066 0.09519 0.12831 0.13215 Eigenvalues --- 0.15337 0.15630 0.15722 0.15975 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16068 0.16134 Eigenvalues --- 0.16358 0.17304 0.19265 0.20089 0.21973 Eigenvalues --- 0.22818 0.22862 0.23025 0.23595 0.23764 Eigenvalues --- 0.23957 0.24386 0.24638 0.24789 0.24964 Eigenvalues --- 0.24994 0.25079 0.25526 0.25746 0.25820 Eigenvalues --- 0.26433 0.27877 0.31259 0.32799 0.33845 Eigenvalues --- 0.34166 0.34626 0.34985 0.35066 0.35314 Eigenvalues --- 0.35382 0.35392 0.35490 0.35583 0.35727 Eigenvalues --- 0.35910 0.35981 0.36365 0.37002 0.38640 Eigenvalues --- 0.39479 0.39587 0.40649 0.41476 0.41939 Eigenvalues --- 0.42839 0.43148 0.44200 0.44516 0.45104 Eigenvalues --- 0.45335 0.45969 0.46122 0.46481 0.48442 Eigenvalues --- 0.48517 0.49639 0.50665 0.50898 0.51122 Eigenvalues --- 0.52238 0.53147 0.53360 0.54552 0.55053 Eigenvalues --- 0.58949 0.64974 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.45173884D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96315530D-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 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 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1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 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-3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.327236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322857 7.730767 2 9 0 -0.341225 7.440032 1.383424 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685847 5.923681 5.016325 5 1 0 1.734674 5.741376 4.992846 6 7 0 5.232845 6.059816 1.634856 7 7 0 4.966883 8.136983 2.516463 8 7 0 4.760959 7.180735 3.466590 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068935 9.176323 15.990337 11 6 0 5.244874 7.411615 1.444667 12 6 0 4.921521 5.954211 2.915368 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882904 7.327504 5.122017 15 6 0 1.989007 8.115138 4.089763 16 6 0 1.184002 7.418093 3.178639 17 6 0 0.434398 8.130218 2.248606 18 6 0 0.408399 9.530914 2.237428 19 6 0 1.238095 10.186561 3.120789 20 6 0 2.025782 9.511055 4.009956 21 6 0 2.528751 7.836984 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079026 6.425114 12.174351 27 6 0 0.735784 6.900972 13.432926 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760005 9.173031 12.568953 30 6 0 1.102796 8.687297 11.314402 31 6 0 0.218824 8.776014 14.936418 32 1 0 5.470386 7.872754 0.493106 33 1 0 4.800210 5.041079 3.478767 34 1 0 1.170408 6.336599 3.133235 35 1 0 -0.299852 10.041808 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589663 4.602993 9.983519 38 1 0 1.205201 5.356375 12.040313 39 1 0 0.594355 6.212623 14.258602 40 1 0 0.635019 10.238373 12.727909 41 1 0 1.248031 9.369631 10.485566 42 1 0 4.649540 8.594077 4.953665 43 1 0 4.966913 6.935393 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472252 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616333 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712265 11.615456 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068093 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575772 8.617750 6.112433 4.933777 4.880474 25 C 4.013218 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931206 8.470070 7.353274 7.243714 27 C 6.089552 12.109543 9.480970 8.694654 8.577727 28 C 6.799367 12.318283 9.330441 9.185359 9.085956 29 C 6.343519 11.372425 8.115919 8.444486 8.373987 30 C 5.031517 10.112625 6.916206 7.057576 7.002841 31 C 8.226834 13.630192 10.573418 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003925 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259523 7.725529 5.255365 5.120915 38 H 4.417921 10.968242 8.861048 7.200733 7.077808 39 H 6.775662 12.967345 10.509120 9.480375 9.347547 40 H 7.177182 11.725234 8.239678 9.071438 9.014623 41 H 4.982830 9.439178 5.971171 6.622272 6.600836 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412795 15 C 4.557784 3.368011 2.990848 4.689534 12.123733 16 C 4.541070 3.907106 3.596370 5.630292 12.992337 17 C 5.261972 4.540398 4.593924 6.680202 13.790680 18 C 5.973851 4.775006 5.096956 6.927524 13.765758 19 C 5.932626 4.297655 4.643828 6.191732 12.975136 20 C 5.276116 3.573328 3.634121 5.083219 12.166734 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929899 23 C 8.508017 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336075 9.381711 8.394088 2.446095 5.404887 26 C 11.334399 10.550864 9.484340 3.731346 4.842388 27 C 12.654073 11.772812 10.752124 4.874925 3.516411 28 C 13.066958 11.959721 11.055561 5.079744 2.596641 29 C 12.216910 10.946406 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338795 4.246765 3.703478 5.833057 13.225168 35 H 6.816830 5.677019 6.109494 7.846726 14.429973 36 H 6.332068 4.818020 4.218407 2.561478 9.747519 37 H 9.224711 8.924777 7.692350 3.348815 7.729693 38 H 11.179905 10.610644 9.459410 4.089909 5.640755 39 H 13.449829 12.676750 11.608849 5.838482 3.496053 40 H 12.714408 11.289576 10.589834 4.864375 3.502419 41 H 10.255179 8.880084 8.148495 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548014 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415585 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620705 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578454 2.583334 3.656010 23 C 8.879307 7.212595 5.659004 4.772694 5.908838 24 C 9.078186 7.636930 5.700295 4.821926 5.817311 25 C 10.441166 9.063229 7.018710 6.190330 7.090914 26 C 11.552212 10.035701 8.145374 7.335101 8.309321 27 C 12.818386 11.359393 9.380798 8.594375 9.504708 28 C 13.087447 11.803320 9.640250 8.875936 9.654966 29 C 12.122970 10.994123 8.713253 7.960499 8.632859 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462023 13.213008 11.014149 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524352 9.870820 8.191986 7.386668 8.452004 39 H 13.684365 12.143316 10.262586 9.484598 10.438865 40 H 12.512109 11.533175 9.161745 8.448417 8.997721 41 H 10.077026 9.081164 6.733470 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613585 7.707746 8.078417 7.443883 6.350736 25 C 7.919948 8.925717 9.174703 8.480117 7.460701 26 C 9.050959 10.091746 10.432553 9.805140 8.779335 27 C 10.277097 11.255705 11.504910 10.834555 9.862504 28 C 10.513573 11.392131 11.470921 10.709939 9.815249 29 C 9.562300 10.378008 10.343700 9.514390 8.658689 30 C 8.234567 9.107455 9.142501 8.330749 7.408468 31 C 11.875221 12.706065 12.722820 11.943100 11.099232 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487840 6.402152 6.268396 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375347 8.579327 9.256443 8.854202 7.743561 38 H 9.098373 10.206168 10.684485 10.143455 9.078621 39 H 11.160932 12.163172 12.472139 11.843034 10.861095 40 H 9.972157 10.691135 10.516751 9.626169 8.858099 41 H 7.563318 8.369329 8.292333 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866387 9.922674 10.077827 11.421352 33 H 4.681782 5.301901 6.654009 7.250958 8.699095 34 H 3.901882 4.645476 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251464 8.982979 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752498 2.168449 39 H 8.188758 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925862 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475559 5.226284 5.387277 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563089 13.813029 14.034328 13.027069 11.697853 33 H 9.559076 10.911647 11.471524 10.771619 9.400156 34 H 9.042011 10.324295 10.700815 9.861367 8.512452 35 H 11.271579 12.297767 12.209861 11.065945 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342138 9.491152 9.599410 8.570664 7.283340 43 H 7.720222 8.969565 9.325617 8.504998 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090136 5.274454 3.869525 0.000000 35 H 13.418135 6.260963 7.388652 4.275206 0.000000 36 H 8.652556 6.856888 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267140 7.078670 10.180003 38 H 4.588496 12.564313 9.291047 8.960920 11.552717 39 H 2.677953 14.697639 11.630415 11.140960 13.266556 40 H 2.681273 13.366651 11.397689 10.371512 11.180603 41 H 4.606705 10.950717 8.969368 7.953747 9.055993 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518613 10.425819 8.902750 43 H 3.318124 6.060717 7.687961 9.794544 9.031599 41 42 43 41 H 0.000000 42 H 6.540159 0.000000 43 H 6.661209 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281708859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000049 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1793 1282. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000166 -0.000000037 -0.000000132 2 9 -0.000000504 0.000000194 0.000000216 3 9 -0.000000323 0.000000110 0.000000040 4 8 -0.000000111 0.000000130 -0.000000141 5 1 -0.000000094 0.000000087 -0.000000056 6 7 -0.000000427 0.000000397 -0.000000362 7 7 -0.000000410 0.000000352 -0.000000231 8 7 -0.000000305 0.000000279 -0.000000273 9 7 0.000000170 -0.000000111 -0.000000022 10 7 0.000000767 -0.000000571 0.000000297 11 6 -0.000000505 0.000000420 -0.000000284 12 6 -0.000000290 0.000000322 -0.000000335 13 6 -0.000000204 0.000000197 -0.000000203 14 6 -0.000000142 0.000000131 -0.000000077 15 6 -0.000000295 0.000000159 0.000000044 16 6 -0.000000310 0.000000178 0.000000100 17 6 -0.000000447 0.000000154 0.000000191 18 6 -0.000000501 0.000000181 0.000000268 19 6 -0.000000436 0.000000188 0.000000234 20 6 -0.000000324 0.000000139 0.000000146 21 6 -0.000000066 0.000000068 -0.000000027 22 6 0.000000081 -0.000000021 -0.000000030 23 6 0.000000314 -0.000000158 -0.000000086 24 6 0.000000299 -0.000000176 0.000000048 25 6 0.000000383 -0.000000247 0.000000067 26 6 0.000000528 -0.000000318 0.000000060 27 6 0.000000609 -0.000000364 0.000000108 28 6 0.000000589 -0.000000421 0.000000184 29 6 0.000000458 -0.000000380 0.000000248 30 6 0.000000355 -0.000000265 0.000000179 31 6 0.000000713 -0.000000535 0.000000170 32 1 -0.000000601 0.000000472 -0.000000288 33 1 -0.000000212 0.000000293 -0.000000380 34 1 -0.000000299 0.000000163 0.000000023 35 1 -0.000000594 0.000000191 0.000000353 36 1 -0.000000080 0.000000008 0.000000037 37 1 0.000000400 -0.000000204 -0.000000099 38 1 0.000000546 -0.000000319 -0.000000032 39 1 0.000000724 -0.000000450 0.000000058 40 1 0.000000438 -0.000000386 0.000000278 41 1 0.000000267 -0.000000227 0.000000183 42 1 -0.000000221 0.000000190 -0.000000179 43 1 -0.000000102 0.000000189 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 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 18 19 21 90 DE= 2.41D-11 DEPred=-5.33D-12 R=-4.52D+00 Trust test=-4.52D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00366 0.00486 0.00575 0.00958 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01825 0.01947 0.01979 0.02011 Eigenvalues --- 0.02019 0.02042 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02285 0.02339 0.02419 0.02434 Eigenvalues --- 0.02517 0.03630 0.04591 0.04902 0.05475 Eigenvalues --- 0.05890 0.06279 0.06339 0.07209 0.07659 Eigenvalues --- 0.07961 0.08053 0.09514 0.12830 0.13214 Eigenvalues --- 0.15345 0.15625 0.15714 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16065 0.16135 Eigenvalues --- 0.16360 0.17311 0.19239 0.20089 0.21970 Eigenvalues --- 0.22806 0.22849 0.23026 0.23596 0.23765 Eigenvalues --- 0.23952 0.24385 0.24639 0.24786 0.24963 Eigenvalues --- 0.24994 0.25072 0.25524 0.25750 0.25822 Eigenvalues --- 0.26423 0.27876 0.31266 0.32796 0.33853 Eigenvalues --- 0.34166 0.34625 0.34986 0.35065 0.35315 Eigenvalues --- 0.35382 0.35392 0.35490 0.35583 0.35724 Eigenvalues --- 0.35909 0.35980 0.36376 0.37012 0.38623 Eigenvalues --- 0.39498 0.39577 0.40652 0.41463 0.41937 Eigenvalues --- 0.42823 0.43149 0.44201 0.44471 0.45104 Eigenvalues --- 0.45334 0.45970 0.46122 0.46471 0.48435 Eigenvalues --- 0.48514 0.49612 0.50658 0.50892 0.51121 Eigenvalues --- 0.52238 0.53144 0.53364 0.54543 0.55049 Eigenvalues --- 0.58945 0.64955 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.43711316D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16270600D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 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0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00006 -0.00006 -3.08220 D80 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05909 D81 0.07006 -0.00000 0.00000 -0.00006 -0.00006 0.07000 D82 -3.07183 -0.00000 0.00000 -0.00006 -0.00006 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.396977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322857 7.730770 2 9 0 -0.341230 7.440003 1.383433 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992850 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516458 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444662 12 6 0 4.921532 5.954226 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178644 17 6 0 0.434390 8.130196 2.248612 18 6 0 0.408379 9.530892 2.237433 19 6 0 1.238073 10.186547 3.120791 20 6 0 2.025767 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735718 6.900969 13.432910 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102859 8.687301 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872771 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299878 10.041779 1.588201 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589684 4.602991 9.983523 38 1 0 1.205080 5.356365 12.040287 39 1 0 0.594237 6.212616 14.258574 40 1 0 0.635131 10.238384 12.727933 41 1 0 1.248143 9.369639 10.485591 42 1 0 4.649535 8.594092 4.953661 43 1 0 4.966922 6.935411 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772741 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931172 8.470073 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694654 8.577718 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372441 8.115912 8.444486 8.373995 30 C 5.031517 10.112643 6.916200 7.057577 7.002851 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968188 8.861055 7.200733 7.077788 39 H 6.775663 12.967298 10.509124 9.480374 9.347532 40 H 7.177183 11.725267 8.239668 9.071439 9.014638 41 H 4.982830 9.439220 5.971161 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775006 5.096956 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030639 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179932 10.610671 9.459441 4.089913 5.640755 39 H 13.449849 12.676771 11.608871 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622682 7.370882 6.585091 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930064 6.572365 5.720983 6.872479 38 H 11.524378 9.870849 8.192020 7.386674 8.451989 39 H 13.684384 12.143338 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161722 8.448412 8.997728 41 H 10.077005 9.081143 6.733442 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460697 26 C 9.050938 10.091719 10.432526 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513568 11.392123 11.470912 10.709932 9.815244 29 C 9.562309 10.378020 10.343709 9.514395 8.658689 30 C 8.234578 9.107469 9.142513 8.330756 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098341 10.206125 10.684444 10.143429 9.078608 39 H 11.160905 12.163135 12.472102 11.843009 10.861082 40 H 9.972176 10.691160 10.516774 9.626183 8.858103 41 H 7.563344 8.369363 8.292365 7.409974 6.523691 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771611 9.400148 34 H 9.041991 10.324276 10.700811 9.861377 8.512464 35 H 11.271546 12.297735 12.209850 11.065957 9.919754 36 H 6.275000 7.346106 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720251 8.969590 9.325622 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418123 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564337 9.291078 8.960887 11.552667 39 H 2.677953 14.697657 11.630439 11.140933 13.266510 40 H 2.681273 13.366632 11.397673 10.371532 11.180632 41 H 4.606704 10.950696 8.969349 7.953774 9.056031 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518651 10.425847 8.902721 43 H 3.318123 6.060723 7.688012 9.794582 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661169 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282983870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000049 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3365 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000182 -0.000000058 -0.000000163 2 9 -0.000000487 0.000000215 0.000000242 3 9 -0.000000276 0.000000166 0.000000094 4 8 -0.000000120 0.000000129 -0.000000146 5 1 -0.000000103 0.000000074 -0.000000057 6 7 -0.000000471 0.000000398 -0.000000378 7 7 -0.000000418 0.000000327 -0.000000221 8 7 -0.000000336 0.000000290 -0.000000238 9 7 0.000000176 -0.000000094 0.000000004 10 7 0.000000767 -0.000000574 0.000000293 11 6 -0.000000467 0.000000417 -0.000000288 12 6 -0.000000245 0.000000339 -0.000000342 13 6 -0.000000195 0.000000204 -0.000000216 14 6 -0.000000146 0.000000143 -0.000000041 15 6 -0.000000306 0.000000148 0.000000012 16 6 -0.000000346 0.000000179 0.000000082 17 6 -0.000000432 0.000000205 0.000000189 18 6 -0.000000495 0.000000183 0.000000287 19 6 -0.000000467 0.000000094 0.000000199 20 6 -0.000000377 0.000000136 0.000000074 21 6 -0.000000046 0.000000010 -0.000000014 22 6 0.000000088 0.000000002 -0.000000042 23 6 0.000000303 -0.000000189 -0.000000058 24 6 0.000000277 -0.000000125 -0.000000008 25 6 0.000000405 -0.000000254 0.000000082 26 6 0.000000518 -0.000000335 0.000000069 27 6 0.000000630 -0.000000359 0.000000112 28 6 0.000000584 -0.000000410 0.000000206 29 6 0.000000438 -0.000000384 0.000000245 30 6 0.000000354 -0.000000248 0.000000160 31 6 0.000000705 -0.000000527 0.000000185 32 1 -0.000000601 0.000000474 -0.000000288 33 1 -0.000000215 0.000000282 -0.000000374 34 1 -0.000000293 0.000000171 0.000000027 35 1 -0.000000571 0.000000179 0.000000369 36 1 -0.000000078 0.000000020 0.000000034 37 1 0.000000391 -0.000000221 -0.000000078 38 1 0.000000575 -0.000000335 -0.000000041 39 1 0.000000735 -0.000000456 0.000000063 40 1 0.000000426 -0.000000378 0.000000274 41 1 0.000000253 -0.000000229 0.000000167 42 1 -0.000000211 0.000000204 -0.000000171 43 1 -0.000000105 0.000000185 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 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 18 19 21 91 DE= -1.68D-11 DEPred=-5.40D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00357 0.00492 0.00580 0.00958 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01737 Eigenvalues --- 0.01774 0.01825 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02290 0.02338 0.02420 0.02434 Eigenvalues --- 0.02519 0.03631 0.04590 0.04905 0.05486 Eigenvalues --- 0.06040 0.06280 0.06343 0.07287 0.07672 Eigenvalues --- 0.07961 0.08062 0.09520 0.12831 0.13204 Eigenvalues --- 0.15339 0.15631 0.15717 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16069 0.16135 Eigenvalues --- 0.16358 0.17314 0.19268 0.20068 0.21971 Eigenvalues --- 0.22814 0.22858 0.23025 0.23595 0.23764 Eigenvalues --- 0.23953 0.24387 0.24639 0.24782 0.24961 Eigenvalues --- 0.24993 0.25076 0.25523 0.25749 0.25822 Eigenvalues --- 0.26429 0.27873 0.31260 0.32802 0.33840 Eigenvalues --- 0.34160 0.34618 0.34986 0.35065 0.35315 Eigenvalues --- 0.35382 0.35392 0.35490 0.35583 0.35725 Eigenvalues --- 0.35904 0.35979 0.36373 0.37006 0.38627 Eigenvalues --- 0.39487 0.39587 0.40666 0.41456 0.41937 Eigenvalues --- 0.42828 0.43138 0.44198 0.44441 0.45105 Eigenvalues --- 0.45339 0.45967 0.46120 0.46465 0.48440 Eigenvalues --- 0.48523 0.49606 0.50661 0.50887 0.51134 Eigenvalues --- 0.52233 0.53136 0.53342 0.54550 0.55047 Eigenvalues --- 0.58945 0.64958 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.53433816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96950967D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00005 0.00005 -3.08215 D80 0.05909 0.00000 0.00000 0.00005 0.00005 0.05915 D81 0.07000 0.00000 0.00000 0.00006 0.00006 0.07006 D82 -3.07189 0.00000 0.00000 0.00006 0.00006 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.721422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322856 7.730767 2 9 0 -0.341225 7.440031 1.383425 3 9 0 2.915628 10.185426 4.810315 4 8 0 2.685847 5.923681 5.016325 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059817 1.634855 7 7 0 4.966883 8.136984 2.516463 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411617 1.444666 12 6 0 4.921522 5.954212 2.915367 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434398 8.130217 2.248606 18 6 0 0.408398 9.530913 2.237428 19 6 0 1.238094 10.186560 3.120789 20 6 0 2.025781 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079023 6.425114 12.174350 27 6 0 0.735780 6.900972 13.432925 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760008 9.173032 12.568954 30 6 0 1.102800 8.687297 11.314402 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470385 7.872756 0.493105 33 1 0 4.800210 5.041080 3.478767 34 1 0 1.170409 6.336598 3.133235 35 1 0 -0.299853 10.041806 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589665 4.602992 9.983520 38 1 0 1.205194 5.356374 12.040312 39 1 0 0.594348 6.212622 14.258600 40 1 0 0.635025 10.238374 12.727910 41 1 0 1.248038 9.369632 10.485568 42 1 0 4.649540 8.594078 4.953665 43 1 0 4.966913 6.935393 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747909 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578368 5.678997 5.051496 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112433 4.933777 4.880474 25 C 4.013219 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931205 8.470070 7.353274 7.243713 27 C 6.089552 12.109541 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372426 8.115918 8.444486 8.373987 30 C 5.031517 10.112626 6.916205 7.057577 7.002842 31 C 8.226834 13.630191 10.573417 10.612739 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048122 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259523 7.725529 5.255365 5.120915 38 H 4.417921 10.968240 8.861049 7.200733 7.077807 39 H 6.775662 12.967342 10.509120 9.480375 9.347546 40 H 7.177182 11.725235 8.239677 9.071438 9.014624 41 H 4.982830 9.439180 5.971171 6.622272 6.600837 42 H 4.952355 6.243891 2.357836 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123733 16 C 4.541069 3.907106 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096956 6.927523 13.765757 19 C 5.932625 4.297655 4.643827 6.191732 12.975136 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334401 10.550865 9.484341 3.731346 4.842387 27 C 12.654074 11.772813 10.752125 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677018 6.109493 7.846725 14.429971 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924777 7.692351 3.348816 7.729694 38 H 11.179908 10.610646 9.459413 4.089910 5.640755 39 H 13.449831 12.676752 11.608850 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255178 8.880083 8.148493 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017118 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090914 26 C 11.552213 10.035702 8.145375 7.335101 8.309320 27 C 12.818387 11.359394 9.380799 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122969 10.994123 8.713252 7.960499 8.632859 30 C 10.779417 9.622691 7.370895 6.585093 7.301243 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524354 9.870822 8.191988 7.386669 8.452004 39 H 13.684366 12.143317 10.262588 9.484599 10.438864 40 H 12.512108 11.533174 9.161744 8.448417 8.997721 41 H 10.077024 9.081163 6.733469 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350735 25 C 7.919948 8.925716 9.174703 8.480117 7.460700 26 C 9.050958 10.091745 10.432552 9.805139 8.779334 27 C 10.277096 11.255704 11.504909 10.834554 9.862504 28 C 10.513572 11.392130 11.470921 10.709939 9.815249 29 C 9.562300 10.378009 10.343700 9.514390 8.658688 30 C 8.234568 9.107456 9.142502 8.330749 7.408468 31 C 11.875220 12.706065 12.722819 11.943099 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188214 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579327 9.256443 8.854203 7.743561 38 H 9.098372 10.206166 10.684483 10.143454 9.078620 39 H 11.160931 12.163170 12.472137 11.843033 10.861094 40 H 9.972158 10.691136 10.516752 9.626170 8.858099 41 H 7.563320 8.369331 8.292334 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251464 8.982978 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939007 7.130772 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563090 13.813030 14.034328 13.027068 11.697852 33 H 9.559078 10.911649 11.471524 10.771619 9.400156 34 H 9.042010 10.324294 10.700815 9.861368 8.512453 35 H 11.271578 12.297765 12.209860 11.065946 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342139 9.491153 9.599410 8.570663 7.283339 43 H 7.720224 8.969567 9.325618 8.504998 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418134 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078670 10.180003 38 H 4.588496 12.564315 9.291050 8.960919 11.552714 39 H 2.677953 14.697641 11.630417 11.140959 13.266553 40 H 2.681273 13.366649 11.397688 10.371513 11.180604 41 H 4.606704 10.950715 8.969368 7.953748 9.055995 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518615 10.425820 8.902748 43 H 3.318124 6.060717 7.687964 9.794547 9.031598 41 42 43 41 H 0.000000 42 H 6.540157 0.000000 43 H 6.661207 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282014399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000046 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1781 1236. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 -0.000000043 -0.000000104 2 9 -0.000000505 0.000000189 0.000000214 3 9 -0.000000262 0.000000162 0.000000096 4 8 -0.000000098 0.000000133 -0.000000140 5 1 -0.000000109 0.000000083 -0.000000057 6 7 -0.000000415 0.000000396 -0.000000379 7 7 -0.000000417 0.000000335 -0.000000209 8 7 -0.000000295 0.000000306 -0.000000311 9 7 0.000000152 -0.000000092 0.000000051 10 7 0.000000772 -0.000000573 0.000000289 11 6 -0.000000511 0.000000424 -0.000000278 12 6 -0.000000302 0.000000324 -0.000000307 13 6 -0.000000212 0.000000197 -0.000000220 14 6 -0.000000130 0.000000144 -0.000000124 15 6 -0.000000277 0.000000085 0.000000061 16 6 -0.000000316 0.000000162 0.000000094 17 6 -0.000000441 0.000000204 0.000000200 18 6 -0.000000502 0.000000197 0.000000270 19 6 -0.000000487 0.000000168 0.000000183 20 6 -0.000000362 0.000000134 0.000000112 21 6 -0.000000049 0.000000060 -0.000000068 22 6 0.000000064 -0.000000078 0.000000013 23 6 0.000000313 -0.000000136 -0.000000073 24 6 0.000000307 -0.000000223 0.000000030 25 6 0.000000383 -0.000000270 0.000000061 26 6 0.000000531 -0.000000333 0.000000019 27 6 0.000000614 -0.000000438 0.000000077 28 6 0.000000587 -0.000000429 0.000000189 29 6 0.000000476 -0.000000336 0.000000204 30 6 0.000000375 -0.000000285 0.000000140 31 6 0.000000681 -0.000000493 0.000000276 32 1 -0.000000601 0.000000471 -0.000000288 33 1 -0.000000211 0.000000284 -0.000000380 34 1 -0.000000301 0.000000165 0.000000024 35 1 -0.000000578 0.000000177 0.000000369 36 1 -0.000000083 0.000000049 0.000000047 37 1 0.000000407 -0.000000160 -0.000000129 38 1 0.000000541 -0.000000294 -0.000000030 39 1 0.000000720 -0.000000457 0.000000072 40 1 0.000000436 -0.000000360 0.000000285 41 1 0.000000268 -0.000000223 0.000000182 42 1 -0.000000221 0.000000193 -0.000000177 43 1 -0.000000098 0.000000182 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000018 Search for a local minimum. Step number 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 18 19 21 92 DE= 2.14D-11 DEPred=-4.72D-12 R=-4.53D+00 Trust test=-4.53D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00377 0.00480 0.00572 0.00959 Eigenvalues --- 0.01216 0.01471 0.01471 0.01614 0.01737 Eigenvalues --- 0.01774 0.01825 0.01947 0.01980 0.02012 Eigenvalues --- 0.02019 0.02041 0.02083 0.02088 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02283 0.02340 0.02419 0.02434 Eigenvalues --- 0.02515 0.03632 0.04592 0.04901 0.05454 Eigenvalues --- 0.05786 0.06283 0.06334 0.07175 0.07658 Eigenvalues --- 0.07962 0.08045 0.09512 0.12830 0.13217 Eigenvalues --- 0.15349 0.15620 0.15715 0.15975 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16065 0.16136 Eigenvalues --- 0.16361 0.17314 0.19231 0.20085 0.21971 Eigenvalues --- 0.22805 0.22854 0.23025 0.23595 0.23763 Eigenvalues --- 0.23951 0.24386 0.24641 0.24790 0.24963 Eigenvalues --- 0.24993 0.25067 0.25524 0.25753 0.25825 Eigenvalues --- 0.26433 0.27877 0.31262 0.32818 0.33849 Eigenvalues --- 0.34161 0.34627 0.34985 0.35065 0.35315 Eigenvalues --- 0.35383 0.35392 0.35491 0.35583 0.35728 Eigenvalues --- 0.35904 0.35981 0.36382 0.37010 0.38626 Eigenvalues --- 0.39487 0.39580 0.40677 0.41456 0.41937 Eigenvalues --- 0.42842 0.43120 0.44205 0.44444 0.45107 Eigenvalues --- 0.45327 0.45964 0.46119 0.46461 0.48437 Eigenvalues --- 0.48522 0.49620 0.50674 0.50886 0.51143 Eigenvalues --- 0.52241 0.53147 0.53339 0.54535 0.55044 Eigenvalues --- 0.58947 0.64952 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.93777247D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23975259D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00001 -0.00001 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00001 -0.00001 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05699 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00009 -0.00009 -3.08224 D80 0.05915 -0.00000 0.00000 -0.00009 -0.00009 0.05906 D81 0.07006 -0.00000 0.00000 -0.00009 -0.00009 0.06996 D82 -3.07183 -0.00000 0.00000 -0.00009 -0.00009 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.297453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177189 5.322856 7.730772 2 9 0 -0.341232 7.439985 1.383438 3 9 0 2.915601 10.185427 4.810309 4 8 0 2.685872 5.923680 5.016330 5 1 0 1.734702 5.741363 4.992851 6 7 0 5.232856 6.059843 1.634850 7 7 0 4.966872 8.137008 2.516456 8 7 0 4.760963 7.180758 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176332 15.990333 11 6 0 5.244867 7.411643 1.444659 12 6 0 4.921538 5.954236 2.915362 13 6 0 4.395561 7.545150 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115125 4.089766 16 6 0 1.184002 7.418069 3.178647 17 6 0 0.434386 8.130183 2.248615 18 6 0 0.408368 9.530878 2.237435 19 6 0 1.238059 10.186537 3.120792 20 6 0 2.025758 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184891 7.111528 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078922 6.425107 12.174327 27 6 0 0.735678 6.900968 13.432901 28 6 0 0.573059 8.281292 13.638888 29 6 0 0.760106 9.173042 12.568974 30 6 0 1.102897 8.687304 11.314423 31 6 0 0.218822 8.776021 14.936414 32 1 0 5.470370 7.872783 0.493097 33 1 0 4.800240 5.041103 3.478764 34 1 0 1.170423 6.336575 3.133244 35 1 0 -0.299893 10.041761 1.588204 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589695 4.602990 9.983525 38 1 0 1.205007 5.356360 12.040271 39 1 0 0.594167 6.212613 14.258558 40 1 0 0.635200 10.238391 12.727947 41 1 0 1.248210 9.369644 10.485606 42 1 0 4.649532 8.594100 4.953659 43 1 0 4.966928 6.935421 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601907 0.968771 0.000000 6 N 6.858609 5.747909 5.698567 4.235573 4.859495 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320807 5.517164 3.773459 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615449 11.772742 11.661763 11 C 7.299924 5.586507 4.944387 4.638892 5.263152 12 C 5.578375 5.678996 5.051494 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116155 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869487 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887321 2.979354 23 C 1.705932 8.486931 6.657552 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931153 8.470074 7.353274 7.243697 27 C 6.089554 12.109494 9.480972 8.694654 8.577714 28 C 6.799369 12.318271 9.330436 9.185359 9.085957 29 C 6.343520 11.372452 8.115908 8.444487 8.374001 30 C 5.031518 10.112655 6.916196 7.057578 7.002858 31 C 8.226836 13.630181 10.573412 10.612740 10.506259 32 H 8.350516 5.895315 5.523902 5.657921 6.224626 33 H 5.003934 6.048120 5.638169 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120912 38 H 4.417923 10.968156 8.861059 7.200733 7.077777 39 H 6.775663 12.967272 10.509125 9.480374 9.347525 40 H 7.177184 11.725288 8.239661 9.071439 9.014647 41 H 4.982831 9.439246 5.971154 6.622274 6.600867 42 H 4.952361 6.243892 2.357835 3.315272 4.078711 43 H 3.905434 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056373 0.000000 10 N 15.617343 14.421682 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123727 16 C 4.541068 3.907106 3.596370 5.630287 12.992330 17 C 5.261970 4.540399 4.593923 6.680195 13.790670 18 C 5.973850 4.775007 5.096956 6.927516 13.765744 19 C 5.932625 4.297655 4.643828 6.191725 12.975124 20 C 5.276115 3.573327 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792828 24 C 8.913051 8.074828 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394094 2.446095 5.404887 26 C 11.334424 10.550888 9.484368 3.731348 4.842387 27 C 12.654095 11.772832 10.752148 4.874927 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216897 10.946386 10.140491 4.228175 3.520372 30 C 10.846855 9.624830 8.788613 2.840127 4.845253 31 C 14.472380 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338793 4.246765 3.703477 5.833052 13.225164 35 H 6.816829 5.677020 6.109494 7.846716 14.429956 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729700 38 H 11.179949 10.610688 9.459459 4.089915 5.640754 39 H 13.449862 12.676783 11.608885 5.838484 3.496053 40 H 12.714382 11.289541 10.589801 4.864371 3.502419 41 H 10.255148 8.880045 8.148455 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827327 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859536 2.409750 18 C 5.339605 5.798333 5.148597 4.393068 2.816716 19 C 5.154025 5.614499 4.453366 3.858046 2.406984 20 C 4.620703 4.715353 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552235 10.035729 8.145404 7.335106 8.309304 27 C 12.818406 11.359417 9.380824 8.594378 9.504693 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122953 10.994110 8.713233 7.960494 8.632864 30 C 10.779400 9.622677 7.370873 6.585089 7.301249 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210225 34 H 4.539624 3.776840 3.834806 2.805314 2.179048 35 H 6.138607 6.762585 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524394 9.870867 8.192040 7.386678 8.451980 39 H 13.684396 12.143352 10.262625 9.484604 10.438844 40 H 12.512079 11.533147 9.161708 8.448409 8.997733 41 H 10.076991 9.081131 6.733424 5.967467 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514683 7.713438 8.313148 7.841729 6.714584 24 C 6.613577 7.707736 8.078406 7.443875 6.350730 25 C 7.919940 8.925705 9.174690 8.480107 7.460694 26 C 9.050927 10.091703 10.432511 9.805110 8.779319 27 C 10.277068 11.255666 11.504869 10.834526 9.862489 28 C 10.513566 11.392120 11.470908 10.709927 9.815241 29 C 9.562315 10.378028 10.343716 9.514398 8.658690 30 C 8.234585 9.107479 9.142521 8.330760 7.408472 31 C 11.875214 12.706055 12.722807 11.943087 11.099223 32 H 5.078572 5.339404 5.604986 5.492786 5.188212 33 H 4.337881 5.487838 6.402150 6.268395 5.287748 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854194 7.743556 38 H 9.098323 10.206100 10.684420 10.143413 9.078600 39 H 11.160890 12.163114 12.472081 11.842994 10.861074 40 H 9.972188 10.691177 10.516789 9.626191 8.858106 41 H 7.563360 8.369384 8.292385 7.409987 6.523696 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240074 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770230 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922680 10.077831 11.421355 33 H 4.681783 5.301905 6.654019 7.250967 8.699104 34 H 3.901881 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251450 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874216 2.723820 2.752500 2.168450 39 H 8.188764 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765980 3.475565 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563110 13.813047 14.034329 13.027052 11.697836 33 H 9.559106 10.911673 11.471531 10.771608 9.400143 34 H 9.041980 10.324267 10.700810 9.861385 8.512472 35 H 11.271527 12.297717 12.209844 11.065965 9.919764 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342173 9.491180 9.599411 8.570638 7.283312 43 H 7.720269 8.969605 9.325624 8.504973 7.178279 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090131 5.274454 3.869522 0.000000 35 H 13.418118 6.260963 7.388651 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564352 9.291098 8.960868 11.552637 39 H 2.677953 14.697668 11.630454 11.140918 13.266484 40 H 2.681273 13.366620 11.397664 10.371545 11.180650 41 H 4.606704 10.950683 8.969338 7.953791 9.056055 42 H 10.923355 4.592460 3.849912 4.529297 6.157826 43 H 10.701589 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340398 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518673 10.425863 8.902702 43 H 3.318123 6.060727 7.688042 9.794604 9.031550 41 42 43 41 H 0.000000 42 H 6.540099 0.000000 43 H 6.661145 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283434205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000076 -0.000044 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000188 -0.000000040 -0.000000160 2 9 -0.000000490 0.000000213 0.000000241 3 9 -0.000000312 0.000000142 0.000000071 4 8 -0.000000149 0.000000120 -0.000000170 5 1 -0.000000078 0.000000083 -0.000000054 6 7 -0.000000553 0.000000358 -0.000000395 7 7 -0.000000396 0.000000318 -0.000000190 8 7 -0.000000400 0.000000285 -0.000000260 9 7 0.000000167 -0.000000113 0.000000017 10 7 0.000000764 -0.000000574 0.000000295 11 6 -0.000000434 0.000000443 -0.000000276 12 6 -0.000000150 0.000000350 -0.000000300 13 6 -0.000000180 0.000000224 -0.000000232 14 6 -0.000000139 0.000000070 0.000000030 15 6 -0.000000321 0.000000251 0.000000006 16 6 -0.000000371 0.000000170 0.000000068 17 6 -0.000000443 0.000000115 0.000000172 18 6 -0.000000522 0.000000158 0.000000250 19 6 -0.000000376 0.000000170 0.000000299 20 6 -0.000000345 0.000000130 0.000000077 21 6 -0.000000056 0.000000010 0.000000024 22 6 0.000000100 0.000000008 -0.000000085 23 6 0.000000298 -0.000000157 -0.000000055 24 6 0.000000279 -0.000000130 -0.000000032 25 6 0.000000414 -0.000000258 0.000000088 26 6 0.000000515 -0.000000314 0.000000070 27 6 0.000000640 -0.000000340 0.000000109 28 6 0.000000590 -0.000000412 0.000000188 29 6 0.000000428 -0.000000404 0.000000244 30 6 0.000000342 -0.000000254 0.000000182 31 6 0.000000711 -0.000000534 0.000000162 32 1 -0.000000602 0.000000477 -0.000000300 33 1 -0.000000214 0.000000288 -0.000000381 34 1 -0.000000288 0.000000161 0.000000030 35 1 -0.000000602 0.000000204 0.000000341 36 1 -0.000000070 0.000000010 0.000000026 37 1 0.000000387 -0.000000217 -0.000000076 38 1 0.000000588 -0.000000337 -0.000000042 39 1 0.000000740 -0.000000450 0.000000060 40 1 0.000000421 -0.000000389 0.000000273 41 1 0.000000245 -0.000000232 0.000000169 42 1 -0.000000206 0.000000209 -0.000000168 43 1 -0.000000122 0.000000187 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000026 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 18 19 21 93 DE= -2.86D-11 DEPred=-1.30D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00355 0.00494 0.00583 0.00960 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01826 0.01947 0.01980 0.02012 Eigenvalues --- 0.02018 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02294 0.02339 0.02420 0.02434 Eigenvalues --- 0.02521 0.03634 0.04590 0.04908 0.05491 Eigenvalues --- 0.06113 0.06281 0.06353 0.07333 0.07675 Eigenvalues --- 0.07961 0.08072 0.09524 0.12831 0.13208 Eigenvalues --- 0.15338 0.15631 0.15721 0.15975 0.15983 Eigenvalues --- 0.16001 0.16004 0.16012 0.16068 0.16135 Eigenvalues --- 0.16356 0.17313 0.19274 0.20074 0.21972 Eigenvalues --- 0.22817 0.22864 0.23025 0.23595 0.23761 Eigenvalues --- 0.23954 0.24388 0.24641 0.24786 0.24961 Eigenvalues --- 0.24991 0.25078 0.25522 0.25752 0.25824 Eigenvalues --- 0.26441 0.27871 0.31255 0.32810 0.33838 Eigenvalues --- 0.34157 0.34622 0.34983 0.35065 0.35314 Eigenvalues --- 0.35383 0.35392 0.35490 0.35582 0.35727 Eigenvalues --- 0.35904 0.35980 0.36369 0.37009 0.38634 Eigenvalues --- 0.39476 0.39589 0.40679 0.41449 0.41938 Eigenvalues --- 0.42849 0.43124 0.44201 0.44454 0.45106 Eigenvalues --- 0.45337 0.45969 0.46119 0.46478 0.48439 Eigenvalues --- 0.48531 0.49614 0.50673 0.50875 0.51136 Eigenvalues --- 0.52234 0.53144 0.53304 0.54551 0.55043 Eigenvalues --- 0.58951 0.64961 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.47346564D-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: 0.44311 0.55689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R35 2.78986 0.00000 -0.00000 0.00000 -0.00000 2.78986 R36 2.65538 0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 -0.00000 0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 -0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 0.00000 1.91396 A21 1.83187 -0.00000 -0.00000 0.00000 -0.00000 1.83187 A22 1.94565 0.00000 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0.00781 D76 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00001 0.00000 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08224 0.00000 0.00005 -0.00000 0.00005 -3.08219 D80 0.05906 0.00000 0.00005 0.00000 0.00005 0.05911 D81 0.06996 0.00000 0.00005 0.00000 0.00005 0.07002 D82 -3.07192 0.00000 0.00005 0.00000 0.00005 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00001 0.00000 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13337 0.00000 0.00001 0.00000 0.00001 -3.13336 D87 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 -0.00000 0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 -0.00000 -0.00000 -0.00000 3.13515 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.449036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730770 2 9 0 -0.341230 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059828 1.634852 7 7 0 4.966877 8.136994 2.516459 8 7 0 4.760961 7.180746 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176328 15.990334 11 6 0 5.244870 7.411627 1.444662 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819533 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237433 19 6 0 1.238079 10.186550 3.120791 20 6 0 2.025771 9.511049 4.009957 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078978 6.425111 12.174340 27 6 0 0.735734 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760051 9.173036 12.568963 30 6 0 1.102842 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470376 7.872767 0.493100 33 1 0 4.800225 5.041090 3.478766 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299872 10.041787 1.588200 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589678 4.602991 9.983522 38 1 0 1.205111 5.356368 12.040294 39 1 0 0.594267 6.212618 14.258581 40 1 0 0.635102 10.238381 12.727926 41 1 0 1.248114 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935405 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931180 8.470072 7.353274 7.243705 27 C 6.089553 12.109518 9.480971 8.694655 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224626 33 H 5.003930 6.048124 5.638170 2.759276 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417922 10.968201 8.861054 7.200733 7.077793 39 H 6.775663 12.967309 10.509123 9.480374 9.347536 40 H 7.177183 11.725256 8.239670 9.071439 9.014634 41 H 4.982830 9.439208 5.971163 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765749 19 C 5.932625 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348712 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484353 3.731347 4.842387 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624841 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179926 10.610665 9.459434 4.089912 5.640755 39 H 13.449845 12.676766 11.608866 5.838483 3.496052 40 H 12.714396 11.289560 10.589819 4.864373 3.502419 41 H 10.255165 8.880066 8.148477 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145388 7.335103 8.309313 27 C 12.818395 11.359404 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640253 8.875935 9.654962 29 C 12.122962 10.994118 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930064 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192012 7.386673 8.451993 39 H 13.684380 12.143333 10.262605 9.484601 10.438854 40 H 12.512096 11.533163 9.161728 8.448413 8.997726 41 H 10.077010 9.081149 6.733449 5.967471 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050943 10.091725 10.432532 9.805125 8.779327 27 C 10.277082 11.255685 11.504890 10.834540 9.862497 28 C 10.513568 11.392124 11.470913 10.709932 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234574 9.107465 9.142509 8.330753 7.408469 31 C 11.875216 12.706058 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206136 10.684454 10.143435 9.078611 39 H 11.160911 12.163144 12.472110 11.843014 10.861085 40 H 9.972170 10.691152 10.516767 9.626178 8.858101 41 H 7.563336 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250963 8.699100 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563099 13.813038 14.034329 13.027061 11.697846 33 H 9.559090 10.911660 11.471528 10.771614 9.400151 34 H 9.041995 10.324280 10.700811 9.861374 8.512460 35 H 11.271553 12.297742 12.209851 11.065952 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342155 9.491166 9.599411 8.570653 7.283328 43 H 7.720245 8.969585 9.325621 8.504988 7.178296 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564332 9.291071 8.960895 11.552678 39 H 2.677953 14.697653 11.630434 11.140939 13.266520 40 H 2.681273 13.366636 11.397678 10.371526 11.180622 41 H 4.606704 10.950701 8.969355 7.953766 9.056019 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518642 10.425840 8.902729 43 H 3.318123 6.060722 7.688000 9.794573 9.031578 41 42 43 41 H 0.000000 42 H 6.540132 0.000000 43 H 6.661180 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282827595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000042 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2513 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000160 -0.000000051 -0.000000101 2 9 -0.000000514 0.000000183 0.000000207 3 9 -0.000000265 0.000000168 0.000000097 4 8 -0.000000095 0.000000128 -0.000000137 5 1 -0.000000117 0.000000078 -0.000000060 6 7 -0.000000427 0.000000445 -0.000000358 7 7 -0.000000421 0.000000363 -0.000000245 8 7 -0.000000307 0.000000297 -0.000000227 9 7 0.000000161 -0.000000105 0.000000051 10 7 0.000000771 -0.000000572 0.000000291 11 6 -0.000000489 0.000000363 -0.000000302 12 6 -0.000000286 0.000000305 -0.000000385 13 6 -0.000000216 0.000000203 -0.000000198 14 6 -0.000000150 0.000000147 -0.000000108 15 6 -0.000000267 0.000000106 0.000000060 16 6 -0.000000314 0.000000150 0.000000108 17 6 -0.000000446 0.000000226 0.000000184 18 6 -0.000000501 0.000000209 0.000000277 19 6 -0.000000483 0.000000152 0.000000186 20 6 -0.000000371 0.000000128 0.000000092 21 6 -0.000000042 0.000000032 -0.000000040 22 6 0.000000074 -0.000000045 -0.000000007 23 6 0.000000309 -0.000000138 -0.000000068 24 6 0.000000292 -0.000000200 -0.000000005 25 6 0.000000394 -0.000000264 0.000000070 26 6 0.000000530 -0.000000326 0.000000008 27 6 0.000000623 -0.000000438 0.000000085 28 6 0.000000586 -0.000000420 0.000000195 29 6 0.000000467 -0.000000337 0.000000193 30 6 0.000000373 -0.000000294 0.000000139 31 6 0.000000680 -0.000000495 0.000000271 32 1 -0.000000603 0.000000473 -0.000000274 33 1 -0.000000215 0.000000283 -0.000000370 34 1 -0.000000299 0.000000161 0.000000022 35 1 -0.000000573 0.000000176 0.000000368 36 1 -0.000000082 0.000000042 0.000000041 37 1 0.000000403 -0.000000169 -0.000000120 38 1 0.000000551 -0.000000304 -0.000000029 39 1 0.000000720 -0.000000458 0.000000078 40 1 0.000000433 -0.000000361 0.000000288 41 1 0.000000263 -0.000000226 0.000000183 42 1 -0.000000215 0.000000208 -0.000000174 43 1 -0.000000093 0.000000178 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 0.000000013 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 18 19 21 94 DE= 4.55D-12 DEPred=-1.45D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00371 0.00481 0.00575 0.00959 Eigenvalues --- 0.01215 0.01471 0.01471 0.01614 0.01738 Eigenvalues --- 0.01774 0.01825 0.01947 0.01982 0.02012 Eigenvalues --- 0.02019 0.02041 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02283 0.02341 0.02419 0.02434 Eigenvalues --- 0.02515 0.03633 0.04592 0.04903 0.05458 Eigenvalues --- 0.05794 0.06281 0.06333 0.07187 0.07657 Eigenvalues --- 0.07962 0.08044 0.09515 0.12830 0.13210 Eigenvalues --- 0.15344 0.15621 0.15715 0.15975 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16067 0.16136 Eigenvalues --- 0.16362 0.17314 0.19234 0.20082 0.21971 Eigenvalues --- 0.22807 0.22852 0.23025 0.23595 0.23760 Eigenvalues --- 0.23953 0.24384 0.24642 0.24793 0.24963 Eigenvalues --- 0.24991 0.25063 0.25524 0.25755 0.25827 Eigenvalues --- 0.26449 0.27875 0.31261 0.32816 0.33850 Eigenvalues --- 0.34161 0.34633 0.34984 0.35065 0.35315 Eigenvalues --- 0.35383 0.35392 0.35491 0.35582 0.35728 Eigenvalues --- 0.35908 0.35983 0.36382 0.37019 0.38630 Eigenvalues --- 0.39486 0.39577 0.40678 0.41455 0.41938 Eigenvalues --- 0.42848 0.43125 0.44204 0.44479 0.45108 Eigenvalues --- 0.45335 0.45962 0.46119 0.46465 0.48441 Eigenvalues --- 0.48525 0.49637 0.50678 0.50873 0.51132 Eigenvalues --- 0.52242 0.53153 0.53304 0.54533 0.55041 Eigenvalues --- 0.58957 0.64944 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.73073979D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70136 0.29864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 0.00000 1.78863 A4 1.78401 -0.00000 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0.00000 3.13929 D77 -3.12582 -0.00000 -0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 -0.00000 0.00000 -0.00000 0.00565 D79 -3.08219 -0.00000 -0.00001 0.00000 -0.00001 -3.08220 D80 0.05911 -0.00000 -0.00001 0.00000 -0.00001 0.05909 D81 0.07002 -0.00000 -0.00002 -0.00000 -0.00002 0.07000 D82 -3.07187 -0.00000 -0.00002 -0.00000 -0.00002 -3.07189 D83 -3.13920 0.00000 -0.00000 0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 -0.00000 0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 -0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.005885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322856 7.730770 2 9 0 -0.341231 7.440003 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741368 4.992850 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516457 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411632 1.444661 12 6 0 4.921533 5.954226 2.915364 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434390 8.130196 2.248613 18 6 0 0.408379 9.530892 2.237434 19 6 0 1.238073 10.186547 3.120792 20 6 0 2.025767 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735717 6.900970 13.432910 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102859 8.687302 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872771 0.493099 33 1 0 4.800231 5.041093 3.478766 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299878 10.041779 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205080 5.356365 12.040287 39 1 0 0.594237 6.212617 14.258574 40 1 0 0.635131 10.238384 12.727932 41 1 0 1.248143 9.369639 10.485591 42 1 0 4.649536 8.594092 4.953661 43 1 0 4.966923 6.935410 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708113 10.931172 8.470072 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694655 8.577718 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372440 8.115912 8.444486 8.373995 30 C 5.031517 10.112642 6.916199 7.057577 7.002851 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968187 8.861055 7.200734 7.077788 39 H 6.775663 12.967297 10.509123 9.480374 9.347532 40 H 7.177183 11.725265 8.239667 9.071439 9.014638 41 H 4.982830 9.439219 5.971160 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775006 5.096957 6.927518 13.765747 19 C 5.932626 4.297655 4.643828 6.191727 12.975127 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550879 9.484358 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218405 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729697 38 H 11.179933 10.610672 9.459441 4.089913 5.640755 39 H 13.449850 12.676771 11.608872 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035719 8.145393 7.335104 8.309310 27 C 12.818398 11.359408 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622683 7.370882 6.585090 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524378 9.870850 8.192020 7.386674 8.451989 39 H 13.684385 12.143338 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161722 8.448412 8.997728 41 H 10.077004 9.081144 6.733442 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050938 10.091718 10.432525 9.805120 8.779325 27 C 10.277077 11.255679 11.504883 10.834536 9.862494 28 C 10.513567 11.392122 11.470911 10.709931 9.815243 29 C 9.562308 10.378019 10.343708 9.514394 8.658688 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098341 10.206125 10.684444 10.143428 9.078608 39 H 11.160905 12.163134 12.472101 11.843008 10.861081 40 H 9.972175 10.691159 10.516773 9.626182 8.858103 41 H 7.563343 8.369362 8.292364 7.409973 6.523690 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130775 43 H 2.765979 3.475564 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027058 11.697843 33 H 9.559095 10.911664 11.471528 10.771612 9.400148 34 H 9.041991 10.324276 10.700811 9.861377 8.512463 35 H 11.271545 12.297734 12.209848 11.065956 9.919753 36 H 6.275000 7.346105 7.333727 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315835 4.323178 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720252 8.969591 9.325622 8.504983 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869526 0.000000 35 H 13.418122 6.260963 7.388654 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564338 9.291079 8.960887 11.552666 39 H 2.677953 14.697658 11.630440 11.140933 13.266509 40 H 2.681273 13.366632 11.397674 10.371531 11.180630 41 H 4.606704 10.950696 8.969350 7.953773 9.056029 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518651 10.425847 8.902721 43 H 3.318123 6.060724 7.688012 9.794583 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661170 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282856093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1793 1282. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000151 -0.000000043 -0.000000080 2 9 -0.000000498 0.000000197 0.000000224 3 9 -0.000000317 0.000000126 0.000000052 4 8 -0.000000098 0.000000107 -0.000000139 5 1 -0.000000107 0.000000096 -0.000000060 6 7 -0.000000420 0.000000383 -0.000000356 7 7 -0.000000425 0.000000356 -0.000000223 8 7 -0.000000296 0.000000278 -0.000000278 9 7 0.000000146 -0.000000134 0.000000107 10 7 0.000000773 -0.000000578 0.000000278 11 6 -0.000000498 0.000000432 -0.000000288 12 6 -0.000000312 0.000000316 -0.000000326 13 6 -0.000000167 0.000000204 -0.000000220 14 6 -0.000000154 0.000000069 -0.000000097 15 6 -0.000000253 0.000000170 0.000000070 16 6 -0.000000366 0.000000132 0.000000046 17 6 -0.000000473 0.000000144 0.000000170 18 6 -0.000000519 0.000000163 0.000000243 19 6 -0.000000422 0.000000220 0.000000261 20 6 -0.000000303 0.000000192 0.000000139 21 6 -0.000000051 0.000000046 -0.000000004 22 6 0.000000080 -0.000000073 -0.000000015 23 6 0.000000309 -0.000000094 -0.000000080 24 6 0.000000300 -0.000000207 -0.000000015 25 6 0.000000400 -0.000000277 0.000000053 26 6 0.000000542 -0.000000312 -0.000000009 27 6 0.000000642 -0.000000478 0.000000070 28 6 0.000000598 -0.000000435 0.000000151 29 6 0.000000464 -0.000000319 0.000000152 30 6 0.000000363 -0.000000315 0.000000143 31 6 0.000000658 -0.000000463 0.000000354 32 1 -0.000000597 0.000000477 -0.000000296 33 1 -0.000000214 0.000000290 -0.000000381 34 1 -0.000000295 0.000000151 0.000000026 35 1 -0.000000597 0.000000199 0.000000342 36 1 -0.000000082 0.000000059 0.000000035 37 1 0.000000406 -0.000000148 -0.000000136 38 1 0.000000564 -0.000000291 -0.000000020 39 1 0.000000733 -0.000000455 0.000000088 40 1 0.000000416 -0.000000358 0.000000291 41 1 0.000000247 -0.000000226 0.000000185 42 1 -0.000000222 0.000000215 -0.000000172 43 1 -0.000000105 0.000000183 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 21 95 DE= -9.09D-13 DEPred=-2.01D-12 R= 4.53D-01 Trust test= 4.53D-01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00359 0.00493 0.00580 0.00959 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01825 0.01947 0.01979 0.02011 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02135 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02292 0.02341 0.02420 0.02434 Eigenvalues --- 0.02519 0.03634 0.04590 0.04909 0.05488 Eigenvalues --- 0.06051 0.06281 0.06353 0.07292 0.07670 Eigenvalues --- 0.07961 0.08059 0.09519 0.12831 0.13214 Eigenvalues --- 0.15335 0.15630 0.15721 0.15974 0.15983 Eigenvalues --- 0.16002 0.16004 0.16012 0.16064 0.16134 Eigenvalues --- 0.16358 0.17317 0.19265 0.20090 0.21971 Eigenvalues --- 0.22812 0.22864 0.23025 0.23594 0.23759 Eigenvalues --- 0.23956 0.24387 0.24643 0.24786 0.24961 Eigenvalues --- 0.24992 0.25076 0.25522 0.25754 0.25826 Eigenvalues --- 0.26454 0.27868 0.31258 0.32802 0.33846 Eigenvalues --- 0.34158 0.34627 0.34983 0.35067 0.35314 Eigenvalues --- 0.35382 0.35392 0.35490 0.35582 0.35729 Eigenvalues --- 0.35911 0.35981 0.36364 0.37017 0.38651 Eigenvalues --- 0.39472 0.39581 0.40659 0.41472 0.41940 Eigenvalues --- 0.42839 0.43148 0.44203 0.44518 0.45108 Eigenvalues --- 0.45335 0.45972 0.46122 0.46477 0.48440 Eigenvalues --- 0.48522 0.49639 0.50672 0.50869 0.51118 Eigenvalues --- 0.52236 0.53147 0.53273 0.54547 0.55040 Eigenvalues --- 0.58957 0.64972 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.26554179D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96223309D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 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1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 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-3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.195286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322857 7.730767 2 9 0 -0.341226 7.440032 1.383425 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685847 5.923681 5.016325 5 1 0 1.734674 5.741376 4.992846 6 7 0 5.232845 6.059816 1.634855 7 7 0 4.966883 8.136983 2.516463 8 7 0 4.760959 7.180735 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990337 11 6 0 5.244874 7.411616 1.444666 12 6 0 4.921522 5.954211 2.915367 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115138 4.089763 16 6 0 1.184002 7.418093 3.178640 17 6 0 0.434398 8.130218 2.248606 18 6 0 0.408399 9.530914 2.237429 19 6 0 1.238095 10.186561 3.120790 20 6 0 2.025782 9.511055 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079026 6.425114 12.174351 27 6 0 0.735783 6.900972 13.432926 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760005 9.173031 12.568953 30 6 0 1.102796 8.687297 11.314402 31 6 0 0.218823 8.776014 14.936418 32 1 0 5.470385 7.872754 0.493105 33 1 0 4.800210 5.041079 3.478767 34 1 0 1.170408 6.336599 3.133235 35 1 0 -0.299852 10.041808 1.588195 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589663 4.602993 9.983519 38 1 0 1.205200 5.356375 12.040313 39 1 0 0.594353 6.212623 14.258601 40 1 0 0.635020 10.238374 12.727909 41 1 0 1.248032 9.369631 10.485567 42 1 0 4.649540 8.594077 4.953665 43 1 0 4.966913 6.935393 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472252 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615456 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068094 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575772 8.617749 6.112433 4.933777 4.880474 25 C 4.013218 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931205 8.470070 7.353274 7.243714 27 C 6.089552 12.109542 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372425 8.115918 8.444486 8.373986 30 C 5.031516 10.112624 6.916206 7.057576 7.002841 31 C 8.226834 13.630191 10.573418 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003926 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032446 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968241 8.861048 7.200733 7.077808 39 H 6.775662 12.967344 10.509120 9.480375 9.347547 40 H 7.177182 11.725233 8.239677 9.071438 9.014623 41 H 4.982830 9.439178 5.971171 6.622272 6.600837 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421685 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412795 15 C 4.557784 3.368011 2.990848 4.689534 12.123733 16 C 4.541070 3.907106 3.596370 5.630291 12.992336 17 C 5.261972 4.540398 4.593924 6.680202 13.790679 18 C 5.973851 4.775006 5.096956 6.927523 13.765757 19 C 5.932626 4.297655 4.643828 6.191732 12.975136 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929899 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334400 10.550864 9.484340 3.731346 4.842388 27 C 12.654074 11.772812 10.752125 4.874925 3.516411 28 C 13.066958 11.959721 11.055561 5.079744 2.596641 29 C 12.216911 10.946405 10.140509 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048068 34 H 4.338795 4.246765 3.703478 5.833056 13.225168 35 H 6.816830 5.677019 6.109494 7.846725 14.429971 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224711 8.924777 7.692351 3.348815 7.729693 38 H 11.179906 10.610644 9.459411 4.089909 5.640755 39 H 13.449830 12.676751 11.608849 5.838482 3.496053 40 H 12.714408 11.289576 10.589834 4.864375 3.502419 41 H 10.255179 8.880084 8.148495 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415585 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090914 26 C 11.552212 10.035701 8.145374 7.335101 8.309320 27 C 12.818386 11.359393 9.380798 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875936 9.654965 29 C 12.122970 10.994123 8.713253 7.960499 8.632859 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462023 13.213009 11.014149 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524353 9.870820 8.191987 7.386668 8.452004 39 H 13.684365 12.143316 10.262587 9.484599 10.438865 40 H 12.512109 11.533175 9.161745 8.448417 8.997721 41 H 10.077026 9.081164 6.733470 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313159 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350735 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050958 10.091745 10.432553 9.805139 8.779334 27 C 10.277096 11.255704 11.504909 10.834554 9.862504 28 C 10.513572 11.392130 11.470920 10.709939 9.815249 29 C 9.562300 10.378008 10.343699 9.514390 8.658688 30 C 8.234567 9.107455 9.142500 8.330749 7.408468 31 C 11.875220 12.706065 12.722819 11.943099 11.099232 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487840 6.402152 6.268396 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743561 38 H 9.098372 10.206168 10.684485 10.143455 9.078620 39 H 11.160932 12.163171 12.472138 11.843033 10.861094 40 H 9.972157 10.691134 10.516750 9.626169 8.858099 41 H 7.563318 8.369328 8.292332 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866387 9.922674 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699095 34 H 3.901881 4.645475 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251463 8.982978 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723822 2.752498 2.168449 39 H 8.188758 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925862 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563089 13.813030 14.034328 13.027069 11.697853 33 H 9.559076 10.911648 11.471524 10.771619 9.400156 34 H 9.042011 10.324294 10.700815 9.861367 8.512452 35 H 11.271578 12.297766 12.209860 11.065945 9.919739 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342139 9.491152 9.599410 8.570664 7.283340 43 H 7.720222 8.969566 9.325617 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418134 6.260963 7.388653 4.275206 0.000000 36 H 8.652556 6.856888 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078669 10.180003 38 H 4.588496 12.564314 9.291048 8.960920 11.552716 39 H 2.677953 14.697640 11.630416 11.140960 13.266554 40 H 2.681273 13.366650 11.397689 10.371512 11.180602 41 H 4.606705 10.950717 8.969369 7.953747 9.055992 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518613 10.425819 8.902750 43 H 3.318124 6.060717 7.687962 9.794545 9.031599 41 42 43 41 H 0.000000 42 H 6.540159 0.000000 43 H 6.661209 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281815631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2850 1257. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000168 -0.000000037 -0.000000135 2 9 -0.000000504 0.000000194 0.000000215 3 9 -0.000000325 0.000000109 0.000000039 4 8 -0.000000111 0.000000126 -0.000000142 5 1 -0.000000093 0.000000088 -0.000000056 6 7 -0.000000426 0.000000397 -0.000000362 7 7 -0.000000411 0.000000352 -0.000000231 8 7 -0.000000304 0.000000282 -0.000000273 9 7 0.000000173 -0.000000112 -0.000000027 10 7 0.000000767 -0.000000571 0.000000297 11 6 -0.000000504 0.000000420 -0.000000285 12 6 -0.000000291 0.000000322 -0.000000339 13 6 -0.000000204 0.000000194 -0.000000201 14 6 -0.000000144 0.000000134 -0.000000074 15 6 -0.000000292 0.000000158 0.000000048 16 6 -0.000000312 0.000000176 0.000000099 17 6 -0.000000449 0.000000153 0.000000188 18 6 -0.000000502 0.000000182 0.000000267 19 6 -0.000000435 0.000000190 0.000000237 20 6 -0.000000321 0.000000143 0.000000146 21 6 -0.000000068 0.000000067 -0.000000021 22 6 0.000000079 -0.000000017 -0.000000030 23 6 0.000000314 -0.000000157 -0.000000087 24 6 0.000000298 -0.000000171 0.000000046 25 6 0.000000383 -0.000000245 0.000000067 26 6 0.000000528 -0.000000318 0.000000060 27 6 0.000000609 -0.000000362 0.000000110 28 6 0.000000589 -0.000000421 0.000000185 29 6 0.000000458 -0.000000382 0.000000247 30 6 0.000000355 -0.000000265 0.000000179 31 6 0.000000713 -0.000000536 0.000000169 32 1 -0.000000602 0.000000470 -0.000000285 33 1 -0.000000212 0.000000293 -0.000000381 34 1 -0.000000299 0.000000162 0.000000023 35 1 -0.000000594 0.000000191 0.000000353 36 1 -0.000000080 0.000000005 0.000000037 37 1 0.000000400 -0.000000208 -0.000000096 38 1 0.000000546 -0.000000321 -0.000000032 39 1 0.000000724 -0.000000451 0.000000058 40 1 0.000000438 -0.000000387 0.000000278 41 1 0.000000267 -0.000000228 0.000000184 42 1 -0.000000222 0.000000191 -0.000000179 43 1 -0.000000102 0.000000189 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000014 Search for a local minimum. Step number 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 18 19 21 96 DE= 2.23D-11 DEPred=-5.20D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00366 0.00486 0.00575 0.00959 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01826 0.01947 0.01980 0.02012 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02290 0.02341 0.02419 0.02434 Eigenvalues --- 0.02517 0.03635 0.04592 0.04906 0.05475 Eigenvalues --- 0.05892 0.06280 0.06342 0.07207 0.07661 Eigenvalues --- 0.07961 0.08048 0.09514 0.12830 0.13213 Eigenvalues --- 0.15343 0.15624 0.15713 0.15974 0.15983 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16135 Eigenvalues --- 0.16359 0.17324 0.19241 0.20091 0.21969 Eigenvalues --- 0.22802 0.22852 0.23026 0.23594 0.23761 Eigenvalues --- 0.23951 0.24386 0.24644 0.24783 0.24961 Eigenvalues --- 0.24992 0.25070 0.25519 0.25757 0.25829 Eigenvalues --- 0.26444 0.27867 0.31266 0.32799 0.33854 Eigenvalues --- 0.34158 0.34625 0.34984 0.35066 0.35315 Eigenvalues --- 0.35381 0.35391 0.35490 0.35582 0.35726 Eigenvalues --- 0.35910 0.35980 0.36375 0.37026 0.38634 Eigenvalues --- 0.39492 0.39568 0.40662 0.41460 0.41938 Eigenvalues --- 0.42822 0.43149 0.44201 0.44472 0.45108 Eigenvalues --- 0.45333 0.45973 0.46123 0.46469 0.48435 Eigenvalues --- 0.48517 0.49613 0.50665 0.50863 0.51117 Eigenvalues --- 0.52236 0.53144 0.53280 0.54541 0.55038 Eigenvalues --- 0.58951 0.64953 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.31915875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15843738D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 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1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00006 -0.00006 -3.08220 D80 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05909 D81 0.07006 -0.00000 0.00000 -0.00006 -0.00006 0.07000 D82 -3.07183 -0.00000 0.00000 -0.00006 -0.00006 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.237382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322857 7.730770 2 9 0 -0.341230 7.440003 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992850 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444662 12 6 0 4.921532 5.954226 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434390 8.130196 2.248612 18 6 0 0.408379 9.530892 2.237433 19 6 0 1.238073 10.186547 3.120791 20 6 0 2.025768 9.511048 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735718 6.900969 13.432910 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102858 8.687301 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872771 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299878 10.041779 1.588201 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589684 4.602991 9.983523 38 1 0 1.205080 5.356365 12.040287 39 1 0 0.594237 6.212616 14.258574 40 1 0 0.635131 10.238384 12.727932 41 1 0 1.248142 9.369639 10.485591 42 1 0 4.649535 8.594092 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772741 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931172 8.470073 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694654 8.577718 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372440 8.115912 8.444486 8.373995 30 C 5.031517 10.112642 6.916200 7.057577 7.002851 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523903 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968188 8.861055 7.200733 7.077788 39 H 6.775663 12.967298 10.509124 9.480374 9.347533 40 H 7.177183 11.725266 8.239668 9.071439 9.014638 41 H 4.982830 9.439220 5.971161 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775006 5.096956 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550879 9.484357 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179932 10.610671 9.459441 4.089913 5.640755 39 H 13.449849 12.676771 11.608871 5.838483 3.496052 40 H 12.714392 11.289555 10.589814 4.864373 3.502419 41 H 10.255160 8.880060 8.148471 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659009 4.772694 5.908835 24 C 9.078189 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622682 7.370882 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524378 9.870849 8.192020 7.386674 8.451989 39 H 13.684384 12.143338 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161723 8.448412 8.997728 41 H 10.077005 9.081144 6.733442 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050938 10.091719 10.432526 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562308 10.378019 10.343709 9.514394 8.658689 30 C 8.234578 9.107469 9.142513 8.330755 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098341 10.206125 10.684444 10.143429 9.078608 39 H 11.160905 12.163135 12.472102 11.843009 10.861082 40 H 9.972175 10.691160 10.516774 9.626182 8.858103 41 H 7.563344 8.369362 8.292364 7.409974 6.523691 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771612 9.400148 34 H 9.041991 10.324276 10.700811 9.861377 8.512464 35 H 11.271546 12.297735 12.209850 11.065957 9.919754 36 H 6.275000 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720251 8.969590 9.325622 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418123 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078664 10.179995 38 H 4.588495 12.564337 9.291078 8.960887 11.552667 39 H 2.677953 14.697657 11.630439 11.140933 13.266510 40 H 2.681273 13.366632 11.397673 10.371532 11.180631 41 H 4.606704 10.950696 8.969350 7.953773 9.056030 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518651 10.425847 8.902721 43 H 3.318123 6.060723 7.688012 9.794582 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661170 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283049948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000178 -0.000000055 -0.000000152 2 9 -0.000000490 0.000000212 0.000000238 3 9 -0.000000281 0.000000162 0.000000088 4 8 -0.000000121 0.000000128 -0.000000145 5 1 -0.000000102 0.000000074 -0.000000057 6 7 -0.000000468 0.000000389 -0.000000384 7 7 -0.000000419 0.000000317 -0.000000214 8 7 -0.000000334 0.000000295 -0.000000249 9 7 0.000000171 -0.000000089 0.000000016 10 7 0.000000767 -0.000000574 0.000000293 11 6 -0.000000469 0.000000432 -0.000000286 12 6 -0.000000250 0.000000343 -0.000000326 13 6 -0.000000191 0.000000203 -0.000000219 14 6 -0.000000145 0.000000143 -0.000000047 15 6 -0.000000310 0.000000155 0.000000010 16 6 -0.000000341 0.000000181 0.000000088 17 6 -0.000000432 0.000000196 0.000000191 18 6 -0.000000498 0.000000181 0.000000282 19 6 -0.000000459 0.000000110 0.000000207 20 6 -0.000000371 0.000000127 0.000000082 21 6 -0.000000044 0.000000014 -0.000000019 22 6 0.000000091 -0.000000010 -0.000000050 23 6 0.000000303 -0.000000182 -0.000000062 24 6 0.000000278 -0.000000142 -0.000000002 25 6 0.000000405 -0.000000258 0.000000080 26 6 0.000000520 -0.000000333 0.000000065 27 6 0.000000632 -0.000000367 0.000000107 28 6 0.000000585 -0.000000413 0.000000204 29 6 0.000000439 -0.000000380 0.000000240 30 6 0.000000354 -0.000000252 0.000000160 31 6 0.000000703 -0.000000523 0.000000193 32 1 -0.000000600 0.000000474 -0.000000292 33 1 -0.000000215 0.000000281 -0.000000375 34 1 -0.000000294 0.000000171 0.000000026 35 1 -0.000000574 0.000000181 0.000000366 36 1 -0.000000078 0.000000022 0.000000035 37 1 0.000000392 -0.000000212 -0.000000084 38 1 0.000000574 -0.000000330 -0.000000040 39 1 0.000000735 -0.000000456 0.000000064 40 1 0.000000426 -0.000000376 0.000000275 41 1 0.000000253 -0.000000227 0.000000167 42 1 -0.000000212 0.000000202 -0.000000171 43 1 -0.000000106 0.000000185 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000014 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 18 19 21 97 DE= -5.18D-11 DEPred=-5.24D-12 R= 9.90D+00 Trust test= 9.90D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00357 0.00492 0.00580 0.00959 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01826 0.01947 0.01979 0.02011 Eigenvalues --- 0.02018 0.02044 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02295 0.02340 0.02420 0.02434 Eigenvalues --- 0.02519 0.03636 0.04591 0.04908 0.05486 Eigenvalues --- 0.06044 0.06279 0.06347 0.07286 0.07674 Eigenvalues --- 0.07961 0.08056 0.09520 0.12831 0.13203 Eigenvalues --- 0.15336 0.15630 0.15716 0.15974 0.15983 Eigenvalues --- 0.16001 0.16004 0.16012 0.16065 0.16135 Eigenvalues --- 0.16357 0.17327 0.19268 0.20069 0.21970 Eigenvalues --- 0.22808 0.22860 0.23026 0.23594 0.23760 Eigenvalues --- 0.23951 0.24387 0.24644 0.24779 0.24959 Eigenvalues --- 0.24991 0.25072 0.25518 0.25756 0.25829 Eigenvalues --- 0.26448 0.27864 0.31260 0.32804 0.33840 Eigenvalues --- 0.34153 0.34618 0.34984 0.35066 0.35315 Eigenvalues --- 0.35382 0.35391 0.35490 0.35582 0.35727 Eigenvalues --- 0.35905 0.35979 0.36372 0.37020 0.38637 Eigenvalues --- 0.39483 0.39577 0.40674 0.41454 0.41938 Eigenvalues --- 0.42827 0.43141 0.44197 0.44444 0.45109 Eigenvalues --- 0.45336 0.45971 0.46120 0.46466 0.48439 Eigenvalues --- 0.48524 0.49606 0.50668 0.50860 0.51128 Eigenvalues --- 0.52231 0.53133 0.53264 0.54547 0.55036 Eigenvalues --- 0.58951 0.64955 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.37175891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95884484D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00006 0.00006 -3.08215 D80 0.05909 0.00000 0.00000 0.00005 0.00005 0.05915 D81 0.07000 0.00000 0.00000 0.00006 0.00006 0.07006 D82 -3.07189 0.00000 0.00000 0.00006 0.00006 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.908895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322856 7.730767 2 9 0 -0.341226 7.440031 1.383425 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685847 5.923681 5.016325 5 1 0 1.734674 5.741375 4.992846 6 7 0 5.232844 6.059817 1.634855 7 7 0 4.966883 8.136984 2.516463 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411616 1.444666 12 6 0 4.921521 5.954212 2.915367 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418093 3.178640 17 6 0 0.434398 8.130218 2.248606 18 6 0 0.408399 9.530914 2.237429 19 6 0 1.238095 10.186560 3.120790 20 6 0 2.025782 9.511054 4.009956 21 6 0 2.528752 7.836983 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079024 6.425114 12.174351 27 6 0 0.735781 6.900972 13.432926 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760006 9.173032 12.568954 30 6 0 1.102798 8.687297 11.314402 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470385 7.872755 0.493105 33 1 0 4.800210 5.041079 3.478766 34 1 0 1.170408 6.336599 3.133235 35 1 0 -0.299852 10.041807 1.588195 36 1 0 2.529007 8.913008 6.599092 37 1 0 1.589664 4.602992 9.983520 38 1 0 1.205197 5.356374 12.040313 39 1 0 0.594351 6.212623 14.258601 40 1 0 0.635022 10.238374 12.727909 41 1 0 1.248035 9.369631 10.485567 42 1 0 4.649540 8.594077 4.953665 43 1 0 4.966913 6.935392 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747909 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878882 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944389 4.638892 5.263153 12 C 5.578368 5.678997 5.051495 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112433 4.933777 4.880474 25 C 4.013218 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931205 8.470070 7.353274 7.243713 27 C 6.089552 12.109542 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372425 8.115918 8.444486 8.373986 30 C 5.031517 10.112624 6.916205 7.057576 7.002841 31 C 8.226834 13.630191 10.573417 10.612739 10.506257 32 H 8.350511 5.895315 5.523904 5.657920 6.224627 33 H 5.003926 6.048122 5.638170 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968241 8.861049 7.200733 7.077807 39 H 6.775662 12.967343 10.509120 9.480375 9.347546 40 H 7.177182 11.725234 8.239677 9.071438 9.014623 41 H 4.982830 9.439179 5.971171 6.622272 6.600837 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541069 3.907106 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096956 6.927523 13.765756 19 C 5.932625 4.297655 4.643827 6.191732 12.975135 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334400 10.550865 9.484341 3.731346 4.842387 27 C 12.654074 11.772813 10.752125 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840131 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677018 6.109493 7.846725 14.429971 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924777 7.692351 3.348816 7.729693 38 H 11.179907 10.610645 9.459412 4.089909 5.640755 39 H 13.449830 12.676751 11.608850 5.838482 3.496052 40 H 12.714408 11.289575 10.589833 4.864375 3.502419 41 H 10.255179 8.880083 8.148494 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995449 3.238785 2.082301 4.548015 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154025 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090913 26 C 11.552212 10.035702 8.145375 7.335101 8.309320 27 C 12.818387 11.359394 9.380799 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122969 10.994124 8.713253 7.960499 8.632859 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930061 6.572362 5.720983 6.872482 38 H 11.524354 9.870821 8.191988 7.386669 8.452004 39 H 13.684366 12.143317 10.262587 9.484599 10.438864 40 H 12.512109 11.533175 9.161744 8.448417 8.997721 41 H 10.077025 9.081164 6.733470 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350735 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050958 10.091745 10.432552 9.805139 8.779334 27 C 10.277096 11.255704 11.504909 10.834554 9.862504 28 C 10.513572 11.392130 11.470920 10.709939 9.815248 29 C 9.562300 10.378008 10.343699 9.514390 8.658688 30 C 8.234567 9.107455 9.142501 8.330749 7.408468 31 C 11.875220 12.706064 12.722819 11.943099 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579327 9.256442 8.854202 7.743561 38 H 9.098372 10.206167 10.684484 10.143455 9.078620 39 H 11.160931 12.163171 12.472138 11.843033 10.861094 40 H 9.972157 10.691135 10.516751 9.626169 8.858099 41 H 7.563319 8.369329 8.292333 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251464 8.982978 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765979 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563089 13.813030 14.034328 13.027068 11.697853 33 H 9.559078 10.911649 11.471525 10.771619 9.400156 34 H 9.042010 10.324294 10.700815 9.861367 8.512452 35 H 11.271578 12.297765 12.209860 11.065945 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398638 3.878609 3.403459 2.148796 1.083347 42 H 8.342139 9.491152 9.599410 8.570664 7.283340 43 H 7.720223 8.969567 9.325618 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418133 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761939 7.267141 7.078670 10.180003 38 H 4.588496 12.564315 9.291050 8.960919 11.552715 39 H 2.677953 14.697640 11.630417 11.140959 13.266554 40 H 2.681273 13.366650 11.397689 10.371512 11.180602 41 H 4.606704 10.950716 8.969368 7.953747 9.055993 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701584 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223915 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340390 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518614 10.425820 8.902749 43 H 3.318124 6.060717 7.687963 9.794546 9.031599 41 42 43 41 H 0.000000 42 H 6.540158 0.000000 43 H 6.661208 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282097465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3354 242. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000047 -0.000000129 2 9 -0.000000499 0.000000194 0.000000221 3 9 -0.000000255 0.000000169 0.000000104 4 8 -0.000000094 0.000000129 -0.000000142 5 1 -0.000000111 0.000000083 -0.000000058 6 7 -0.000000424 0.000000435 -0.000000350 7 7 -0.000000409 0.000000379 -0.000000242 8 7 -0.000000301 0.000000290 -0.000000273 9 7 0.000000162 -0.000000102 0.000000019 10 7 0.000000772 -0.000000572 0.000000290 11 6 -0.000000507 0.000000370 -0.000000288 12 6 -0.000000286 0.000000297 -0.000000370 13 6 -0.000000228 0.000000198 -0.000000202 14 6 -0.000000133 0.000000149 -0.000000104 15 6 -0.000000264 0.000000072 0.000000072 16 6 -0.000000328 0.000000154 0.000000080 17 6 -0.000000446 0.000000221 0.000000192 18 6 -0.000000495 0.000000201 0.000000282 19 6 -0.000000504 0.000000144 0.000000165 20 6 -0.000000369 0.000000154 0.000000101 21 6 -0.000000053 0.000000053 -0.000000057 22 6 0.000000060 -0.000000054 0.000000025 23 6 0.000000313 -0.000000150 -0.000000069 24 6 0.000000307 -0.000000189 0.000000024 25 6 0.000000381 -0.000000261 0.000000063 26 6 0.000000529 -0.000000336 0.000000027 27 6 0.000000610 -0.000000423 0.000000087 28 6 0.000000586 -0.000000424 0.000000191 29 6 0.000000475 -0.000000345 0.000000211 30 6 0.000000374 -0.000000277 0.000000142 31 6 0.000000684 -0.000000500 0.000000262 32 1 -0.000000604 0.000000472 -0.000000275 33 1 -0.000000213 0.000000287 -0.000000375 34 1 -0.000000300 0.000000163 0.000000025 35 1 -0.000000571 0.000000172 0.000000375 36 1 -0.000000083 0.000000043 0.000000045 37 1 0.000000404 -0.000000179 -0.000000116 38 1 0.000000542 -0.000000304 -0.000000033 39 1 0.000000720 -0.000000459 0.000000071 40 1 0.000000437 -0.000000363 0.000000284 41 1 0.000000269 -0.000000227 0.000000183 42 1 -0.000000218 0.000000202 -0.000000178 43 1 -0.000000094 0.000000179 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 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 0.000000018 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 18 19 21 98 DE= 5.50D-11 DEPred=-4.91D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00377 0.00480 0.00572 0.00960 Eigenvalues --- 0.01216 0.01471 0.01471 0.01614 0.01738 Eigenvalues --- 0.01774 0.01826 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02041 0.02083 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02287 0.02342 0.02419 0.02434 Eigenvalues --- 0.02515 0.03636 0.04593 0.04905 0.05454 Eigenvalues --- 0.05782 0.06283 0.06335 0.07171 0.07659 Eigenvalues --- 0.07962 0.08041 0.09513 0.12830 0.13215 Eigenvalues --- 0.15346 0.15620 0.15714 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16062 0.16136 Eigenvalues --- 0.16361 0.17326 0.19233 0.20085 0.21969 Eigenvalues --- 0.22799 0.22856 0.23026 0.23593 0.23759 Eigenvalues --- 0.23950 0.24386 0.24646 0.24789 0.24961 Eigenvalues --- 0.24991 0.25065 0.25520 0.25760 0.25832 Eigenvalues --- 0.26454 0.27868 0.31262 0.32822 0.33850 Eigenvalues --- 0.34152 0.34627 0.34983 0.35065 0.35315 Eigenvalues --- 0.35382 0.35392 0.35491 0.35582 0.35730 Eigenvalues --- 0.35904 0.35981 0.36381 0.37022 0.38636 Eigenvalues --- 0.39485 0.39569 0.40687 0.41451 0.41937 Eigenvalues --- 0.42842 0.43121 0.44205 0.44449 0.45110 Eigenvalues --- 0.45330 0.45965 0.46120 0.46449 0.48436 Eigenvalues --- 0.48522 0.49621 0.50677 0.50865 0.51136 Eigenvalues --- 0.52239 0.53147 0.53262 0.54536 0.55034 Eigenvalues --- 0.58956 0.64953 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.19506410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24147807D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00009 -0.00009 -3.08224 D80 0.05915 -0.00000 0.00000 -0.00009 -0.00009 0.05906 D81 0.07006 -0.00000 0.00000 -0.00010 -0.00010 0.06996 D82 -3.07183 -0.00000 0.00000 -0.00009 -0.00009 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.372887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177190 5.322856 7.730772 2 9 0 -0.341232 7.439984 1.383437 3 9 0 2.915600 10.185427 4.810309 4 8 0 2.685873 5.923680 5.016330 5 1 0 1.734702 5.741363 4.992851 6 7 0 5.232856 6.059843 1.634850 7 7 0 4.966872 8.137008 2.516456 8 7 0 4.760963 7.180759 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068936 9.176332 15.990333 11 6 0 5.244868 7.411643 1.444659 12 6 0 4.921538 5.954236 2.915363 13 6 0 4.395561 7.545150 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989002 8.115125 4.089766 16 6 0 1.184002 7.418069 3.178647 17 6 0 0.434386 8.130182 2.248615 18 6 0 0.408367 9.530878 2.237435 19 6 0 1.238058 10.186537 3.120792 20 6 0 2.025758 9.511043 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184891 7.111528 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078921 6.425107 12.174327 27 6 0 0.735677 6.900968 13.432901 28 6 0 0.573059 8.281292 13.638889 29 6 0 0.760107 9.173042 12.568974 30 6 0 1.102898 8.687305 11.314423 31 6 0 0.218823 8.776021 14.936414 32 1 0 5.470370 7.872783 0.493097 33 1 0 4.800240 5.041103 3.478764 34 1 0 1.170423 6.336574 3.133244 35 1 0 -0.299893 10.041761 1.588203 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205005 5.356359 12.040271 39 1 0 0.594165 6.212613 14.258558 40 1 0 0.635202 10.238391 12.727947 41 1 0 1.248212 9.369644 10.485606 42 1 0 4.649532 8.594101 4.953659 43 1 0 4.966928 6.935421 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601907 0.968771 0.000000 6 N 6.858609 5.747909 5.698567 4.235573 4.859495 7 N 6.549113 5.472252 3.696688 4.043656 4.724254 8 N 5.320807 5.517164 3.773459 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615449 11.772742 11.661763 11 C 7.299924 5.586507 4.944387 4.638892 5.263152 12 C 5.578374 5.678996 5.051494 3.068094 3.810144 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116155 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869487 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887321 2.979354 23 C 1.705932 8.486931 6.657552 4.479448 4.388273 24 C 2.575773 8.617738 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931153 8.470074 7.353274 7.243697 27 C 6.089554 12.109494 9.480972 8.694654 8.577714 28 C 6.799369 12.318271 9.330436 9.185359 9.085957 29 C 6.343520 11.372452 8.115908 8.444487 8.374001 30 C 5.031518 10.112656 6.916196 7.057578 7.002858 31 C 8.226836 13.630181 10.573412 10.612740 10.506259 32 H 8.350516 5.895315 5.523902 5.657921 6.224626 33 H 5.003934 6.048120 5.638169 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725528 5.255364 5.120913 38 H 4.417923 10.968156 8.861059 7.200733 7.077777 39 H 6.775664 12.967272 10.509125 9.480374 9.347525 40 H 7.177184 11.725289 8.239661 9.071439 9.014648 41 H 4.982831 9.439248 5.971154 6.622274 6.600868 42 H 4.952361 6.243892 2.357835 3.315272 4.078711 43 H 3.905434 6.751016 3.908962 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056373 0.000000 10 N 15.617343 14.421682 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990847 4.689530 12.123727 16 C 4.541068 3.907106 3.596370 5.630287 12.992330 17 C 5.261970 4.540398 4.593923 6.680195 13.790670 18 C 5.973850 4.775007 5.096956 6.927516 13.765744 19 C 5.932625 4.297655 4.643828 6.191726 12.975124 20 C 5.276115 3.573327 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792828 24 C 8.913051 8.074828 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394094 2.446095 5.404887 26 C 11.334424 10.550888 9.484368 3.731348 4.842387 27 C 12.654095 11.772832 10.752148 4.874927 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216897 10.946386 10.140491 4.228175 3.520372 30 C 10.846855 9.624830 8.788612 2.840127 4.845252 31 C 14.472380 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338793 4.246765 3.703477 5.833053 13.225165 35 H 6.816829 5.677020 6.109494 7.846716 14.429956 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729700 38 H 11.179949 10.610688 9.459460 4.089915 5.640754 39 H 13.449862 12.676783 11.608885 5.838484 3.496053 40 H 12.714381 11.289541 10.589800 4.864371 3.502419 41 H 10.255148 8.880044 8.148455 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548021 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827327 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859536 2.409750 18 C 5.339605 5.798333 5.148597 4.393068 2.816716 19 C 5.154025 5.614499 4.453366 3.858046 2.406984 20 C 4.620703 4.715353 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552235 10.035729 8.145404 7.335106 8.309304 27 C 12.818406 11.359417 9.380824 8.594378 9.504692 28 C 13.087449 11.803325 9.640253 8.875935 9.654960 29 C 12.122953 10.994109 8.713233 7.960494 8.632864 30 C 10.779400 9.622676 7.370873 6.585089 7.301250 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210225 34 H 4.539624 3.776840 3.834806 2.805314 2.179048 35 H 6.138607 6.762585 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687924 37 H 9.703661 7.930067 6.572367 5.720983 6.872477 38 H 11.524394 9.870868 8.192040 7.386678 8.451980 39 H 13.684396 12.143352 10.262625 9.484604 10.438844 40 H 12.512078 11.533147 9.161708 8.448409 8.997734 41 H 10.076991 9.081130 6.733423 5.967467 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514914 4.320931 23 C 6.514684 7.713438 8.313148 7.841730 6.714584 24 C 6.613577 7.707736 8.078406 7.443875 6.350730 25 C 7.919940 8.925705 9.174691 8.480107 7.460694 26 C 9.050927 10.091703 10.432510 9.805110 8.779319 27 C 10.277068 11.255666 11.504869 10.834526 9.862489 28 C 10.513566 11.392120 11.470908 10.709927 9.815241 29 C 9.562315 10.378028 10.343717 9.514398 8.658690 30 C 8.234586 9.107479 9.142522 8.330760 7.408472 31 C 11.875214 12.706055 12.722807 11.943088 11.099223 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337881 5.487838 6.402150 6.268395 5.287748 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256432 8.854194 7.743556 38 H 9.098322 10.206100 10.684420 10.143413 9.078600 39 H 11.160890 12.163114 12.472081 11.842994 10.861074 40 H 9.972188 10.691178 10.516790 9.626191 8.858106 41 H 7.563361 8.369385 8.292386 7.409987 6.523696 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240074 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770230 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922680 10.077831 11.421355 33 H 4.681783 5.301905 6.654019 7.250967 8.699104 34 H 3.901881 4.645473 6.324644 6.650966 8.023768 35 H 6.056905 7.134459 9.251450 8.982965 10.017450 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874216 2.723820 2.752500 2.168450 39 H 8.188764 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765980 3.475565 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563110 13.813047 14.034329 13.027051 11.697836 33 H 9.559106 10.911673 11.471531 10.771607 9.400143 34 H 9.041980 10.324267 10.700810 9.861385 8.512473 35 H 11.271527 12.297717 12.209845 11.065966 9.919765 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315839 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342173 9.491181 9.599411 8.570638 7.283312 43 H 7.720269 8.969605 9.325624 8.504973 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090132 5.274454 3.869522 0.000000 35 H 13.418118 6.260963 7.388651 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527235 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564353 9.291098 8.960868 11.552637 39 H 2.677953 14.697668 11.630454 11.140918 13.266484 40 H 2.681273 13.366619 11.397664 10.371546 11.180651 41 H 4.606704 10.950683 8.969337 7.953791 9.056056 42 H 10.923355 4.592460 3.849912 4.529297 6.157826 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340399 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702923 7.112743 8.518674 10.425864 8.902702 43 H 3.318123 6.060727 7.688042 9.794605 9.031550 41 42 43 41 H 0.000000 42 H 6.540098 0.000000 43 H 6.661144 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283403415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000078 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2186 428. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000191 -0.000000042 -0.000000176 2 9 -0.000000493 0.000000209 0.000000237 3 9 -0.000000328 0.000000127 0.000000058 4 8 -0.000000154 0.000000118 -0.000000172 5 1 -0.000000074 0.000000085 -0.000000054 6 7 -0.000000565 0.000000383 -0.000000371 7 7 -0.000000387 0.000000356 -0.000000212 8 7 -0.000000408 0.000000262 -0.000000237 9 7 0.000000167 -0.000000137 0.000000009 10 7 0.000000763 -0.000000573 0.000000299 11 6 -0.000000431 0.000000407 -0.000000282 12 6 -0.000000134 0.000000330 -0.000000336 13 6 -0.000000183 0.000000235 -0.000000219 14 6 -0.000000145 0.000000055 0.000000052 15 6 -0.000000314 0.000000282 0.000000003 16 6 -0.000000375 0.000000159 0.000000065 17 6 -0.000000450 0.000000099 0.000000166 18 6 -0.000000520 0.000000166 0.000000247 19 6 -0.000000355 0.000000169 0.000000324 20 6 -0.000000336 0.000000146 0.000000080 21 6 -0.000000057 0.000000008 0.000000034 22 6 0.000000102 0.000000028 -0.000000078 23 6 0.000000296 -0.000000161 -0.000000045 24 6 0.000000282 -0.000000099 -0.000000039 25 6 0.000000414 -0.000000254 0.000000086 26 6 0.000000515 -0.000000317 0.000000072 27 6 0.000000640 -0.000000339 0.000000112 28 6 0.000000591 -0.000000406 0.000000185 29 6 0.000000428 -0.000000407 0.000000242 30 6 0.000000340 -0.000000253 0.000000184 31 6 0.000000714 -0.000000538 0.000000155 32 1 -0.000000604 0.000000482 -0.000000295 33 1 -0.000000215 0.000000293 -0.000000378 34 1 -0.000000288 0.000000158 0.000000030 35 1 -0.000000609 0.000000208 0.000000334 36 1 -0.000000069 0.000000003 0.000000022 37 1 0.000000386 -0.000000222 -0.000000074 38 1 0.000000589 -0.000000339 -0.000000042 39 1 0.000000742 -0.000000451 0.000000059 40 1 0.000000420 -0.000000391 0.000000272 41 1 0.000000244 -0.000000235 0.000000171 42 1 -0.000000205 0.000000211 -0.000000170 43 1 -0.000000121 0.000000186 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000308 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 0.000000029 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 18 19 21 99 DE= -2.82D-11 DEPred=-1.37D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00354 0.00495 0.00582 0.00960 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01827 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02044 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02298 0.02342 0.02420 0.02434 Eigenvalues --- 0.02521 0.03638 0.04591 0.04911 0.05492 Eigenvalues --- 0.06124 0.06280 0.06359 0.07336 0.07675 Eigenvalues --- 0.07961 0.08073 0.09526 0.12831 0.13207 Eigenvalues --- 0.15336 0.15631 0.15721 0.15974 0.15982 Eigenvalues --- 0.16001 0.16004 0.16012 0.16066 0.16134 Eigenvalues --- 0.16356 0.17324 0.19277 0.20073 0.21971 Eigenvalues --- 0.22812 0.22866 0.23025 0.23594 0.23757 Eigenvalues --- 0.23953 0.24389 0.24645 0.24785 0.24959 Eigenvalues --- 0.24989 0.25079 0.25519 0.25758 0.25831 Eigenvalues --- 0.26463 0.27862 0.31254 0.32816 0.33840 Eigenvalues --- 0.34148 0.34621 0.34981 0.35066 0.35314 Eigenvalues --- 0.35383 0.35391 0.35490 0.35582 0.35729 Eigenvalues --- 0.35902 0.35979 0.36367 0.37022 0.38649 Eigenvalues --- 0.39474 0.39580 0.40690 0.41444 0.41937 Eigenvalues --- 0.42850 0.43129 0.44205 0.44459 0.45110 Eigenvalues --- 0.45346 0.45969 0.46120 0.46454 0.48438 Eigenvalues --- 0.48529 0.49613 0.50674 0.50852 0.51129 Eigenvalues --- 0.52231 0.53139 0.53239 0.54554 0.55034 Eigenvalues --- 0.58962 0.64966 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.69892555D-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: 0.43559 0.56441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 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1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 -0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 -0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 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0.00000 0.00781 D76 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00001 0.00000 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08224 0.00000 0.00005 -0.00000 0.00005 -3.08219 D80 0.05906 0.00000 0.00005 0.00000 0.00005 0.05911 D81 0.06996 0.00000 0.00005 0.00000 0.00005 0.07002 D82 -3.07192 0.00000 0.00005 0.00000 0.00005 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00001 0.00000 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13337 0.00000 0.00001 0.00000 0.00001 -3.13336 D87 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 -0.00000 0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 -0.00000 -0.00000 -0.00000 3.13515 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.618656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322856 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411627 1.444663 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418083 3.178644 17 6 0 0.434392 8.130203 2.248611 18 6 0 0.408385 9.530899 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025772 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078979 6.425111 12.174340 27 6 0 0.735736 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760050 9.173036 12.568962 30 6 0 1.102841 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493100 33 1 0 4.800225 5.041089 3.478766 34 1 0 1.170414 6.336589 3.133240 35 1 0 -0.299871 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602991 9.983522 38 1 0 1.205113 5.356368 12.040294 39 1 0 0.594269 6.212618 14.258582 40 1 0 0.635100 10.238381 12.727926 41 1 0 1.248112 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935405 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708113 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577721 28 C 6.799368 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417922 10.968202 8.861053 7.200733 7.077793 39 H 6.775663 12.967310 10.509123 9.480374 9.347536 40 H 7.177183 11.725256 8.239670 9.071439 9.014633 41 H 4.982830 9.439207 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348712 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550875 9.484353 3.731347 4.842387 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179925 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496052 40 H 12.714397 11.289561 10.589819 4.864373 3.502419 41 H 10.255165 8.880067 8.148477 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908836 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035714 8.145388 7.335103 8.309313 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994118 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386673 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077010 9.081149 6.733450 5.967471 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779328 27 C 10.277083 11.255686 11.504890 10.834541 9.862497 28 C 10.513568 11.392124 11.470914 10.709933 9.815245 29 C 9.562305 10.378016 10.343706 9.514393 8.658688 30 C 8.234574 9.107465 9.142509 8.330753 7.408469 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854199 7.743558 38 H 9.098350 10.206137 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843015 10.861085 40 H 9.972170 10.691152 10.516767 9.626178 8.858102 41 H 7.563336 8.369352 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563098 13.813038 14.034329 13.027061 11.697846 33 H 9.559090 10.911659 11.471527 10.771614 9.400151 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297743 12.209852 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570653 7.283328 43 H 7.720244 8.969584 9.325621 8.504988 7.178296 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078666 10.179997 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697653 11.630433 11.140940 13.266522 40 H 2.681273 13.366637 11.397678 10.371526 11.180622 41 H 4.606704 10.950702 8.969355 7.953765 9.056019 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425840 8.902729 43 H 3.318124 6.060722 7.687998 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661181 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282765900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000044 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000156 -0.000000052 -0.000000088 2 9 -0.000000512 0.000000185 0.000000209 3 9 -0.000000247 0.000000182 0.000000110 4 8 -0.000000096 0.000000141 -0.000000134 5 1 -0.000000119 0.000000074 -0.000000059 6 7 -0.000000420 0.000000412 -0.000000391 7 7 -0.000000427 0.000000318 -0.000000213 8 7 -0.000000303 0.000000315 -0.000000259 9 7 0.000000155 -0.000000089 0.000000070 10 7 0.000000772 -0.000000573 0.000000289 11 6 -0.000000493 0.000000409 -0.000000291 12 6 -0.000000298 0.000000335 -0.000000325 13 6 -0.000000208 0.000000199 -0.000000219 14 6 -0.000000141 0.000000155 -0.000000129 15 6 -0.000000286 0.000000089 0.000000044 16 6 -0.000000302 0.000000169 0.000000118 17 6 -0.000000432 0.000000238 0.000000199 18 6 -0.000000501 0.000000200 0.000000279 19 6 -0.000000496 0.000000148 0.000000168 20 6 -0.000000389 0.000000097 0.000000087 21 6 -0.000000036 0.000000032 -0.000000063 22 6 0.000000073 -0.000000062 -0.000000009 23 6 0.000000309 -0.000000140 -0.000000069 24 6 0.000000292 -0.000000222 0.000000001 25 6 0.000000394 -0.000000272 0.000000073 26 6 0.000000529 -0.000000328 0.000000010 27 6 0.000000624 -0.000000440 0.000000079 28 6 0.000000585 -0.000000425 0.000000199 29 6 0.000000466 -0.000000333 0.000000198 30 6 0.000000374 -0.000000295 0.000000135 31 6 0.000000679 -0.000000493 0.000000273 32 1 -0.000000600 0.000000473 -0.000000288 33 1 -0.000000215 0.000000276 -0.000000372 34 1 -0.000000299 0.000000168 0.000000022 35 1 -0.000000569 0.000000173 0.000000373 36 1 -0.000000082 0.000000050 0.000000044 37 1 0.000000405 -0.000000159 -0.000000127 38 1 0.000000550 -0.000000298 -0.000000029 39 1 0.000000720 -0.000000457 0.000000076 40 1 0.000000433 -0.000000357 0.000000288 41 1 0.000000264 -0.000000222 0.000000180 42 1 -0.000000217 0.000000197 -0.000000172 43 1 -0.000000095 0.000000180 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 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 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 18 19 21 100 DE= 2.96D-11 DEPred=-1.62D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00372 0.00480 0.00575 0.00960 Eigenvalues --- 0.01215 0.01471 0.01471 0.01614 0.01738 Eigenvalues --- 0.01774 0.01826 0.01947 0.01982 0.02012 Eigenvalues --- 0.02019 0.02041 0.02083 0.02089 0.02123 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02287 0.02343 0.02419 0.02434 Eigenvalues --- 0.02515 0.03637 0.04593 0.04906 0.05456 Eigenvalues --- 0.05781 0.06281 0.06333 0.07179 0.07658 Eigenvalues --- 0.07962 0.08038 0.09516 0.12830 0.13211 Eigenvalues --- 0.15345 0.15621 0.15715 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16064 0.16136 Eigenvalues --- 0.16361 0.17325 0.19233 0.20078 0.21970 Eigenvalues --- 0.22801 0.22854 0.23025 0.23593 0.23755 Eigenvalues --- 0.23952 0.24385 0.24646 0.24793 0.24961 Eigenvalues --- 0.24989 0.25061 0.25521 0.25761 0.25834 Eigenvalues --- 0.26470 0.27866 0.31262 0.32822 0.33850 Eigenvalues --- 0.34154 0.34634 0.34982 0.35065 0.35315 Eigenvalues --- 0.35383 0.35392 0.35491 0.35582 0.35729 Eigenvalues --- 0.35908 0.35982 0.36381 0.37031 0.38645 Eigenvalues --- 0.39484 0.39567 0.40688 0.41449 0.41938 Eigenvalues --- 0.42851 0.43120 0.44206 0.44485 0.45112 Eigenvalues --- 0.45334 0.45962 0.46119 0.46448 0.48441 Eigenvalues --- 0.48525 0.49648 0.50688 0.50848 0.51126 Eigenvalues --- 0.52241 0.53155 0.53243 0.54533 0.55031 Eigenvalues --- 0.58963 0.64941 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.70637476D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69217 0.30783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 -0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 -0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 -0.00000 0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 -0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 -0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.449102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322856 7.730770 2 9 0 -0.341231 7.440003 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741367 4.992850 6 7 0 5.232851 6.059832 1.634851 7 7 0 4.966875 8.136998 2.516457 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068938 9.176329 15.990333 11 6 0 5.244869 7.411632 1.444661 12 6 0 4.921533 5.954226 2.915364 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434390 8.130196 2.248613 18 6 0 0.408379 9.530892 2.237434 19 6 0 1.238073 10.186547 3.120792 20 6 0 2.025767 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735717 6.900970 13.432910 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102859 8.687302 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872771 0.493099 33 1 0 4.800231 5.041094 3.478765 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299878 10.041779 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205080 5.356365 12.040287 39 1 0 0.594236 6.212617 14.258574 40 1 0 0.635131 10.238384 12.727932 41 1 0 1.248143 9.369639 10.485591 42 1 0 4.649536 8.594092 4.953661 43 1 0 4.966923 6.935410 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708113 10.931171 8.470072 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694655 8.577718 28 C 6.799368 12.318273 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373995 30 C 5.031517 10.112641 6.916199 7.057577 7.002851 31 C 8.226835 13.630182 10.573414 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968187 8.861055 7.200734 7.077788 39 H 6.775663 12.967297 10.509123 9.480374 9.347532 40 H 7.177183 11.725265 8.239667 9.071439 9.014637 41 H 4.982830 9.439219 5.971160 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596370 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790671 18 C 5.973851 4.775006 5.096956 6.927518 13.765747 19 C 5.932626 4.297655 4.643828 6.191727 12.975127 20 C 5.276116 3.573327 3.634120 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550880 9.484358 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846718 14.429959 36 H 6.332067 4.818018 4.218405 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729697 38 H 11.179933 10.610672 9.459441 4.089913 5.640755 39 H 13.449850 12.676771 11.608872 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063234 7.018714 6.190330 7.090910 26 C 11.552226 10.035719 8.145393 7.335104 8.309310 27 C 12.818399 11.359408 9.380815 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632861 30 C 10.779407 9.622683 7.370882 6.585090 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524378 9.870850 8.192020 7.386674 8.451989 39 H 13.684385 12.143339 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161722 8.448412 8.997728 41 H 10.077004 9.081144 6.733442 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707738 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050938 10.091718 10.432525 9.805120 8.779325 27 C 10.277077 11.255679 11.504883 10.834536 9.862494 28 C 10.513567 11.392122 11.470911 10.709931 9.815243 29 C 9.562308 10.378019 10.343708 9.514393 8.658688 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098341 10.206125 10.684443 10.143428 9.078607 39 H 11.160905 12.163134 12.472101 11.843008 10.861081 40 H 9.972175 10.691159 10.516773 9.626181 8.858102 41 H 7.563343 8.369362 8.292363 7.409973 6.523690 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077829 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056905 7.134460 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475564 5.226293 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027058 11.697843 33 H 9.559095 10.911664 11.471529 10.771612 9.400148 34 H 9.041990 10.324276 10.700811 9.861377 8.512463 35 H 11.271545 12.297734 12.209848 11.065955 9.919753 36 H 6.275000 7.346105 7.333726 6.231866 4.931441 37 H 2.894929 4.231813 5.284422 5.315835 4.323178 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720252 8.969591 9.325622 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869526 0.000000 35 H 13.418122 6.260963 7.388654 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267147 7.078664 10.179994 38 H 4.588495 12.564338 9.291079 8.960887 11.552666 39 H 2.677953 14.697658 11.630440 11.140933 13.266509 40 H 2.681273 13.366632 11.397674 10.371531 11.180630 41 H 4.606704 10.950696 8.969350 7.953773 9.056029 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518651 10.425847 8.902721 43 H 3.318123 6.060724 7.688012 9.794583 9.031570 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661170 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282906636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2316 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000153 -0.000000049 -0.000000083 2 9 -0.000000499 0.000000194 0.000000222 3 9 -0.000000311 0.000000132 0.000000060 4 8 -0.000000091 0.000000102 -0.000000141 5 1 -0.000000112 0.000000097 -0.000000060 6 7 -0.000000427 0.000000423 -0.000000329 7 7 -0.000000418 0.000000402 -0.000000254 8 7 -0.000000302 0.000000264 -0.000000241 9 7 0.000000149 -0.000000151 0.000000105 10 7 0.000000773 -0.000000578 0.000000279 11 6 -0.000000494 0.000000376 -0.000000298 12 6 -0.000000298 0.000000288 -0.000000388 13 6 -0.000000183 0.000000206 -0.000000202 14 6 -0.000000159 0.000000068 -0.000000090 15 6 -0.000000234 0.000000162 0.000000085 16 6 -0.000000373 0.000000117 0.000000040 17 6 -0.000000482 0.000000154 0.000000159 18 6 -0.000000517 0.000000171 0.000000246 19 6 -0.000000429 0.000000218 0.000000255 20 6 -0.000000305 0.000000206 0.000000128 21 6 -0.000000051 0.000000042 0.000000004 22 6 0.000000075 -0.000000059 -0.000000000 23 6 0.000000307 -0.000000089 -0.000000075 24 6 0.000000302 -0.000000194 -0.000000030 25 6 0.000000400 -0.000000275 0.000000053 26 6 0.000000545 -0.000000310 -0.000000020 27 6 0.000000643 -0.000000489 0.000000069 28 6 0.000000597 -0.000000433 0.000000151 29 6 0.000000466 -0.000000314 0.000000141 30 6 0.000000364 -0.000000322 0.000000138 31 6 0.000000655 -0.000000459 0.000000366 32 1 -0.000000600 0.000000478 -0.000000282 33 1 -0.000000216 0.000000293 -0.000000376 34 1 -0.000000295 0.000000146 0.000000026 35 1 -0.000000595 0.000000197 0.000000344 36 1 -0.000000082 0.000000060 0.000000034 37 1 0.000000406 -0.000000148 -0.000000137 38 1 0.000000564 -0.000000291 -0.000000019 39 1 0.000000733 -0.000000456 0.000000092 40 1 0.000000415 -0.000000357 0.000000292 41 1 0.000000245 -0.000000228 0.000000189 42 1 -0.000000219 0.000000226 -0.000000173 43 1 -0.000000101 0.000000179 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000022 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 18 19 21 101 DE= -4.05D-11 DEPred=-2.45D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 Eigenvalues --- 0.00069 0.00358 0.00494 0.00580 0.00960 Eigenvalues --- 0.01215 0.01470 0.01472 0.01615 0.01738 Eigenvalues --- 0.01774 0.01826 0.01946 0.01980 0.02012 Eigenvalues --- 0.02019 0.02045 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02296 0.02344 0.02420 0.02434 Eigenvalues --- 0.02519 0.03638 0.04593 0.04914 0.05489 Eigenvalues --- 0.06063 0.06281 0.06356 0.07293 0.07665 Eigenvalues --- 0.07961 0.08058 0.09521 0.12837 0.13254 Eigenvalues --- 0.15335 0.15629 0.15722 0.15974 0.15983 Eigenvalues --- 0.16002 0.16004 0.16012 0.16064 0.16130 Eigenvalues --- 0.16371 0.17331 0.19296 0.20087 0.21971 Eigenvalues --- 0.22810 0.22863 0.23025 0.23591 0.23754 Eigenvalues --- 0.23952 0.24389 0.24643 0.24785 0.24959 Eigenvalues --- 0.24990 0.25076 0.25517 0.25760 0.25833 Eigenvalues --- 0.26468 0.27842 0.31264 0.32808 0.33837 Eigenvalues --- 0.34161 0.34642 0.34981 0.35067 0.35313 Eigenvalues --- 0.35382 0.35391 0.35490 0.35581 0.35732 Eigenvalues --- 0.35912 0.35981 0.36377 0.37045 0.38660 Eigenvalues --- 0.39485 0.39573 0.40668 0.41471 0.41941 Eigenvalues --- 0.42838 0.43166 0.44200 0.44535 0.45110 Eigenvalues --- 0.45342 0.45972 0.46123 0.46454 0.48425 Eigenvalues --- 0.48552 0.49669 0.50683 0.50830 0.51111 Eigenvalues --- 0.52227 0.53144 0.53226 0.54552 0.55027 Eigenvalues --- 0.58963 0.64967 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.34520644D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94488829D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 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1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 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-0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.153250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177163 5.322857 7.730767 2 9 0 -0.341225 7.440034 1.383423 3 9 0 2.915630 10.185426 4.810315 4 8 0 2.685845 5.923681 5.016325 5 1 0 1.734672 5.741376 4.992845 6 7 0 5.232844 6.059814 1.634856 7 7 0 4.966884 8.136982 2.516463 8 7 0 4.760959 7.180734 3.466590 9 7 0 1.865837 7.708023 8.759968 10 7 0 -0.068935 9.176323 15.990337 11 6 0 5.244875 7.411614 1.444667 12 6 0 4.921521 5.954210 2.915368 13 6 0 4.395556 7.545129 4.819536 14 6 0 2.882904 7.327504 5.122016 15 6 0 1.989008 8.115138 4.089763 16 6 0 1.184002 7.418094 3.178639 17 6 0 0.434399 8.130220 2.248605 18 6 0 0.408401 9.530916 2.237427 19 6 0 1.238097 10.186562 3.120789 20 6 0 2.025783 9.511055 4.009956 21 6 0 2.528751 7.836984 6.469165 22 6 0 2.184878 7.111529 7.599864 23 6 0 1.744775 5.481120 9.373386 24 6 0 1.628070 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079031 6.425115 12.174352 27 6 0 0.735789 6.900972 13.432928 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760000 9.173031 12.568953 30 6 0 1.102791 8.687296 11.314401 31 6 0 0.218824 8.776013 14.936418 32 1 0 5.470387 7.872753 0.493106 33 1 0 4.800208 5.041078 3.478768 34 1 0 1.170408 6.336600 3.133234 35 1 0 -0.299850 10.041810 1.588193 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589661 4.602993 9.983519 38 1 0 1.205210 5.356375 12.040315 39 1 0 0.594364 6.212623 14.258604 40 1 0 0.635011 10.238373 12.727907 41 1 0 1.248023 9.369631 10.485565 42 1 0 4.649540 8.594076 4.953666 43 1 0 4.966912 6.935391 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149370 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696691 4.043655 4.724255 8 N 5.320800 5.517164 3.773461 2.878881 3.682339 9 N 2.616333 7.704307 4.779053 4.227428 4.251601 10 N 9.386941 14.712266 11.615456 11.772741 11.661762 11 C 7.299919 5.586507 4.944391 4.638891 5.263153 12 C 5.578367 5.678998 5.051496 3.068093 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108645 2.355758 3.649525 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195009 3.863695 18 C 7.142343 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486945 6.657553 4.479448 4.388276 24 C 2.575772 8.617751 6.112433 4.933777 4.880475 25 C 4.013218 9.846913 7.108284 6.396277 6.319815 26 C 4.708112 10.931209 8.470070 7.353274 7.243715 27 C 6.089552 12.109546 9.480970 8.694654 8.577728 28 C 6.799367 12.318284 9.330441 9.185359 9.085956 29 C 6.343519 11.372424 8.115919 8.444486 8.373986 30 C 5.031516 10.112624 6.916206 7.057576 7.002841 31 C 8.226834 13.630193 10.573418 10.612740 10.506258 32 H 8.350511 5.895315 5.523906 5.657920 6.224627 33 H 5.003925 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132363 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259523 7.725529 5.255365 5.120915 38 H 4.417920 10.968247 8.861048 7.200733 7.077810 39 H 6.775662 12.967349 10.509120 9.480375 9.347548 40 H 7.177182 11.725231 8.239678 9.071438 9.014623 41 H 4.982830 9.439175 5.971172 6.622272 6.600835 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984400 6.056369 0.000000 10 N 15.617340 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412795 15 C 4.557784 3.368011 2.990848 4.689534 12.123734 16 C 4.541070 3.907106 3.596370 5.630292 12.992338 17 C 5.261972 4.540398 4.593924 6.680203 13.790681 18 C 5.973851 4.775006 5.096956 6.927524 13.765759 19 C 5.932626 4.297656 4.643828 6.191732 12.975137 20 C 5.276117 3.573328 3.634121 5.083219 12.166734 21 C 5.817301 4.653853 3.798536 2.388276 9.959645 22 C 6.780672 5.884902 4.870825 1.342919 8.929899 23 C 8.508017 8.028261 6.846626 2.313014 7.792825 24 C 8.913045 8.074823 7.030635 1.348711 6.881004 25 C 10.336075 9.381710 8.394088 2.446095 5.404887 26 C 11.334398 10.550863 9.484338 3.731345 4.842388 27 C 12.654072 11.772811 10.752123 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216911 10.946406 10.140509 4.228178 3.520372 30 C 10.846869 9.624851 8.788632 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338795 4.246765 3.703478 5.833057 13.225169 35 H 6.816830 5.677019 6.109494 7.846726 14.429974 36 H 6.332068 4.818020 4.218407 2.561478 9.747519 37 H 9.224711 8.924777 7.692350 3.348815 7.729693 38 H 11.179903 10.610642 9.459408 4.089909 5.640755 39 H 13.449827 12.676749 11.608847 5.838482 3.496053 40 H 12.714409 11.289578 10.589835 4.864376 3.502419 41 H 10.255180 8.880086 8.148497 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995449 3.238785 2.082301 4.548014 11.828928 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415585 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614500 4.453365 3.858046 2.406984 20 C 4.620705 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583334 3.656010 23 C 8.879306 7.212595 5.659003 4.772694 5.908839 24 C 9.078186 7.636930 5.700295 4.821926 5.817311 25 C 10.441165 9.063228 7.018709 6.190330 7.090914 26 C 11.552210 10.035700 8.145372 7.335101 8.309322 27 C 12.818385 11.359391 9.380796 8.594375 9.504709 28 C 13.087447 11.803319 9.640250 8.875936 9.654966 29 C 12.122970 10.994124 8.713253 7.960499 8.632859 30 C 10.779418 9.622692 7.370896 6.585094 7.301242 31 C 14.462023 13.213008 11.014148 10.272195 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703655 7.930059 6.572361 5.720983 6.872482 38 H 11.524350 9.870817 8.191984 7.386668 8.452005 39 H 13.684363 12.143314 10.262584 9.484598 10.438866 40 H 12.512111 11.533176 9.161746 8.448418 8.997721 41 H 10.077027 9.081166 6.733473 5.967476 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289281 3.017151 22 C 4.543453 5.721702 6.145326 5.514919 4.320934 23 C 6.514693 7.713450 8.313161 7.841739 6.714590 24 C 6.613585 7.707747 8.078418 7.443884 6.350736 25 C 7.919949 8.925718 9.174704 8.480118 7.460701 26 C 9.050961 10.091749 10.432556 9.805141 8.779336 27 C 10.277098 11.255708 11.504912 10.834556 9.862505 28 C 10.513574 11.392132 11.470922 10.709940 9.815250 29 C 9.562300 10.378008 10.343699 9.514390 8.658689 30 C 8.234567 9.107455 9.142500 8.330749 7.408468 31 C 11.875222 12.706066 12.722821 11.943101 11.099233 32 H 5.078573 5.339405 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402152 6.268396 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408111 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375348 8.579327 9.256443 8.854203 7.743561 38 H 9.098376 10.206172 10.684489 10.143458 9.078622 39 H 11.160935 12.163175 12.472142 11.843036 10.861096 40 H 9.972156 10.691133 10.516749 9.626169 8.858099 41 H 7.563317 8.369326 8.292330 7.409953 6.523681 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866386 9.922674 10.077827 11.421351 33 H 4.681782 5.301901 6.654009 7.250958 8.699094 34 H 3.901882 4.645476 6.324653 6.650974 8.023775 35 H 6.056907 7.134466 9.251465 8.982980 10.017466 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723822 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485615 3.782061 4.074827 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475559 5.226283 5.387277 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563088 13.813028 14.034328 13.027069 11.697854 33 H 9.559074 10.911646 11.471523 10.771619 9.400157 34 H 9.042013 10.324296 10.700816 9.861367 8.512451 35 H 11.271582 12.297770 12.209862 11.065945 9.919739 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342136 9.491150 9.599410 8.570665 7.283342 43 H 7.720219 8.969563 9.325616 8.504999 7.178309 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090137 5.274454 3.869525 0.000000 35 H 13.418136 6.260963 7.388652 4.275206 0.000000 36 H 8.652556 6.856888 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267140 7.078670 10.180004 38 H 4.588496 12.564311 9.291045 8.960923 11.552721 39 H 2.677953 14.697638 11.630413 11.140963 13.266560 40 H 2.681273 13.366652 11.397690 10.371511 11.180601 41 H 4.606705 10.950718 8.969370 7.953745 9.055990 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701582 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633927 2.223915 0.000000 39 H 8.348835 4.675241 2.455015 0.000000 40 H 6.550282 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805164 4.304103 4.962841 2.481652 42 H 2.702926 7.112737 8.518610 10.425816 8.902752 43 H 3.318124 6.060716 7.687957 9.794541 9.031601 41 42 43 41 H 0.000000 42 H 6.540161 0.000000 43 H 6.661212 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281533098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000053 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2326 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000167 -0.000000035 -0.000000136 2 9 -0.000000505 0.000000193 0.000000215 3 9 -0.000000332 0.000000102 0.000000031 4 8 -0.000000115 0.000000131 -0.000000143 5 1 -0.000000090 0.000000088 -0.000000055 6 7 -0.000000433 0.000000395 -0.000000359 7 7 -0.000000407 0.000000356 -0.000000231 8 7 -0.000000308 0.000000274 -0.000000277 9 7 0.000000170 -0.000000111 -0.000000030 10 7 0.000000766 -0.000000570 0.000000298 11 6 -0.000000504 0.000000422 -0.000000281 12 6 -0.000000284 0.000000321 -0.000000332 13 6 -0.000000205 0.000000199 -0.000000202 14 6 -0.000000141 0.000000125 -0.000000070 15 6 -0.000000299 0.000000173 0.000000041 16 6 -0.000000309 0.000000180 0.000000101 17 6 -0.000000447 0.000000143 0.000000191 18 6 -0.000000502 0.000000181 0.000000266 19 6 -0.000000425 0.000000190 0.000000247 20 6 -0.000000320 0.000000140 0.000000152 21 6 -0.000000068 0.000000070 -0.000000027 22 6 0.000000083 -0.000000017 -0.000000034 23 6 0.000000314 -0.000000158 -0.000000087 24 6 0.000000300 -0.000000175 0.000000055 25 6 0.000000382 -0.000000245 0.000000067 26 6 0.000000527 -0.000000317 0.000000063 27 6 0.000000608 -0.000000359 0.000000110 28 6 0.000000589 -0.000000421 0.000000183 29 6 0.000000458 -0.000000384 0.000000252 30 6 0.000000354 -0.000000265 0.000000182 31 6 0.000000715 -0.000000538 0.000000162 32 1 -0.000000601 0.000000474 -0.000000290 33 1 -0.000000212 0.000000294 -0.000000380 34 1 -0.000000300 0.000000162 0.000000023 35 1 -0.000000598 0.000000193 0.000000350 36 1 -0.000000080 0.000000004 0.000000036 37 1 0.000000399 -0.000000208 -0.000000096 38 1 0.000000545 -0.000000321 -0.000000032 39 1 0.000000724 -0.000000450 0.000000056 40 1 0.000000439 -0.000000388 0.000000278 41 1 0.000000268 -0.000000227 0.000000183 42 1 -0.000000222 0.000000188 -0.000000181 43 1 -0.000000103 0.000000190 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 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 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 18 19 21 102 DE= 3.46D-11 DEPred=-6.15D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 -1 Eigenvalues --- 0.00072 0.00366 0.00487 0.00574 0.00958 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01775 0.01827 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02044 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02294 0.02345 0.02420 0.02434 Eigenvalues --- 0.02516 0.03636 0.04596 0.04909 0.05476 Eigenvalues --- 0.05890 0.06279 0.06341 0.07201 0.07649 Eigenvalues --- 0.07961 0.08047 0.09516 0.12839 0.13276 Eigenvalues --- 0.15344 0.15626 0.15714 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16129 Eigenvalues --- 0.16378 0.17338 0.19269 0.20092 0.21969 Eigenvalues --- 0.22798 0.22853 0.23026 0.23591 0.23755 Eigenvalues --- 0.23945 0.24388 0.24647 0.24779 0.24959 Eigenvalues --- 0.24990 0.25070 0.25514 0.25762 0.25836 Eigenvalues --- 0.26447 0.27849 0.31288 0.32811 0.33929 Eigenvalues --- 0.34159 0.34622 0.34982 0.35067 0.35314 Eigenvalues --- 0.35382 0.35391 0.35491 0.35582 0.35731 Eigenvalues --- 0.35912 0.35988 0.36382 0.37007 0.38664 Eigenvalues --- 0.39487 0.39558 0.40670 0.41459 0.41939 Eigenvalues --- 0.42816 0.43175 0.44233 0.44487 0.45123 Eigenvalues --- 0.45338 0.45974 0.46124 0.46443 0.48426 Eigenvalues --- 0.48530 0.49648 0.50672 0.50834 0.51117 Eigenvalues --- 0.52228 0.53142 0.53221 0.54543 0.55027 Eigenvalues --- 0.58975 0.65033 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.12526574D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16227150D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 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0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08214 -0.00000 0.00000 -0.00006 -0.00006 -3.08220 D80 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05909 D81 0.07006 -0.00000 0.00000 -0.00006 -0.00006 0.07000 D82 -3.07182 -0.00000 0.00000 -0.00006 -0.00006 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.267763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322857 7.730770 2 9 0 -0.341230 7.440003 1.383433 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992849 6 7 0 5.232851 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244869 7.411631 1.444662 12 6 0 4.921532 5.954226 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178644 17 6 0 0.434390 8.130196 2.248612 18 6 0 0.408379 9.530892 2.237433 19 6 0 1.238073 10.186547 3.120791 20 6 0 2.025767 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735718 6.900969 13.432910 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760067 9.173038 12.568966 30 6 0 1.102859 8.687301 11.314415 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470375 7.872771 0.493099 33 1 0 4.800229 5.041093 3.478766 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299878 10.041779 1.588200 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589684 4.602991 9.983523 38 1 0 1.205080 5.356365 12.040287 39 1 0 0.594237 6.212616 14.258574 40 1 0 0.635131 10.238384 12.727933 41 1 0 1.248143 9.369639 10.485591 42 1 0 4.649535 8.594092 4.953661 43 1 0 4.966922 6.935411 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834799 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931173 8.470073 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694654 8.577718 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372441 8.115912 8.444486 8.373995 30 C 5.031517 10.112643 6.916200 7.057577 7.002851 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968188 8.861055 7.200733 7.077788 39 H 6.775663 12.967299 10.509124 9.480374 9.347533 40 H 7.177183 11.725267 8.239668 9.071439 9.014638 41 H 4.982830 9.439220 5.971161 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775006 5.096956 6.927518 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030639 1.348712 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179932 10.610671 9.459441 4.089913 5.640755 39 H 13.449849 12.676771 11.608871 5.838483 3.496052 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622682 7.370882 6.585091 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524378 9.870849 8.192020 7.386674 8.451989 39 H 13.684384 12.143338 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161722 8.448412 8.997729 41 H 10.077005 9.081143 6.733442 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050938 10.091719 10.432526 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513568 11.392123 11.470912 10.709932 9.815244 29 C 9.562309 10.378020 10.343709 9.514395 8.658689 30 C 8.234578 9.107470 9.142513 8.330756 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098341 10.206125 10.684444 10.143429 9.078608 39 H 11.160905 12.163135 12.472102 11.843009 10.861082 40 H 9.972176 10.691161 10.516774 9.626183 8.858104 41 H 7.563344 8.369363 8.292365 7.409974 6.523691 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771611 9.400148 34 H 9.041991 10.324277 10.700811 9.861378 8.512464 35 H 11.271546 12.297736 12.209850 11.065957 9.919754 36 H 6.275000 7.346106 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284422 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720251 8.969590 9.325622 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418124 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564337 9.291078 8.960887 11.552667 39 H 2.677953 14.697657 11.630438 11.140933 13.266511 40 H 2.681273 13.366632 11.397673 10.371532 11.180632 41 H 4.606704 10.950696 8.969349 7.953774 9.056031 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518651 10.425847 8.902721 43 H 3.318123 6.060723 7.688012 9.794582 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661169 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282986020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000053 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3084. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3234 1123. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3084. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3193 3071. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000182 -0.000000062 -0.000000163 2 9 -0.000000485 0.000000217 0.000000245 3 9 -0.000000278 0.000000166 0.000000094 4 8 -0.000000119 0.000000125 -0.000000147 5 1 -0.000000103 0.000000074 -0.000000057 6 7 -0.000000475 0.000000400 -0.000000377 7 7 -0.000000416 0.000000331 -0.000000224 8 7 -0.000000340 0.000000287 -0.000000231 9 7 0.000000177 -0.000000099 0.000000008 10 7 0.000000767 -0.000000574 0.000000293 11 6 -0.000000465 0.000000413 -0.000000290 12 6 -0.000000239 0.000000339 -0.000000349 13 6 -0.000000194 0.000000205 -0.000000217 14 6 -0.000000145 0.000000141 -0.000000039 15 6 -0.000000306 0.000000149 0.000000012 16 6 -0.000000352 0.000000179 0.000000077 17 6 -0.000000432 0.000000201 0.000000187 18 6 -0.000000497 0.000000180 0.000000287 19 6 -0.000000466 0.000000097 0.000000199 20 6 -0.000000375 0.000000140 0.000000074 21 6 -0.000000046 0.000000010 -0.000000011 22 6 0.000000086 0.000000005 -0.000000039 23 6 0.000000302 -0.000000187 -0.000000057 24 6 0.000000277 -0.000000120 -0.000000013 25 6 0.000000405 -0.000000256 0.000000081 26 6 0.000000519 -0.000000335 0.000000069 27 6 0.000000631 -0.000000361 0.000000111 28 6 0.000000584 -0.000000411 0.000000205 29 6 0.000000437 -0.000000383 0.000000242 30 6 0.000000353 -0.000000248 0.000000160 31 6 0.000000705 -0.000000526 0.000000186 32 1 -0.000000601 0.000000474 -0.000000287 33 1 -0.000000215 0.000000283 -0.000000373 34 1 -0.000000293 0.000000171 0.000000027 35 1 -0.000000571 0.000000179 0.000000369 36 1 -0.000000077 0.000000021 0.000000033 37 1 0.000000391 -0.000000220 -0.000000078 38 1 0.000000576 -0.000000334 -0.000000041 39 1 0.000000735 -0.000000457 0.000000063 40 1 0.000000426 -0.000000377 0.000000274 41 1 0.000000253 -0.000000229 0.000000167 42 1 -0.000000211 0.000000206 -0.000000170 43 1 -0.000000106 0.000000185 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 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 18 19 21 103 DE= -2.36D-11 DEPred=-6.27D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00069 0.00356 0.00493 0.00579 0.00958 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01828 0.01946 0.01979 0.02012 Eigenvalues --- 0.02019 0.02046 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02299 0.02344 0.02420 0.02434 Eigenvalues --- 0.02518 0.03637 0.04596 0.04910 0.05487 Eigenvalues --- 0.06053 0.06280 0.06346 0.07286 0.07658 Eigenvalues --- 0.07961 0.08060 0.09522 0.12841 0.13272 Eigenvalues --- 0.15333 0.15637 0.15721 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16066 0.16129 Eigenvalues --- 0.16379 0.17337 0.19300 0.20063 0.21971 Eigenvalues --- 0.22810 0.22863 0.23026 0.23590 0.23754 Eigenvalues --- 0.23944 0.24390 0.24649 0.24773 0.24957 Eigenvalues --- 0.24989 0.25075 0.25513 0.25762 0.25835 Eigenvalues --- 0.26445 0.27844 0.31290 0.32834 0.33978 Eigenvalues --- 0.34147 0.34604 0.34983 0.35066 0.35312 Eigenvalues --- 0.35382 0.35391 0.35492 0.35582 0.35735 Eigenvalues --- 0.35908 0.35993 0.36370 0.36989 0.38686 Eigenvalues --- 0.39441 0.39566 0.40682 0.41453 0.41938 Eigenvalues --- 0.42822 0.43167 0.44242 0.44455 0.45124 Eigenvalues --- 0.45342 0.45972 0.46122 0.46437 0.48427 Eigenvalues --- 0.48524 0.49649 0.50672 0.50834 0.51127 Eigenvalues --- 0.52225 0.53132 0.53212 0.54555 0.55024 Eigenvalues --- 0.58984 0.65092 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.98521126D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94857548D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00006 0.00006 -3.08215 D80 0.05909 0.00000 0.00000 0.00006 0.00006 0.05915 D81 0.07000 0.00000 0.00000 0.00006 0.00006 0.07006 D82 -3.07189 0.00000 0.00000 0.00006 0.00006 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.592461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322857 7.730767 2 9 0 -0.341225 7.440033 1.383424 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685846 5.923681 5.016325 5 1 0 1.734673 5.741376 4.992846 6 7 0 5.232844 6.059816 1.634856 7 7 0 4.966884 8.136983 2.516463 8 7 0 4.760959 7.180735 3.466590 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176323 15.990337 11 6 0 5.244874 7.411615 1.444667 12 6 0 4.921521 5.954211 2.915367 13 6 0 4.395556 7.545129 4.819536 14 6 0 2.882904 7.327504 5.122017 15 6 0 1.989007 8.115138 4.089763 16 6 0 1.184002 7.418094 3.178639 17 6 0 0.434399 8.130219 2.248605 18 6 0 0.408400 9.530915 2.237428 19 6 0 1.238096 10.186561 3.120789 20 6 0 2.025782 9.511055 4.009956 21 6 0 2.528751 7.836984 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079028 6.425114 12.174352 27 6 0 0.735786 6.900973 13.432927 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760003 9.173031 12.568953 30 6 0 1.102794 8.687296 11.314401 31 6 0 0.218824 8.776014 14.936418 32 1 0 5.470386 7.872754 0.493106 33 1 0 4.800209 5.041079 3.478767 34 1 0 1.170408 6.336600 3.133234 35 1 0 -0.299850 10.041809 1.588193 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589663 4.602992 9.983520 38 1 0 1.205204 5.356375 12.040314 39 1 0 0.594358 6.212623 14.258603 40 1 0 0.635016 10.238373 12.727908 41 1 0 1.248028 9.369631 10.485566 42 1 0 4.649540 8.594077 4.953666 43 1 0 4.966912 6.935392 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149370 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747909 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724256 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616333 7.704307 4.779053 4.227428 4.251601 10 N 9.386941 14.712266 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678997 5.051496 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108646 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142343 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486945 6.657553 4.479448 4.388276 24 C 2.575773 8.617751 6.112432 4.933777 4.880474 25 C 4.013218 9.846913 7.108284 6.396277 6.319815 26 C 4.708112 10.931208 8.470070 7.353274 7.243714 27 C 6.089552 12.109544 9.480970 8.694655 8.577728 28 C 6.799367 12.318283 9.330441 9.185359 9.085956 29 C 6.343519 11.372425 8.115919 8.444486 8.373986 30 C 5.031517 10.112624 6.916206 7.057576 7.002841 31 C 8.226834 13.630192 10.573418 10.612739 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003925 6.048122 5.638171 2.759276 3.490037 34 H 4.814410 2.562116 4.546632 2.452159 2.032447 35 H 8.132363 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259524 7.725529 5.255365 5.120915 38 H 4.417921 10.968245 8.861048 7.200733 7.077809 39 H 6.775662 12.967347 10.509120 9.480375 9.347547 40 H 7.177182 11.725233 8.239678 9.071438 9.014623 41 H 4.982830 9.439177 5.971171 6.622272 6.600836 42 H 4.952355 6.243891 2.357836 3.315273 4.078711 43 H 3.905422 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051120 6.984400 6.056369 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586124 12 C 1.322038 2.219387 1.354248 6.824398 14.361110 13 C 3.612395 2.445578 1.448022 4.685404 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689534 12.123733 16 C 4.541069 3.907106 3.596370 5.630292 12.992337 17 C 5.261971 4.540398 4.593923 6.680203 13.790680 18 C 5.973850 4.775006 5.096956 6.927524 13.765758 19 C 5.932625 4.297655 4.643827 6.191732 12.975137 20 C 5.276116 3.573328 3.634120 5.083219 12.166734 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508017 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030635 1.348711 6.881004 25 C 10.336075 9.381711 8.394088 2.446095 5.404887 26 C 11.334399 10.550864 9.484340 3.731346 4.842387 27 C 12.654073 11.772812 10.752124 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216911 10.946406 10.140509 4.228178 3.520372 30 C 10.846869 9.624851 8.788632 2.840131 4.845252 31 C 14.472377 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246765 3.703477 5.833057 13.225169 35 H 6.816829 5.677018 6.109493 7.846726 14.429973 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224711 8.924777 7.692350 3.348816 7.729693 38 H 11.179905 10.610643 9.459410 4.089909 5.640755 39 H 13.449829 12.676750 11.608848 5.838482 3.496052 40 H 12.714409 11.289576 10.589834 4.864376 3.502419 41 H 10.255180 8.880085 8.148495 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995449 3.238785 2.082301 4.548014 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148596 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583334 3.656010 23 C 8.879307 7.212595 5.659003 4.772694 5.908839 24 C 9.078186 7.636930 5.700295 4.821926 5.817311 25 C 10.441166 9.063229 7.018709 6.190330 7.090914 26 C 11.552211 10.035701 8.145373 7.335101 8.309321 27 C 12.818386 11.359393 9.380797 8.594375 9.504708 28 C 13.087447 11.803320 9.640250 8.875936 9.654966 29 C 12.122970 10.994124 8.713253 7.960499 8.632859 30 C 10.779418 9.622692 7.370896 6.585093 7.301242 31 C 14.462023 13.213008 11.014148 10.272194 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572361 5.720983 6.872482 38 H 11.524352 9.870819 8.191985 7.386668 8.452005 39 H 13.684364 12.143315 10.262585 9.484598 10.438866 40 H 12.512110 11.533175 9.161745 8.448417 8.997721 41 H 10.077026 9.081165 6.733471 5.967476 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145326 5.514919 4.320934 23 C 6.514693 7.713450 8.313161 7.841739 6.714590 24 C 6.613585 7.707747 8.078418 7.443884 6.350736 25 C 7.919948 8.925717 9.174704 8.480118 7.460701 26 C 9.050960 10.091748 10.432555 9.805141 8.779335 27 C 10.277097 11.255707 11.504911 10.834556 9.862505 28 C 10.513573 11.392131 11.470922 10.709940 9.815249 29 C 9.562300 10.378008 10.343700 9.514390 8.658689 30 C 8.234567 9.107455 9.142501 8.330749 7.408468 31 C 11.875221 12.706066 12.722821 11.943100 11.099232 32 H 5.078572 5.339404 5.604985 5.492786 5.188214 33 H 4.337883 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375348 8.579328 9.256443 8.854203 7.743561 38 H 9.098375 10.206170 10.684487 10.143457 9.078621 39 H 11.160933 12.163174 12.472141 11.843035 10.861095 40 H 9.972157 10.691134 10.516750 9.626169 8.858099 41 H 7.563318 8.369328 8.292332 7.409953 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301901 6.654009 7.250958 8.699095 34 H 3.901882 4.645476 6.324653 6.650973 8.023775 35 H 6.056907 7.134466 9.251465 8.982980 10.017466 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723822 2.752498 2.168449 39 H 8.188758 6.904824 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475559 5.226283 5.387277 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563088 13.813029 14.034328 13.027069 11.697853 33 H 9.559076 10.911647 11.471524 10.771619 9.400157 34 H 9.042012 10.324296 10.700816 9.861367 8.512452 35 H 11.271581 12.297768 12.209862 11.065945 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231812 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398638 3.878609 3.403459 2.148796 1.083347 42 H 8.342137 9.491151 9.599410 8.570665 7.283341 43 H 7.720221 8.969565 9.325617 8.504999 7.178309 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090136 5.274454 3.869524 0.000000 35 H 13.418135 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856888 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078671 10.180004 38 H 4.588496 12.564313 9.291047 8.960922 11.552719 39 H 2.677953 14.697639 11.630415 11.140962 13.266557 40 H 2.681273 13.366651 11.397689 10.371511 11.180602 41 H 4.606704 10.950717 8.969369 7.953746 9.055992 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223915 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805165 4.304103 4.962841 2.481652 42 H 2.702926 7.112737 8.518612 10.425818 8.902750 43 H 3.318124 6.060716 7.687960 9.794543 9.031600 41 42 43 41 H 0.000000 42 H 6.540160 0.000000 43 H 6.661210 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281869346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000050 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000156 -0.000000038 -0.000000105 2 9 -0.000000504 0.000000189 0.000000214 3 9 -0.000000257 0.000000165 0.000000099 4 8 -0.000000100 0.000000140 -0.000000141 5 1 -0.000000108 0.000000082 -0.000000057 6 7 -0.000000416 0.000000381 -0.000000392 7 7 -0.000000417 0.000000317 -0.000000195 8 7 -0.000000296 0.000000314 -0.000000329 9 7 0.000000153 -0.000000082 0.000000040 10 7 0.000000773 -0.000000573 0.000000288 11 6 -0.000000512 0.000000446 -0.000000272 12 6 -0.000000303 0.000000336 -0.000000280 13 6 -0.000000211 0.000000195 -0.000000229 14 6 -0.000000124 0.000000147 -0.000000124 15 6 -0.000000283 0.000000081 0.000000059 16 6 -0.000000310 0.000000166 0.000000100 17 6 -0.000000439 0.000000210 0.000000201 18 6 -0.000000499 0.000000198 0.000000274 19 6 -0.000000494 0.000000163 0.000000175 20 6 -0.000000368 0.000000124 0.000000111 21 6 -0.000000051 0.000000060 -0.000000072 22 6 0.000000065 -0.000000081 0.000000009 23 6 0.000000315 -0.000000144 -0.000000076 24 6 0.000000307 -0.000000228 0.000000038 25 6 0.000000382 -0.000000268 0.000000062 26 6 0.000000529 -0.000000336 0.000000024 27 6 0.000000611 -0.000000427 0.000000080 28 6 0.000000587 -0.000000428 0.000000192 29 6 0.000000476 -0.000000341 0.000000214 30 6 0.000000376 -0.000000280 0.000000142 31 6 0.000000683 -0.000000497 0.000000267 32 1 -0.000000600 0.000000471 -0.000000293 33 1 -0.000000211 0.000000281 -0.000000382 34 1 -0.000000301 0.000000167 0.000000025 35 1 -0.000000576 0.000000175 0.000000372 36 1 -0.000000083 0.000000048 0.000000048 37 1 0.000000406 -0.000000163 -0.000000127 38 1 0.000000540 -0.000000296 -0.000000032 39 1 0.000000719 -0.000000457 0.000000070 40 1 0.000000437 -0.000000361 0.000000284 41 1 0.000000270 -0.000000222 0.000000180 42 1 -0.000000222 0.000000187 -0.000000177 43 1 -0.000000099 0.000000183 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 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 18 19 21 104 DE= 2.82D-11 DEPred=-5.59D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00072 0.00378 0.00480 0.00571 0.00958 Eigenvalues --- 0.01216 0.01471 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01829 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02043 0.02083 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02292 0.02347 0.02419 0.02434 Eigenvalues --- 0.02514 0.03638 0.04600 0.04904 0.05453 Eigenvalues --- 0.05773 0.06285 0.06334 0.07166 0.07637 Eigenvalues --- 0.07961 0.08043 0.09514 0.12841 0.13267 Eigenvalues --- 0.15348 0.15625 0.15719 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16130 Eigenvalues --- 0.16381 0.17332 0.19258 0.20090 0.21970 Eigenvalues --- 0.22799 0.22862 0.23025 0.23589 0.23754 Eigenvalues --- 0.23939 0.24389 0.24652 0.24782 0.24959 Eigenvalues --- 0.24990 0.25066 0.25515 0.25765 0.25838 Eigenvalues --- 0.26442 0.27849 0.31293 0.32858 0.34027 Eigenvalues --- 0.34144 0.34610 0.34983 0.35066 0.35312 Eigenvalues --- 0.35383 0.35392 0.35493 0.35582 0.35739 Eigenvalues --- 0.35910 0.36002 0.36369 0.36999 0.38689 Eigenvalues --- 0.39410 0.39558 0.40695 0.41448 0.41937 Eigenvalues --- 0.42835 0.43154 0.44252 0.44451 0.45125 Eigenvalues --- 0.45322 0.45968 0.46121 0.46434 0.48418 Eigenvalues --- 0.48513 0.49660 0.50685 0.50859 0.51147 Eigenvalues --- 0.52234 0.53161 0.53208 0.54540 0.55023 Eigenvalues --- 0.58989 0.65116 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.67482084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36949 0.63051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 0.00000 -0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 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-0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.763277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915619 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059826 1.634853 7 7 0 4.966878 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545137 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248610 18 6 0 0.408387 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744784 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078986 6.425112 12.174342 27 6 0 0.735742 6.900971 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760043 9.173035 12.568961 30 6 0 1.102835 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872764 0.493101 33 1 0 4.800223 5.041088 3.478766 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299868 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602991 9.983522 38 1 0 1.205126 5.356369 12.040297 39 1 0 0.594281 6.212619 14.258585 40 1 0 0.635089 10.238380 12.727923 41 1 0 1.248100 9.369636 10.485581 42 1 0 4.649537 8.594086 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931185 8.470072 7.353274 7.243707 27 C 6.089553 12.109523 9.480971 8.694655 8.577721 28 C 6.799368 12.318277 9.330439 9.185359 9.085956 29 C 6.343520 11.372434 8.115914 8.444486 8.373991 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895314 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417922 10.968208 8.861053 7.200733 7.077795 39 H 6.775663 12.967315 10.509122 9.480374 9.347538 40 H 7.177183 11.725253 8.239671 9.071439 9.014632 41 H 4.982830 9.439203 5.971165 6.622273 6.600848 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348712 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842387 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946399 10.140502 4.228177 3.520372 30 C 10.846864 9.624843 8.788624 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348816 7.729696 38 H 11.179922 10.610661 9.459430 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496052 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524369 9.870838 8.192008 7.386672 8.451995 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533165 9.161731 8.448414 8.997725 41 H 10.077013 9.081151 6.733453 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050946 10.091729 10.432536 9.805128 8.779329 27 C 10.277085 11.255689 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815245 29 C 9.562305 10.378014 10.343705 9.514392 8.658688 30 C 8.234573 9.107463 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854199 7.743559 38 H 9.098353 10.206141 10.684459 10.143438 9.078613 39 H 11.160915 12.163148 12.472115 11.843018 10.861086 40 H 9.972168 10.691150 10.516764 9.626177 8.858101 41 H 7.563334 8.369349 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559088 10.911657 11.471527 10.771615 9.400151 34 H 9.041998 10.324283 10.700812 9.861373 8.512459 35 H 11.271558 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491164 9.599411 8.570655 7.283330 43 H 7.720241 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179998 38 H 4.588495 12.564329 9.291067 8.960899 11.552685 39 H 2.677953 14.697651 11.630430 11.140943 13.266526 40 H 2.681273 13.366639 11.397679 10.371524 11.180619 41 H 4.606704 10.950704 8.969357 7.953763 9.056015 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518637 10.425837 8.902732 43 H 3.318124 6.060721 7.687993 9.794568 9.031581 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661185 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282544309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2179 1877. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000161 -0.000000031 -0.000000114 2 9 -0.000000511 0.000000187 0.000000209 3 9 -0.000000335 0.000000109 0.000000037 4 8 -0.000000121 0.000000105 -0.000000138 5 1 -0.000000086 0.000000097 -0.000000059 6 7 -0.000000417 0.000000385 -0.000000360 7 7 -0.000000426 0.000000347 -0.000000220 8 7 -0.000000293 0.000000279 -0.000000281 9 7 0.000000159 -0.000000126 0.000000055 10 7 0.000000768 -0.000000573 0.000000293 11 6 -0.000000499 0.000000434 -0.000000290 12 6 -0.000000315 0.000000322 -0.000000319 13 6 -0.000000168 0.000000204 -0.000000204 14 6 -0.000000171 0.000000096 -0.000000062 15 6 -0.000000275 0.000000200 0.000000041 16 6 -0.000000340 0.000000150 0.000000076 17 6 -0.000000462 0.000000123 0.000000186 18 6 -0.000000523 0.000000166 0.000000232 19 6 -0.000000391 0.000000227 0.000000294 20 6 -0.000000297 0.000000159 0.000000147 21 6 -0.000000055 0.000000047 0.000000002 22 6 0.000000091 -0.000000045 -0.000000052 23 6 0.000000309 -0.000000129 -0.000000079 24 6 0.000000292 -0.000000179 0.000000010 25 6 0.000000398 -0.000000260 0.000000056 26 6 0.000000531 -0.000000322 0.000000041 27 6 0.000000629 -0.000000395 0.000000092 28 6 0.000000592 -0.000000422 0.000000172 29 6 0.000000453 -0.000000370 0.000000216 30 6 0.000000354 -0.000000277 0.000000167 31 6 0.000000693 -0.000000511 0.000000229 32 1 -0.000000598 0.000000474 -0.000000293 33 1 -0.000000213 0.000000294 -0.000000385 34 1 -0.000000297 0.000000157 0.000000023 35 1 -0.000000607 0.000000205 0.000000335 36 1 -0.000000080 0.000000025 0.000000035 37 1 0.000000402 -0.000000175 -0.000000115 38 1 0.000000562 -0.000000306 -0.000000032 39 1 0.000000733 -0.000000453 0.000000067 40 1 0.000000427 -0.000000378 0.000000279 41 1 0.000000254 -0.000000231 0.000000181 42 1 -0.000000223 0.000000203 -0.000000175 43 1 -0.000000107 0.000000189 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 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 0.000000013 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 18 19 21 105 DE= -4.55D-12 DEPred=-9.76D-12 R= 4.66D-01 Trust test= 4.66D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00070 0.00360 0.00493 0.00579 0.00959 Eigenvalues --- 0.01214 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01775 0.01828 0.01946 0.01981 0.02012 Eigenvalues --- 0.02019 0.02045 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02299 0.02347 0.02420 0.02434 Eigenvalues --- 0.02519 0.03640 0.04602 0.04910 0.05488 Eigenvalues --- 0.06051 0.06285 0.06355 0.07273 0.07653 Eigenvalues --- 0.07961 0.08061 0.09523 0.12842 0.13278 Eigenvalues --- 0.15336 0.15635 0.15729 0.15974 0.15984 Eigenvalues --- 0.16001 0.16004 0.16012 0.16064 0.16128 Eigenvalues --- 0.16379 0.17336 0.19301 0.20096 0.21973 Eigenvalues --- 0.22812 0.22874 0.23025 0.23590 0.23754 Eigenvalues --- 0.23941 0.24393 0.24653 0.24780 0.24957 Eigenvalues --- 0.24990 0.25077 0.25512 0.25764 0.25837 Eigenvalues --- 0.26446 0.27839 0.31294 0.32855 0.34066 Eigenvalues --- 0.34142 0.34604 0.34983 0.35068 0.35310 Eigenvalues --- 0.35383 0.35392 0.35493 0.35582 0.35742 Eigenvalues --- 0.35912 0.36007 0.36359 0.36992 0.38699 Eigenvalues --- 0.39378 0.39567 0.40692 0.41448 0.41938 Eigenvalues --- 0.42844 0.43179 0.44259 0.44478 0.45125 Eigenvalues --- 0.45337 0.45974 0.46122 0.46446 0.48406 Eigenvalues --- 0.48506 0.49648 0.50679 0.50861 0.51148 Eigenvalues --- 0.52226 0.53141 0.53202 0.54554 0.55022 Eigenvalues --- 0.59004 0.65186 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.49965946D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.98854810D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13286 D5 -2.91812 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08180 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08218 0.00000 0.00000 0.00003 0.00003 -3.08215 D80 0.05911 0.00000 0.00000 0.00003 0.00003 0.05914 D81 0.07002 0.00000 0.00000 0.00003 0.00003 0.07005 D82 -3.07187 0.00000 0.00000 0.00003 0.00003 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.445278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322857 7.730768 2 9 0 -0.341226 7.440029 1.383425 3 9 0 2.915627 10.185426 4.810314 4 8 0 2.685848 5.923681 5.016326 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059817 1.634855 7 7 0 4.966882 8.136985 2.516462 8 7 0 4.760959 7.180737 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411617 1.444666 12 6 0 4.921522 5.954213 2.915367 13 6 0 4.395557 7.545131 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434397 8.130216 2.248607 18 6 0 0.408397 9.530912 2.237429 19 6 0 1.238093 10.186560 3.120789 20 6 0 2.025780 9.511054 4.009956 21 6 0 2.528752 7.836984 6.469165 22 6 0 2.184880 7.111529 7.599864 23 6 0 1.744778 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079020 6.425114 12.174350 27 6 0 0.735777 6.900972 13.432925 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760011 9.173032 12.568955 30 6 0 1.102802 8.687297 11.314403 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470384 7.872756 0.493105 33 1 0 4.800211 5.041080 3.478767 34 1 0 1.170409 6.336598 3.133236 35 1 0 -0.299854 10.041805 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589666 4.602992 9.983520 38 1 0 1.205188 5.356374 12.040310 39 1 0 0.594342 6.212622 14.258599 40 1 0 0.635030 10.238374 12.727911 41 1 0 1.248043 9.369632 10.485569 42 1 0 4.649539 8.594079 4.953665 43 1 0 4.966914 6.935394 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858602 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263153 12 C 5.578367 5.678998 5.051495 3.068093 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901144 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112432 4.933777 4.880474 25 C 4.013218 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931203 8.470070 7.353274 7.243712 27 C 6.089552 12.109540 9.480970 8.694654 8.577726 28 C 6.799367 12.318282 9.330441 9.185358 9.085955 29 C 6.343519 11.372427 8.115918 8.444486 8.373987 30 C 5.031517 10.112626 6.916205 7.057576 7.002842 31 C 8.226834 13.630191 10.573417 10.612739 10.506257 32 H 8.350511 5.895314 5.523905 5.657920 6.224627 33 H 5.003925 6.048123 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255364 5.120915 38 H 4.417921 10.968237 8.861049 7.200733 7.077806 39 H 6.775662 12.967340 10.509121 9.480374 9.347545 40 H 7.177182 11.725237 8.239677 9.071438 9.014624 41 H 4.982830 9.439182 5.971170 6.622272 6.600838 42 H 4.952355 6.243891 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541069 3.907105 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096956 6.927523 13.765757 19 C 5.932625 4.297655 4.643828 6.191732 12.975135 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334401 10.550866 9.484342 3.731346 4.842387 27 C 12.654075 11.772813 10.752126 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216910 10.946404 10.140507 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840131 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816829 5.677018 6.109494 7.846725 14.429971 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224711 8.924777 7.692350 3.348816 7.729694 38 H 11.179908 10.610647 9.459414 4.089910 5.640755 39 H 13.449831 12.676752 11.608851 5.838482 3.496052 40 H 12.714406 11.289574 10.589831 4.864375 3.502419 41 H 10.255177 8.880082 8.148492 2.473927 5.663414 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148596 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578454 2.583334 3.656009 23 C 8.879307 7.212595 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090913 26 C 11.552213 10.035703 8.145376 7.335101 8.309320 27 C 12.818387 11.359394 9.380800 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122969 10.994122 8.713251 7.960499 8.632860 30 C 10.779416 9.622691 7.370894 6.585093 7.301243 31 C 14.462023 13.213008 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572362 5.720983 6.872482 38 H 11.524355 9.870823 8.191990 7.386669 8.452003 39 H 13.684367 12.143318 10.262589 9.484599 10.438864 40 H 12.512107 11.533173 9.161743 8.448417 8.997722 41 H 10.077023 9.081162 6.733467 5.967475 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543452 5.721702 6.145325 5.514918 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350735 25 C 7.919947 8.925716 9.174703 8.480117 7.460700 26 C 9.050957 10.091743 10.432551 9.805138 8.779334 27 C 10.277094 11.255703 11.504907 10.834553 9.862503 28 C 10.513572 11.392130 11.470920 10.709939 9.815248 29 C 9.562301 10.378009 10.343701 9.514391 8.658689 30 C 8.234568 9.107457 9.142502 8.330750 7.408469 31 C 11.875220 12.706064 12.722819 11.943099 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743561 38 H 9.098370 10.206164 10.684481 10.143453 9.078619 39 H 11.160929 12.163168 12.472135 11.843031 10.861093 40 H 9.972159 10.691137 10.516753 9.626171 8.858099 41 H 7.563321 8.369332 8.292336 7.409956 6.523683 42 H 4.067384 5.029904 5.122781 4.187289 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650972 8.023774 35 H 6.056907 7.134465 9.251464 8.982978 10.017464 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563090 13.813030 14.034328 13.027068 11.697852 33 H 9.559078 10.911649 11.471524 10.771618 9.400155 34 H 9.042009 10.324292 10.700814 9.861368 8.512453 35 H 11.271576 12.297764 12.209860 11.065947 9.919741 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491154 9.599410 8.570663 7.283339 43 H 7.720225 8.969568 9.325618 8.504997 7.178306 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090135 5.274453 3.869525 0.000000 35 H 13.418134 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078669 10.180003 38 H 4.588496 12.564316 9.291051 8.960917 11.552712 39 H 2.677953 14.697641 11.630418 11.140957 13.266551 40 H 2.681273 13.366649 11.397687 10.371514 11.180606 41 H 4.606704 10.950715 8.969366 7.953750 9.055997 42 H 10.923356 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518617 10.425822 8.902747 43 H 3.318124 6.060717 7.687966 9.794548 9.031596 41 42 43 41 H 0.000000 42 H 6.540155 0.000000 43 H 6.661205 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282270937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000025 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2701 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000056 -0.000000115 2 9 -0.000000487 0.000000209 0.000000239 3 9 -0.000000228 0.000000195 0.000000122 4 8 -0.000000081 0.000000145 -0.000000136 5 1 -0.000000132 0.000000070 -0.000000059 6 7 -0.000000418 0.000000414 -0.000000383 7 7 -0.000000422 0.000000324 -0.000000222 8 7 -0.000000302 0.000000311 -0.000000257 9 7 0.000000165 -0.000000073 0.000000018 10 7 0.000000773 -0.000000576 0.000000283 11 6 -0.000000499 0.000000408 -0.000000293 12 6 -0.000000295 0.000000335 -0.000000342 13 6 -0.000000224 0.000000186 -0.000000223 14 6 -0.000000118 0.000000180 -0.000000126 15 6 -0.000000286 0.000000040 0.000000058 16 6 -0.000000321 0.000000180 0.000000091 17 6 -0.000000428 0.000000273 0.000000193 18 6 -0.000000480 0.000000197 0.000000314 19 6 -0.000000548 0.000000089 0.000000105 20 6 -0.000000413 0.000000129 0.000000075 21 6 -0.000000044 0.000000039 -0.000000072 22 6 0.000000064 -0.000000057 0.000000015 23 6 0.000000313 -0.000000167 -0.000000077 24 6 0.000000295 -0.000000200 0.000000022 25 6 0.000000387 -0.000000265 0.000000076 26 6 0.000000528 -0.000000333 0.000000030 27 6 0.000000617 -0.000000425 0.000000090 28 6 0.000000585 -0.000000427 0.000000203 29 6 0.000000467 -0.000000338 0.000000210 30 6 0.000000373 -0.000000277 0.000000136 31 6 0.000000682 -0.000000495 0.000000270 32 1 -0.000000601 0.000000470 -0.000000284 33 1 -0.000000214 0.000000275 -0.000000370 34 1 -0.000000298 0.000000170 0.000000025 35 1 -0.000000550 0.000000160 0.000000393 36 1 -0.000000083 0.000000049 0.000000046 37 1 0.000000401 -0.000000189 -0.000000107 38 1 0.000000547 -0.000000311 -0.000000032 39 1 0.000000720 -0.000000459 0.000000075 40 1 0.000000435 -0.000000357 0.000000286 41 1 0.000000267 -0.000000221 0.000000176 42 1 -0.000000215 0.000000201 -0.000000173 43 1 -0.000000093 0.000000179 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000022 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 18 19 21 106 DE= -8.19D-12 DEPred=-1.45D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00072 0.00373 0.00484 0.00573 0.00959 Eigenvalues --- 0.01216 0.01471 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01829 0.01947 0.01980 0.02012 Eigenvalues --- 0.02019 0.02044 0.02083 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02296 0.02349 0.02420 0.02434 Eigenvalues --- 0.02515 0.03640 0.04604 0.04906 0.05466 Eigenvalues --- 0.05844 0.06284 0.06331 0.07182 0.07636 Eigenvalues --- 0.07961 0.08047 0.09516 0.12842 0.13268 Eigenvalues --- 0.15343 0.15632 0.15718 0.15974 0.15985 Eigenvalues --- 0.16002 0.16005 0.16012 0.16064 0.16129 Eigenvalues --- 0.16383 0.17335 0.19267 0.20093 0.21969 Eigenvalues --- 0.22797 0.22863 0.23025 0.23589 0.23754 Eigenvalues --- 0.23938 0.24389 0.24656 0.24782 0.24960 Eigenvalues --- 0.24990 0.25068 0.25514 0.25765 0.25839 Eigenvalues --- 0.26437 0.27838 0.31292 0.32854 0.34093 Eigenvalues --- 0.34145 0.34608 0.34984 0.35066 0.35310 Eigenvalues --- 0.35383 0.35392 0.35495 0.35582 0.35741 Eigenvalues --- 0.35913 0.36012 0.36363 0.36990 0.38690 Eigenvalues --- 0.39369 0.39553 0.40690 0.41443 0.41938 Eigenvalues --- 0.42840 0.43164 0.44260 0.44468 0.45124 Eigenvalues --- 0.45322 0.45970 0.46121 0.46436 0.48398 Eigenvalues --- 0.48510 0.49660 0.50690 0.50866 0.51152 Eigenvalues --- 0.52236 0.53171 0.53199 0.54541 0.55022 Eigenvalues --- 0.59010 0.65196 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.45067020D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21508633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06731 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00001 -0.00001 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00001 -0.00001 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00007 -0.00007 -3.08222 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05907 D81 0.07005 -0.00000 0.00000 -0.00007 -0.00007 0.06998 D82 -3.07184 -0.00000 0.00000 -0.00007 -0.00007 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.245703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322856 7.730771 2 9 0 -0.341231 7.439993 1.383436 3 9 0 2.915606 10.185427 4.810310 4 8 0 2.685869 5.923680 5.016329 5 1 0 1.734697 5.741365 4.992851 6 7 0 5.232854 6.059838 1.634850 7 7 0 4.966874 8.137004 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068937 9.176331 15.990333 11 6 0 5.244868 7.411638 1.444660 12 6 0 4.921536 5.954231 2.915363 13 6 0 4.395561 7.545146 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089766 16 6 0 1.184002 7.418073 3.178646 17 6 0 0.434387 8.130189 2.248614 18 6 0 0.408373 9.530885 2.237435 19 6 0 1.238065 10.186541 3.120792 20 6 0 2.025762 9.511045 4.009957 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078939 6.425108 12.174331 27 6 0 0.735696 6.900969 13.432905 28 6 0 0.573058 8.281291 13.638889 29 6 0 0.760088 9.173040 12.568970 30 6 0 1.102879 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872778 0.493097 33 1 0 4.800236 5.041098 3.478764 34 1 0 1.170420 6.336579 3.133243 35 1 0 -0.299887 10.041769 1.588203 36 1 0 2.529004 8.913009 6.599092 37 1 0 1.589690 4.602990 9.983524 38 1 0 1.205039 5.356362 12.040278 39 1 0 0.594198 6.212614 14.258565 40 1 0 0.635169 10.238388 12.727940 41 1 0 1.248180 9.369642 10.485599 42 1 0 4.649534 8.594097 4.953659 43 1 0 4.966926 6.935416 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747909 5.698567 4.235572 4.859495 7 N 6.549112 5.472251 3.696688 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638892 5.263152 12 C 5.578373 5.678997 5.051494 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116155 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388274 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931162 8.470073 7.353274 7.243700 27 C 6.089554 12.109502 9.480972 8.694655 8.577716 28 C 6.799368 12.318272 9.330437 9.185359 9.085956 29 C 6.343520 11.372446 8.115910 8.444487 8.373998 30 C 5.031518 10.112649 6.916197 7.057578 7.002855 31 C 8.226835 13.630182 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657921 6.224625 33 H 5.003933 6.048122 5.638170 2.759276 3.490036 34 H 4.814404 2.562115 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120913 38 H 4.417923 10.968170 8.861058 7.200734 7.077782 39 H 6.775663 12.967283 10.509125 9.480374 9.347528 40 H 7.177183 11.725278 8.239664 9.071439 9.014643 41 H 4.982831 9.439234 5.971157 6.622274 6.600862 42 H 4.952360 6.243892 2.357835 3.315272 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593923 6.680196 13.790670 18 C 5.973851 4.775007 5.096956 6.927517 13.765745 19 C 5.932625 4.297655 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028266 6.846633 2.313014 7.792827 24 C 8.913051 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334420 10.550885 9.484363 3.731348 4.842387 27 C 12.654092 11.772829 10.752144 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216900 10.946390 10.140494 4.228176 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845253 31 C 14.472379 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833053 13.225164 35 H 6.816830 5.677019 6.109494 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224717 8.924781 7.692356 3.348816 7.729699 38 H 11.179942 10.610681 9.459451 4.089914 5.640754 39 H 13.449857 12.676778 11.608879 5.838484 3.496052 40 H 12.714386 11.289547 10.589806 4.864372 3.502419 41 H 10.255154 8.880051 8.148462 2.473922 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578457 2.583334 3.656007 23 C 8.879312 7.212603 5.659010 4.772695 5.908834 24 C 9.078191 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552231 10.035724 8.145400 7.335105 8.309307 27 C 12.818403 11.359413 9.380820 8.594378 9.504695 28 C 13.087449 11.803324 9.640253 8.875935 9.654960 29 C 12.122956 10.994112 8.713237 7.960495 8.632863 30 C 10.779403 9.622679 7.370877 6.585090 7.301248 31 C 14.462023 13.213012 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762586 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872478 38 H 11.524387 9.870860 8.192031 7.386677 8.451984 39 H 13.684391 12.143346 10.262619 9.484603 10.438847 40 H 12.512084 11.533152 9.161715 8.448411 8.997731 41 H 10.076997 9.081137 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514685 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925706 9.174692 8.480108 7.460695 26 C 9.050932 10.091710 10.432517 9.805115 8.779322 27 C 10.277072 11.255672 11.504875 10.834530 9.862491 28 C 10.513566 11.392121 11.470909 10.709929 9.815242 29 C 9.562312 10.378024 10.343712 9.514396 8.658689 30 C 8.234582 9.107474 9.142517 8.330757 7.408471 31 C 11.875214 12.706056 12.722808 11.943089 11.099224 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337883 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854196 7.743557 38 H 9.098331 10.206111 10.684431 10.143420 9.078604 39 H 11.160897 12.163123 12.472090 11.843000 10.861077 40 H 9.972182 10.691169 10.516782 9.626187 8.858104 41 H 7.563352 8.369374 8.292375 7.409980 6.523693 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077830 11.421355 33 H 4.681783 5.301905 6.654018 7.250966 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134459 9.251452 8.982967 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233630 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071874 4.665338 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939013 7.130777 43 H 2.765979 3.475565 5.226295 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563107 13.813045 14.034329 13.027055 11.697839 33 H 9.559101 10.911669 11.471530 10.771610 9.400146 34 H 9.041985 10.324271 10.700810 9.861381 8.512468 35 H 11.271535 12.297725 12.209846 11.065961 9.919759 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342167 9.491176 9.599412 8.570643 7.283317 43 H 7.720261 8.969599 9.325624 8.504978 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869524 0.000000 35 H 13.418119 6.260963 7.388652 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078663 10.179992 38 H 4.588495 12.564346 9.291090 8.960877 11.552650 39 H 2.677953 14.697664 11.630448 11.140925 13.266495 40 H 2.681273 13.366625 11.397668 10.371539 11.180641 41 H 4.606704 10.950689 8.969343 7.953783 9.056043 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518664 10.425856 8.902711 43 H 3.318123 6.060726 7.688029 9.794595 9.031559 41 42 43 41 H 0.000000 42 H 6.540110 0.000000 43 H 6.661156 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283080291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000060 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000000034 -0.000000162 2 9 -0.000000502 0.000000198 0.000000223 3 9 -0.000000344 0.000000111 0.000000045 4 8 -0.000000148 0.000000104 -0.000000161 5 1 -0.000000072 0.000000094 -0.000000055 6 7 -0.000000513 0.000000378 -0.000000358 7 7 -0.000000407 0.000000359 -0.000000216 8 7 -0.000000361 0.000000268 -0.000000270 9 7 0.000000168 -0.000000132 0.000000025 10 7 0.000000764 -0.000000571 0.000000301 11 6 -0.000000454 0.000000426 -0.000000276 12 6 -0.000000206 0.000000317 -0.000000324 13 6 -0.000000169 0.000000229 -0.000000208 14 6 -0.000000165 0.000000058 0.000000009 15 6 -0.000000292 0.000000262 0.000000019 16 6 -0.000000368 0.000000145 0.000000066 17 6 -0.000000461 0.000000085 0.000000175 18 6 -0.000000526 0.000000174 0.000000228 19 6 -0.000000350 0.000000193 0.000000340 20 6 -0.000000303 0.000000168 0.000000110 21 6 -0.000000059 0.000000025 0.000000036 22 6 0.000000100 0.000000004 -0.000000078 23 6 0.000000300 -0.000000146 -0.000000054 24 6 0.000000284 -0.000000129 -0.000000023 25 6 0.000000409 -0.000000254 0.000000075 26 6 0.000000518 -0.000000315 0.000000064 27 6 0.000000635 -0.000000350 0.000000105 28 6 0.000000591 -0.000000409 0.000000178 29 6 0.000000436 -0.000000402 0.000000238 30 6 0.000000343 -0.000000259 0.000000186 31 6 0.000000711 -0.000000537 0.000000161 32 1 -0.000000602 0.000000478 -0.000000294 33 1 -0.000000213 0.000000297 -0.000000386 34 1 -0.000000290 0.000000159 0.000000028 35 1 -0.000000616 0.000000211 0.000000327 36 1 -0.000000074 0.000000009 0.000000027 37 1 0.000000391 -0.000000205 -0.000000087 38 1 0.000000581 -0.000000328 -0.000000039 39 1 0.000000739 -0.000000451 0.000000059 40 1 0.000000423 -0.000000392 0.000000273 41 1 0.000000246 -0.000000235 0.000000176 42 1 -0.000000214 0.000000207 -0.000000173 43 1 -0.000000117 0.000000188 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 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 18 19 21 107 DE= 7.73D-12 DEPred=-8.25D-12 R=-9.38D-01 Trust test=-9.38D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00356 0.00495 0.00580 0.00959 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01829 0.01946 0.01979 0.02012 Eigenvalues --- 0.02019 0.02046 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02219 Eigenvalues --- 0.02247 0.02303 0.02349 0.02420 0.02434 Eigenvalues --- 0.02520 0.03641 0.04602 0.04909 0.05491 Eigenvalues --- 0.06090 0.06281 0.06360 0.07306 0.07658 Eigenvalues --- 0.07960 0.08066 0.09524 0.12843 0.13260 Eigenvalues --- 0.15333 0.15638 0.15723 0.15974 0.15984 Eigenvalues --- 0.16001 0.16004 0.16012 0.16065 0.16127 Eigenvalues --- 0.16378 0.17335 0.19312 0.20081 0.21971 Eigenvalues --- 0.22806 0.22871 0.23025 0.23589 0.23753 Eigenvalues --- 0.23938 0.24392 0.24656 0.24777 0.24958 Eigenvalues --- 0.24990 0.25080 0.25510 0.25765 0.25838 Eigenvalues --- 0.26439 0.27831 0.31286 0.32855 0.34109 Eigenvalues --- 0.34142 0.34602 0.34984 0.35069 0.35309 Eigenvalues --- 0.35383 0.35392 0.35494 0.35582 0.35741 Eigenvalues --- 0.35912 0.36010 0.36355 0.36982 0.38700 Eigenvalues --- 0.39350 0.39564 0.40692 0.41436 0.41938 Eigenvalues --- 0.42834 0.43171 0.44266 0.44469 0.45124 Eigenvalues --- 0.45334 0.45977 0.46122 0.46444 0.48385 Eigenvalues --- 0.48510 0.49654 0.50689 0.50876 0.51165 Eigenvalues --- 0.52229 0.53162 0.53197 0.54559 0.55020 Eigenvalues --- 0.59020 0.65239 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.93089622D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44051 0.55949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.233201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915618 10.185427 4.810313 4 8 0 2.685858 5.923681 5.016327 5 1 0 1.734686 5.741370 4.992849 6 7 0 5.232849 6.059826 1.634853 7 7 0 4.966878 8.136993 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921529 5.954221 2.915365 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089765 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130204 2.248611 18 6 0 0.408386 9.530900 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744784 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078984 6.425111 12.174341 27 6 0 0.735741 6.900971 13.432916 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760045 9.173036 12.568961 30 6 0 1.102836 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872765 0.493101 33 1 0 4.800223 5.041088 3.478766 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299869 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589677 4.602991 9.983522 38 1 0 1.205123 5.356369 12.040296 39 1 0 0.594278 6.212619 14.258584 40 1 0 0.635091 10.238380 12.727924 41 1 0 1.248103 9.369636 10.485582 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470072 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577721 28 C 6.799368 12.318276 9.330439 9.185359 9.085955 29 C 6.343520 11.372434 8.115914 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417922 10.968206 8.861053 7.200733 7.077795 39 H 6.775663 12.967314 10.509122 9.480374 9.347537 40 H 7.177183 11.725254 8.239671 9.071439 9.014632 41 H 4.982830 9.439204 5.971164 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348712 6.881004 25 C 10.336078 9.381712 8.394091 2.446095 5.404887 26 C 11.334410 10.550874 9.484352 3.731347 4.842387 27 C 12.654082 11.772821 10.752134 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846721 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179923 10.610662 9.459431 4.089912 5.640755 39 H 13.449843 12.676764 11.608864 5.838483 3.496052 40 H 12.714398 11.289562 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148479 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772695 5.908836 24 C 9.078189 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018713 6.190330 7.090911 26 C 11.552221 10.035713 8.145387 7.335103 8.309314 27 C 12.818394 11.359403 9.380809 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524369 9.870839 8.192009 7.386672 8.451994 39 H 13.684378 12.143331 10.262603 9.484601 10.438856 40 H 12.512097 11.533164 9.161731 8.448414 8.997725 41 H 10.077012 9.081151 6.733452 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443879 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091728 10.432535 9.805127 8.779328 27 C 10.277084 11.255688 11.504892 10.834542 9.862498 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234573 9.107463 9.142508 8.330753 7.408469 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098352 10.206140 10.684458 10.143438 9.078612 39 H 11.160914 12.163147 12.472114 11.843017 10.861086 40 H 9.972168 10.691150 10.516765 9.626177 8.858101 41 H 7.563334 8.369350 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251458 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130774 43 H 2.765979 3.475562 5.226289 5.387283 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559088 10.911658 11.471527 10.771615 9.400151 34 H 9.041998 10.324282 10.700812 9.861373 8.512459 35 H 11.271557 12.297745 12.209852 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342153 9.491164 9.599411 8.570655 7.283330 43 H 7.720242 8.969582 9.325621 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564329 9.291068 8.960898 11.552683 39 H 2.677953 14.697651 11.630431 11.140942 13.266525 40 H 2.681273 13.366638 11.397679 10.371524 11.180620 41 H 4.606704 10.950703 8.969356 7.953763 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518638 10.425837 8.902731 43 H 3.318124 6.060722 7.687995 9.794570 9.031580 41 42 43 41 H 0.000000 42 H 6.540135 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282659240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000159 -0.000000048 -0.000000097 2 9 -0.000000510 0.000000185 0.000000211 3 9 -0.000000247 0.000000181 0.000000112 4 8 -0.000000098 0.000000135 -0.000000136 5 1 -0.000000116 0.000000076 -0.000000060 6 7 -0.000000420 0.000000422 -0.000000378 7 7 -0.000000427 0.000000335 -0.000000222 8 7 -0.000000302 0.000000309 -0.000000253 9 7 0.000000158 -0.000000098 0.000000058 10 7 0.000000772 -0.000000575 0.000000286 11 6 -0.000000492 0.000000393 -0.000000294 12 6 -0.000000298 0.000000325 -0.000000344 13 6 -0.000000208 0.000000198 -0.000000210 14 6 -0.000000146 0.000000153 -0.000000113 15 6 -0.000000274 0.000000088 0.000000054 16 6 -0.000000314 0.000000162 0.000000105 17 6 -0.000000437 0.000000232 0.000000196 18 6 -0.000000504 0.000000191 0.000000273 19 6 -0.000000492 0.000000165 0.000000176 20 6 -0.000000384 0.000000104 0.000000086 21 6 -0.000000041 0.000000033 -0.000000049 22 6 0.000000075 -0.000000055 -0.000000009 23 6 0.000000311 -0.000000142 -0.000000073 24 6 0.000000294 -0.000000204 -0.000000003 25 6 0.000000393 -0.000000268 0.000000073 26 6 0.000000529 -0.000000327 0.000000013 27 6 0.000000624 -0.000000441 0.000000081 28 6 0.000000587 -0.000000426 0.000000194 29 6 0.000000467 -0.000000334 0.000000194 30 6 0.000000373 -0.000000292 0.000000136 31 6 0.000000677 -0.000000490 0.000000281 32 1 -0.000000601 0.000000473 -0.000000284 33 1 -0.000000214 0.000000279 -0.000000373 34 1 -0.000000298 0.000000166 0.000000023 35 1 -0.000000572 0.000000176 0.000000370 36 1 -0.000000082 0.000000043 0.000000043 37 1 0.000000403 -0.000000166 -0.000000122 38 1 0.000000551 -0.000000301 -0.000000030 39 1 0.000000721 -0.000000457 0.000000076 40 1 0.000000432 -0.000000359 0.000000288 41 1 0.000000263 -0.000000224 0.000000182 42 1 -0.000000217 0.000000201 -0.000000173 43 1 -0.000000096 0.000000181 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 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 0.000000014 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 18 19 21 108 DE= 1.68D-11 DEPred=-9.23D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00373 0.00484 0.00574 0.00959 Eigenvalues --- 0.01214 0.01471 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01829 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02043 0.02083 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02295 0.02350 0.02420 0.02434 Eigenvalues --- 0.02515 0.03640 0.04612 0.04906 0.05463 Eigenvalues --- 0.05807 0.06283 0.06332 0.07180 0.07630 Eigenvalues --- 0.07960 0.08041 0.09515 0.12841 0.13259 Eigenvalues --- 0.15342 0.15632 0.15716 0.15974 0.15985 Eigenvalues --- 0.16002 0.16005 0.16012 0.16064 0.16128 Eigenvalues --- 0.16381 0.17332 0.19262 0.20080 0.21969 Eigenvalues --- 0.22796 0.22865 0.23024 0.23588 0.23751 Eigenvalues --- 0.23938 0.24388 0.24658 0.24783 0.24959 Eigenvalues --- 0.24990 0.25067 0.25513 0.25767 0.25841 Eigenvalues --- 0.26438 0.27835 0.31291 0.32860 0.34117 Eigenvalues --- 0.34148 0.34611 0.34985 0.35067 0.35310 Eigenvalues --- 0.35383 0.35392 0.35495 0.35582 0.35741 Eigenvalues --- 0.35914 0.36014 0.36360 0.36982 0.38684 Eigenvalues --- 0.39344 0.39547 0.40684 0.41441 0.41938 Eigenvalues --- 0.42834 0.43160 0.44271 0.44485 0.45125 Eigenvalues --- 0.45324 0.45968 0.46121 0.46436 0.48386 Eigenvalues --- 0.48508 0.49672 0.50697 0.50881 0.51142 Eigenvalues --- 0.52236 0.53184 0.53194 0.54542 0.55019 Eigenvalues --- 0.59027 0.65207 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.88148807D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20769612D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05911 -0.00000 0.00000 -0.00005 -0.00005 0.05907 D81 0.07002 -0.00000 0.00000 -0.00005 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-3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.898697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322856 7.730772 2 9 0 -0.341232 7.439988 1.383438 3 9 0 2.915603 10.185427 4.810310 4 8 0 2.685871 5.923680 5.016330 5 1 0 1.734700 5.741363 4.992851 6 7 0 5.232855 6.059841 1.634850 7 7 0 4.966872 8.137006 2.516456 8 7 0 4.760963 7.180757 3.466584 9 7 0 1.865842 7.708021 8.759968 10 7 0 -0.068937 9.176332 15.990332 11 6 0 5.244867 7.411640 1.444659 12 6 0 4.921538 5.954234 2.915363 13 6 0 4.395561 7.545148 4.819532 14 6 0 2.882913 7.327505 5.122018 15 6 0 1.989003 8.115126 4.089766 16 6 0 1.184002 7.418071 3.178647 17 6 0 0.434386 8.130185 2.248615 18 6 0 0.408369 9.530881 2.237436 19 6 0 1.238061 10.186539 3.120792 20 6 0 2.025760 9.511044 4.009957 21 6 0 2.528758 7.836984 6.469166 22 6 0 2.184890 7.111528 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097399 26 6 0 1.078929 6.425108 12.174329 27 6 0 0.735685 6.900968 13.432903 28 6 0 0.573058 8.281292 13.638888 29 6 0 0.760099 9.173041 12.568972 30 6 0 1.102890 8.687304 11.314421 31 6 0 0.218822 8.776020 14.936414 32 1 0 5.470370 7.872781 0.493097 33 1 0 4.800239 5.041101 3.478764 34 1 0 1.170421 6.336577 3.133244 35 1 0 -0.299891 10.041765 1.588205 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589693 4.602990 9.983525 38 1 0 1.205020 5.356361 12.040274 39 1 0 0.594179 6.212614 14.258561 40 1 0 0.635187 10.238390 12.727944 41 1 0 1.248198 9.369643 10.485603 42 1 0 4.649533 8.594099 4.953659 43 1 0 4.966927 6.935419 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149359 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496964 4.601908 0.968771 0.000000 6 N 6.858609 5.747910 5.698567 4.235572 4.859495 7 N 6.549113 5.472252 3.696688 4.043655 4.724254 8 N 5.320807 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704298 4.779052 4.227428 4.251601 10 N 9.386943 14.712253 11.615449 11.772742 11.661763 11 C 7.299924 5.586507 4.944388 4.638892 5.263151 12 C 5.578375 5.678997 5.051494 3.068094 3.810145 13 C 4.281949 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592288 3.634559 2.379898 2.479230 2.552446 16 C 5.108638 2.355758 3.649524 2.804620 2.530998 17 C 6.400976 1.351476 4.116156 4.195008 3.863692 18 C 7.142334 2.379716 3.651620 5.091283 4.869488 19 C 6.766778 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718122 4.214786 2.887322 2.979354 23 C 1.705932 8.486930 6.657553 4.479448 4.388273 24 C 2.575773 8.617737 6.112432 4.933777 4.880473 25 C 4.013219 9.846899 7.108282 6.396278 6.319814 26 C 4.708113 10.931156 8.470074 7.353274 7.243698 27 C 6.089554 12.109496 9.480972 8.694655 8.577715 28 C 6.799368 12.318270 9.330437 9.185359 9.085957 29 C 6.343520 11.372448 8.115908 8.444487 8.374000 30 C 5.031518 10.112651 6.916196 7.057578 7.002857 31 C 8.226835 13.630180 10.573412 10.612740 10.506259 32 H 8.350516 5.895315 5.523902 5.657921 6.224625 33 H 5.003934 6.048122 5.638170 2.759276 3.490037 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132352 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259510 7.725529 5.255364 5.120912 38 H 4.417923 10.968161 8.861059 7.200734 7.077779 39 H 6.775663 12.967275 10.509125 9.480374 9.347526 40 H 7.177183 11.725283 8.239662 9.071439 9.014645 41 H 4.982831 9.439240 5.971155 6.622274 6.600865 42 H 4.952361 6.243892 2.357835 3.315272 4.078711 43 H 3.905434 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056373 0.000000 10 N 15.617343 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824402 14.361114 13 C 3.612395 2.445578 1.448022 4.685408 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990847 4.689530 12.123727 16 C 4.541069 3.907106 3.596370 5.630286 12.992329 17 C 5.261971 4.540398 4.593924 6.680195 13.790669 18 C 5.973851 4.775007 5.096956 6.927515 13.765743 19 C 5.932625 4.297655 4.643828 6.191725 12.975123 20 C 5.276115 3.573327 3.634120 5.083215 12.166725 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508025 8.028267 6.846634 2.313014 7.792827 24 C 8.913051 8.074827 7.030642 1.348712 6.881004 25 C 10.336081 9.381714 8.394094 2.446095 5.404887 26 C 11.334423 10.550887 9.484366 3.731348 4.842387 27 C 12.654094 11.772831 10.752147 4.874926 3.516411 28 C 13.066962 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946388 10.140493 4.228175 3.520372 30 C 10.846856 9.624832 8.788614 2.840127 4.845253 31 C 14.472380 13.311938 12.439169 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604110 14.048073 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816830 5.677020 6.109495 7.846716 14.429955 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224718 8.924782 7.692357 3.348816 7.729699 38 H 11.179946 10.610685 9.459456 4.089914 5.640754 39 H 13.449860 12.676781 11.608883 5.838484 3.496053 40 H 12.714384 11.289544 10.589803 4.864371 3.502419 41 H 10.255151 8.880047 8.148458 2.473921 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548021 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620703 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547355 3.578457 2.583334 3.656007 23 C 8.879313 7.212604 5.659011 4.772695 5.908833 24 C 9.078191 7.636937 5.700302 4.821927 5.817306 25 C 10.441170 9.063236 7.018716 6.190330 7.090908 26 C 11.552233 10.035727 8.145403 7.335105 8.309305 27 C 12.818405 11.359415 9.380822 8.594378 9.504693 28 C 13.087449 11.803325 9.640254 8.875935 9.654960 29 C 12.122954 10.994111 8.713235 7.960495 8.632863 30 C 10.779402 9.622678 7.370875 6.585089 7.301248 31 C 14.462023 13.213012 11.014151 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016493 5.296076 2.919231 2.195637 2.687923 37 H 9.703661 7.930067 6.572368 5.720983 6.872477 38 H 11.524391 9.870864 8.192037 7.386677 8.451982 39 H 13.684394 12.143350 10.262623 9.484604 10.438845 40 H 12.512081 11.533150 9.161711 8.448410 8.997732 41 H 10.076994 9.081133 6.733427 5.967467 6.559675 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027213 4.289279 3.017150 22 C 4.543449 5.721697 6.145319 5.514914 4.320931 23 C 6.514683 7.713438 8.313148 7.841730 6.714584 24 C 6.613577 7.707735 8.078405 7.443874 6.350730 25 C 7.919939 8.925705 9.174690 8.480106 7.460694 26 C 9.050928 10.091705 10.432512 9.805111 8.779320 27 C 10.277069 11.255667 11.504871 10.834527 9.862490 28 C 10.513565 11.392119 11.470907 10.709927 9.815241 29 C 9.562313 10.378025 10.343713 9.514396 8.658689 30 C 8.234583 9.107476 9.142518 8.330758 7.408471 31 C 11.875213 12.706054 12.722806 11.943087 11.099223 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375339 8.579316 9.256431 8.854194 7.743556 38 H 9.098325 10.206104 10.684423 10.143415 9.078601 39 H 11.160892 12.163117 12.472083 11.842996 10.861075 40 H 9.972185 10.691173 10.516785 9.626188 8.858105 41 H 7.563356 8.369379 8.292380 7.409983 6.523694 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077831 11.421355 33 H 4.681783 5.301906 6.654019 7.250967 8.699103 34 H 3.901881 4.645472 6.324644 6.650966 8.023767 35 H 6.056905 7.134459 9.251450 8.982965 10.017449 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136952 5.939014 7.130777 43 H 2.765980 3.475565 5.226297 5.387289 6.700594 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563109 13.813046 14.034329 13.027053 11.697837 33 H 9.559104 10.911672 11.471531 10.771609 9.400144 34 H 9.041981 10.324268 10.700810 9.861383 8.512470 35 H 11.271529 12.297719 12.209844 11.065962 9.919761 36 H 6.275001 7.346106 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342171 9.491179 9.599412 8.570640 7.283314 43 H 7.720266 8.969603 9.325624 8.504975 7.178281 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892508 4.169136 0.000000 34 H 12.090131 5.274453 3.869524 0.000000 35 H 13.418117 6.260964 7.388652 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527234 5.863935 37 H 6.620014 10.761943 7.267149 7.078662 10.179990 38 H 4.588495 12.564350 9.291095 8.960871 11.552641 39 H 2.677953 14.697667 11.630452 11.140920 13.266487 40 H 2.681273 13.366622 11.397666 10.371542 11.180645 41 H 4.606704 10.950686 8.969340 7.953787 9.056049 42 H 10.923356 4.592460 3.849912 4.529297 6.157826 43 H 10.701589 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805172 4.304103 4.962841 2.481652 42 H 2.702923 7.112744 8.518670 10.425861 8.902706 43 H 3.318123 6.060727 7.688037 9.794601 9.031554 41 42 43 41 H 0.000000 42 H 6.540104 0.000000 43 H 6.661150 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283287885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000041 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000179 -0.000000037 -0.000000152 2 9 -0.000000492 0.000000208 0.000000235 3 9 -0.000000347 0.000000108 0.000000036 4 8 -0.000000137 0.000000097 -0.000000158 5 1 -0.000000080 0.000000095 -0.000000056 6 7 -0.000000501 0.000000368 -0.000000351 7 7 -0.000000407 0.000000362 -0.000000215 8 7 -0.000000353 0.000000264 -0.000000274 9 7 0.000000163 -0.000000129 0.000000033 10 7 0.000000764 -0.000000572 0.000000298 11 6 -0.000000463 0.000000431 -0.000000274 12 6 -0.000000217 0.000000319 -0.000000331 13 6 -0.000000167 0.000000224 -0.000000216 14 6 -0.000000163 0.000000067 -0.000000001 15 6 -0.000000293 0.000000251 0.000000020 16 6 -0.000000375 0.000000154 0.000000051 17 6 -0.000000460 0.000000083 0.000000172 18 6 -0.000000524 0.000000163 0.000000235 19 6 -0.000000358 0.000000193 0.000000329 20 6 -0.000000300 0.000000180 0.000000121 21 6 -0.000000058 0.000000029 0.000000030 22 6 0.000000100 -0.000000006 -0.000000077 23 6 0.000000302 -0.000000140 -0.000000062 24 6 0.000000289 -0.000000142 -0.000000012 25 6 0.000000405 -0.000000259 0.000000075 26 6 0.000000520 -0.000000311 0.000000063 27 6 0.000000634 -0.000000356 0.000000101 28 6 0.000000592 -0.000000416 0.000000174 29 6 0.000000440 -0.000000396 0.000000235 30 6 0.000000343 -0.000000261 0.000000188 31 6 0.000000709 -0.000000531 0.000000173 32 1 -0.000000601 0.000000479 -0.000000297 33 1 -0.000000213 0.000000298 -0.000000386 34 1 -0.000000291 0.000000157 0.000000028 35 1 -0.000000612 0.000000212 0.000000330 36 1 -0.000000075 0.000000017 0.000000027 37 1 0.000000391 -0.000000203 -0.000000090 38 1 0.000000578 -0.000000326 -0.000000036 39 1 0.000000738 -0.000000450 0.000000061 40 1 0.000000423 -0.000000389 0.000000275 41 1 0.000000248 -0.000000231 0.000000175 42 1 -0.000000215 0.000000210 -0.000000172 43 1 -0.000000116 0.000000187 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 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 18 19 21 109 DE= -1.86D-11 DEPred=-3.90D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00360 0.00494 0.00578 0.00960 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01830 0.01946 0.01980 0.02012 Eigenvalues --- 0.02019 0.02045 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02219 Eigenvalues --- 0.02247 0.02302 0.02352 0.02420 0.02434 Eigenvalues --- 0.02520 0.03641 0.04611 0.04910 0.05489 Eigenvalues --- 0.06054 0.06284 0.06358 0.07300 0.07647 Eigenvalues --- 0.07960 0.08062 0.09521 0.12843 0.13264 Eigenvalues --- 0.15335 0.15638 0.15724 0.15974 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16065 0.16126 Eigenvalues --- 0.16376 0.17333 0.19299 0.20109 0.21971 Eigenvalues --- 0.22802 0.22874 0.23025 0.23589 0.23751 Eigenvalues --- 0.23939 0.24391 0.24659 0.24779 0.24959 Eigenvalues --- 0.24989 0.25077 0.25514 0.25767 0.25841 Eigenvalues --- 0.26445 0.27831 0.31277 0.32856 0.34129 Eigenvalues --- 0.34144 0.34608 0.34985 0.35068 0.35309 Eigenvalues --- 0.35383 0.35392 0.35495 0.35582 0.35741 Eigenvalues --- 0.35915 0.36013 0.36358 0.36989 0.38698 Eigenvalues --- 0.39334 0.39564 0.40688 0.41433 0.41939 Eigenvalues --- 0.42839 0.43174 0.44265 0.44506 0.45123 Eigenvalues --- 0.45332 0.45977 0.46123 0.46448 0.48378 Eigenvalues --- 0.48508 0.49644 0.50696 0.50885 0.51166 Eigenvalues --- 0.52230 0.53160 0.53193 0.54557 0.55019 Eigenvalues --- 0.59037 0.65290 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.16933215D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95641412D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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-3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08223 0.00000 0.00000 0.00008 0.00008 -3.08215 D80 0.05907 0.00000 0.00000 0.00008 0.00008 0.05915 D81 0.06997 0.00000 0.00000 0.00009 0.00009 0.07006 D82 -3.07192 0.00000 0.00000 0.00009 0.00009 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.147543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322856 7.730767 2 9 0 -0.341225 7.440031 1.383425 3 9 0 2.915629 10.185426 4.810315 4 8 0 2.685847 5.923681 5.016325 5 1 0 1.734674 5.741375 4.992846 6 7 0 5.232844 6.059817 1.634855 7 7 0 4.966883 8.136984 2.516463 8 7 0 4.760959 7.180736 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411616 1.444666 12 6 0 4.921521 5.954212 2.915367 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327503 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418093 3.178640 17 6 0 0.434398 8.130218 2.248606 18 6 0 0.408399 9.530914 2.237428 19 6 0 1.238095 10.186560 3.120789 20 6 0 2.025782 9.511054 4.009956 21 6 0 2.528752 7.836983 6.469165 22 6 0 2.184879 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628070 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079025 6.425114 12.174351 27 6 0 0.735782 6.900973 13.432926 28 6 0 0.573060 8.281288 13.638891 29 6 0 0.760006 9.173032 12.568954 30 6 0 1.102797 8.687297 11.314402 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470385 7.872756 0.493105 33 1 0 4.800210 5.041079 3.478766 34 1 0 1.170408 6.336599 3.133235 35 1 0 -0.299852 10.041807 1.588194 36 1 0 2.529008 8.913008 6.599092 37 1 0 1.589663 4.602992 9.983520 38 1 0 1.205199 5.356375 12.040313 39 1 0 0.594352 6.212623 14.258601 40 1 0 0.635021 10.238374 12.727909 41 1 0 1.248033 9.369632 10.485567 42 1 0 4.649540 8.594077 4.953666 43 1 0 4.966913 6.935392 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747909 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878882 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712264 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944389 4.638892 5.263153 12 C 5.578368 5.678997 5.051495 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848799 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486944 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112432 4.933777 4.880474 25 C 4.013218 9.846912 7.108284 6.396277 6.319815 26 C 4.708112 10.931205 8.470070 7.353274 7.243714 27 C 6.089552 12.109542 9.480970 8.694655 8.577727 28 C 6.799367 12.318282 9.330441 9.185359 9.085956 29 C 6.343519 11.372425 8.115918 8.444486 8.373987 30 C 5.031517 10.112625 6.916205 7.057577 7.002842 31 C 8.226834 13.630191 10.573417 10.612739 10.506258 32 H 8.350511 5.895315 5.523904 5.657920 6.224627 33 H 5.003926 6.048122 5.638170 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032446 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968241 8.861048 7.200733 7.077808 39 H 6.775662 12.967344 10.509120 9.480375 9.347547 40 H 7.177182 11.725234 8.239677 9.071438 9.014623 41 H 4.982830 9.439178 5.971171 6.622272 6.600837 42 H 4.952355 6.243892 2.357835 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990847 4.689533 12.123733 16 C 4.541069 3.907106 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680202 13.790679 18 C 5.973850 4.775006 5.096955 6.927523 13.765757 19 C 5.932624 4.297654 4.643827 6.191732 12.975136 20 C 5.276116 3.573327 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846627 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394088 2.446095 5.404887 26 C 11.334400 10.550864 9.484341 3.731346 4.842387 27 C 12.654074 11.772812 10.752125 4.874925 3.516410 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216911 10.946405 10.140508 4.228178 3.520371 30 C 10.846869 9.624850 8.788631 2.840131 4.845252 31 C 14.472377 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225168 35 H 6.816828 5.677018 6.109493 7.846725 14.429972 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224712 8.924777 7.692351 3.348816 7.729693 38 H 11.179907 10.610645 9.459411 4.089909 5.640755 39 H 13.449830 12.676751 11.608849 5.838482 3.496052 40 H 12.714408 11.289575 10.589833 4.864375 3.502419 41 H 10.255179 8.880083 8.148494 2.473928 5.663414 42 H 4.216304 2.499920 2.054591 4.798127 12.017118 43 H 3.995449 3.238785 2.082301 4.548015 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148596 4.393068 2.816716 19 C 5.154025 5.614499 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508269 1.483173 2.455656 22 C 6.880412 5.547352 3.578453 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700295 4.821926 5.817310 25 C 10.441166 9.063229 7.018710 6.190330 7.090914 26 C 11.552212 10.035702 8.145374 7.335101 8.309320 27 C 12.818386 11.359394 9.380798 8.594375 9.504707 28 C 13.087447 11.803320 9.640251 8.875935 9.654965 29 C 12.122969 10.994124 8.713253 7.960499 8.632859 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762585 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703656 7.930061 6.572362 5.720983 6.872482 38 H 11.524353 9.870821 8.191987 7.386668 8.452004 39 H 13.684366 12.143317 10.262587 9.484598 10.438865 40 H 12.512109 11.533175 9.161745 8.448417 8.997721 41 H 10.077025 9.081164 6.733470 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145325 5.514919 4.320934 23 C 6.514692 7.713449 8.313160 7.841738 6.714590 24 C 6.613584 7.707746 8.078417 7.443883 6.350735 25 C 7.919948 8.925716 9.174703 8.480117 7.460700 26 C 9.050958 10.091745 10.432553 9.805139 8.779334 27 C 10.277096 11.255704 11.504909 10.834554 9.862504 28 C 10.513572 11.392130 11.470921 10.709939 9.815249 29 C 9.562300 10.378008 10.343699 9.514390 8.658688 30 C 8.234567 9.107455 9.142501 8.330749 7.408468 31 C 11.875220 12.706064 12.722819 11.943099 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337883 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743561 38 H 9.098372 10.206168 10.684485 10.143455 9.078620 39 H 11.160931 12.163171 12.472138 11.843033 10.861094 40 H 9.972157 10.691135 10.516751 9.626169 8.858099 41 H 7.563319 8.369329 8.292333 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654010 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650973 8.023774 35 H 6.056907 7.134465 9.251464 8.982979 10.017465 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925862 4.637704 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475560 5.226284 5.387278 6.700584 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563089 13.813030 14.034328 13.027068 11.697853 33 H 9.559077 10.911648 11.471525 10.771619 9.400157 34 H 9.042011 10.324294 10.700815 9.861367 8.512452 35 H 11.271578 12.297766 12.209860 11.065945 9.919740 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342138 9.491152 9.599410 8.570664 7.283340 43 H 7.720223 8.969566 9.325618 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869524 0.000000 35 H 13.418134 6.260962 7.388651 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863935 37 H 6.620008 10.761939 7.267142 7.078670 10.180003 38 H 4.588496 12.564314 9.291049 8.960920 11.552716 39 H 2.677953 14.697640 11.630417 11.140959 13.266554 40 H 2.681273 13.366650 11.397689 10.371512 11.180603 41 H 4.606704 10.950716 8.969369 7.953747 9.055993 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701583 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518613 10.425819 8.902749 43 H 3.318124 6.060717 7.687963 9.794546 9.031599 41 42 43 41 H 0.000000 42 H 6.540158 0.000000 43 H 6.661209 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282231825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000072 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2375 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3354 242. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000050 -0.000000091 2 9 -0.000000503 0.000000193 0.000000214 3 9 -0.000000319 0.000000114 0.000000043 4 8 -0.000000090 0.000000116 -0.000000139 5 1 -0.000000105 0.000000093 -0.000000055 6 7 -0.000000422 0.000000401 -0.000000355 7 7 -0.000000395 0.000000373 -0.000000239 8 7 -0.000000309 0.000000278 -0.000000274 9 7 0.000000147 -0.000000137 0.000000059 10 7 0.000000774 -0.000000575 0.000000283 11 6 -0.000000518 0.000000406 -0.000000286 12 6 -0.000000284 0.000000310 -0.000000357 13 6 -0.000000210 0.000000197 -0.000000213 14 6 -0.000000134 0.000000114 -0.000000112 15 6 -0.000000260 0.000000138 0.000000085 16 6 -0.000000324 0.000000147 0.000000080 17 6 -0.000000473 0.000000153 0.000000166 18 6 -0.000000510 0.000000183 0.000000263 19 6 -0.000000448 0.000000229 0.000000222 20 6 -0.000000306 0.000000174 0.000000160 21 6 -0.000000065 0.000000070 -0.000000033 22 6 0.000000061 -0.000000062 0.000000024 23 6 0.000000315 -0.000000108 -0.000000083 24 6 0.000000312 -0.000000203 0.000000023 25 6 0.000000384 -0.000000267 0.000000041 26 6 0.000000543 -0.000000326 -0.000000012 27 6 0.000000619 -0.000000473 0.000000080 28 6 0.000000594 -0.000000429 0.000000165 29 6 0.000000479 -0.000000316 0.000000165 30 6 0.000000374 -0.000000309 0.000000137 31 6 0.000000662 -0.000000472 0.000000339 32 1 -0.000000602 0.000000471 -0.000000283 33 1 -0.000000213 0.000000291 -0.000000375 34 1 -0.000000301 0.000000151 0.000000023 35 1 -0.000000592 0.000000190 0.000000353 36 1 -0.000000081 0.000000044 0.000000037 37 1 0.000000411 -0.000000157 -0.000000136 38 1 0.000000541 -0.000000292 -0.000000023 39 1 0.000000722 -0.000000459 0.000000083 40 1 0.000000431 -0.000000358 0.000000291 41 1 0.000000264 -0.000000227 0.000000190 42 1 -0.000000220 0.000000204 -0.000000179 43 1 -0.000000100 0.000000181 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 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 18 19 21 110 DE= -2.41D-11 DEPred=-1.15D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00072 0.00373 0.00488 0.00572 0.00959 Eigenvalues --- 0.01215 0.01471 0.01472 0.01614 0.01738 Eigenvalues --- 0.01775 0.01830 0.01946 0.01981 0.02012 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02299 0.02353 0.02420 0.02434 Eigenvalues --- 0.02517 0.03641 0.04610 0.04908 0.05477 Eigenvalues --- 0.05874 0.06286 0.06342 0.07197 0.07626 Eigenvalues --- 0.07960 0.08049 0.09515 0.12841 0.13251 Eigenvalues --- 0.15337 0.15634 0.15724 0.15973 0.15984 Eigenvalues --- 0.16002 0.16005 0.16012 0.16060 0.16125 Eigenvalues --- 0.16377 0.17334 0.19271 0.20105 0.21970 Eigenvalues --- 0.22795 0.22867 0.23024 0.23589 0.23752 Eigenvalues --- 0.23937 0.24391 0.24661 0.24778 0.24958 Eigenvalues --- 0.24990 0.25072 0.25513 0.25769 0.25843 Eigenvalues --- 0.26436 0.27833 0.31276 0.32859 0.34128 Eigenvalues --- 0.34146 0.34612 0.34984 0.35070 0.35310 Eigenvalues --- 0.35383 0.35392 0.35493 0.35582 0.35743 Eigenvalues --- 0.35916 0.36015 0.36363 0.36999 0.38701 Eigenvalues --- 0.39320 0.39555 0.40674 0.41445 0.41938 Eigenvalues --- 0.42826 0.43183 0.44261 0.44497 0.45122 Eigenvalues --- 0.45323 0.45980 0.46126 0.46438 0.48368 Eigenvalues --- 0.48502 0.49649 0.50690 0.50878 0.51145 Eigenvalues --- 0.52227 0.53149 0.53193 0.54546 0.55018 Eigenvalues --- 0.59031 0.65282 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.45685264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20342124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00006 -0.00006 -3.08221 D80 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05909 D81 0.07006 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.397015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177182 5.322857 7.730771 2 9 0 -0.341230 7.440000 1.383434 3 9 0 2.915610 10.185427 4.810311 4 8 0 2.685864 5.923681 5.016329 5 1 0 1.734693 5.741367 4.992850 6 7 0 5.232852 6.059833 1.634852 7 7 0 4.966875 8.137000 2.516457 8 7 0 4.760962 7.180751 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444661 12 6 0 4.921533 5.954228 2.915365 13 6 0 4.395560 7.545144 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418077 3.178645 17 6 0 0.434389 8.130194 2.248612 18 6 0 0.408378 9.530890 2.237433 19 6 0 1.238071 10.186545 3.120791 20 6 0 2.025766 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078955 6.425109 12.174334 27 6 0 0.735711 6.900969 13.432909 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760074 9.173038 12.568968 30 6 0 1.102865 8.687302 11.314416 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872772 0.493099 33 1 0 4.800231 5.041095 3.478766 34 1 0 1.170418 6.336583 3.133241 35 1 0 -0.299880 10.041776 1.588201 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589687 4.602991 9.983523 38 1 0 1.205068 5.356364 12.040284 39 1 0 0.594226 6.212615 14.258571 40 1 0 0.635143 10.238385 12.727935 41 1 0 1.248154 9.369640 10.485593 42 1 0 4.649534 8.594094 4.953660 43 1 0 4.966923 6.935413 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931170 8.470073 7.353274 7.243702 27 C 6.089553 12.109509 9.480971 8.694654 8.577717 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115912 8.444486 8.373996 30 C 5.031517 10.112645 6.916199 7.057577 7.002852 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968183 8.861056 7.200733 7.077786 39 H 6.775663 12.967294 10.509124 9.480374 9.347531 40 H 7.177183 11.725271 8.239667 9.071439 9.014639 41 H 4.982830 9.439225 5.971160 6.622273 6.600857 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775006 5.096956 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550881 9.484359 3.731347 4.842387 27 C 12.654088 11.772826 10.752140 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946393 10.140497 4.228176 3.520372 30 C 10.846859 9.624837 8.788619 2.840128 4.845253 31 C 14.472379 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729698 38 H 11.179934 10.610674 9.459444 4.089913 5.640755 39 H 13.449851 12.676773 11.608873 5.838483 3.496053 40 H 12.714390 11.289553 10.589811 4.864372 3.502419 41 H 10.255158 8.880057 8.148468 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772694 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552227 10.035719 8.145395 7.335104 8.309309 27 C 12.818399 11.359409 9.380816 8.594377 9.504697 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122959 10.994114 8.713239 7.960496 8.632863 30 C 10.779406 9.622681 7.370880 6.585090 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524380 9.870851 8.192023 7.386675 8.451988 39 H 13.684386 12.143340 10.262613 9.484602 10.438850 40 H 12.512089 11.533156 9.161720 8.448412 8.997729 41 H 10.077002 9.081141 6.733439 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050937 10.091716 10.432524 9.805120 8.779324 27 C 10.277076 11.255678 11.504882 10.834535 9.862494 28 C 10.513568 11.392123 11.470912 10.709931 9.815244 29 C 9.562310 10.378021 10.343711 9.514395 8.658689 30 C 8.234579 9.107471 9.142515 8.330757 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743558 38 H 9.098338 10.206121 10.684441 10.143426 9.078607 39 H 11.160903 12.163132 12.472099 11.843007 10.861081 40 H 9.972178 10.691163 10.516777 9.626184 8.858104 41 H 7.563347 8.369367 8.292368 7.409977 6.523692 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563103 13.813042 14.034329 13.027057 11.697842 33 H 9.559095 10.911664 11.471528 10.771610 9.400147 34 H 9.041989 10.324275 10.700811 9.861379 8.512465 35 H 11.271544 12.297733 12.209850 11.065959 9.919756 36 H 6.275000 7.346106 7.333726 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342162 9.491172 9.599411 8.570647 7.283321 43 H 7.720254 8.969592 9.325622 8.504981 7.178288 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418123 6.260963 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078664 10.179995 38 H 4.588495 12.564340 9.291081 8.960884 11.552662 39 H 2.677953 14.697659 11.630441 11.140931 13.266507 40 H 2.681273 13.366630 11.397671 10.371534 11.180635 41 H 4.606704 10.950694 8.969347 7.953776 9.056035 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340395 4.963044 4.307127 0.000000 41 H 4.117522 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518655 10.425850 8.902718 43 H 3.318123 6.060723 7.688016 9.794585 9.031566 41 42 43 41 H 0.000000 42 H 6.540118 0.000000 43 H 6.661165 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282962123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000053 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3214 1095. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000063 -0.000000103 2 9 -0.000000485 0.000000213 0.000000244 3 9 -0.000000256 0.000000185 0.000000112 4 8 -0.000000107 0.000000132 -0.000000145 5 1 -0.000000117 0.000000073 -0.000000059 6 7 -0.000000486 0.000000410 -0.000000380 7 7 -0.000000417 0.000000340 -0.000000234 8 7 -0.000000349 0.000000290 -0.000000215 9 7 0.000000162 -0.000000114 0.000000056 10 7 0.000000770 -0.000000581 0.000000276 11 6 -0.000000454 0.000000405 -0.000000289 12 6 -0.000000230 0.000000328 -0.000000354 13 6 -0.000000201 0.000000198 -0.000000219 14 6 -0.000000131 0.000000123 -0.000000077 15 6 -0.000000287 0.000000111 0.000000045 16 6 -0.000000354 0.000000172 0.000000073 17 6 -0.000000442 0.000000214 0.000000176 18 6 -0.000000500 0.000000161 0.000000283 19 6 -0.000000488 0.000000156 0.000000176 20 6 -0.000000379 0.000000123 0.000000073 21 6 -0.000000042 0.000000010 -0.000000023 22 6 0.000000083 -0.000000017 -0.000000027 23 6 0.000000301 -0.000000142 -0.000000070 24 6 0.000000284 -0.000000173 -0.000000033 25 6 0.000000407 -0.000000272 0.000000090 26 6 0.000000532 -0.000000309 0.000000012 27 6 0.000000646 -0.000000445 0.000000083 28 6 0.000000594 -0.000000432 0.000000173 29 6 0.000000448 -0.000000334 0.000000175 30 6 0.000000359 -0.000000299 0.000000142 31 6 0.000000674 -0.000000478 0.000000309 32 1 -0.000000602 0.000000476 -0.000000288 33 1 -0.000000217 0.000000278 -0.000000368 34 1 -0.000000293 0.000000165 0.000000029 35 1 -0.000000570 0.000000180 0.000000370 36 1 -0.000000079 0.000000047 0.000000035 37 1 0.000000397 -0.000000182 -0.000000108 38 1 0.000000571 -0.000000312 -0.000000026 39 1 0.000000731 -0.000000454 0.000000084 40 1 0.000000419 -0.000000360 0.000000290 41 1 0.000000249 -0.000000224 0.000000179 42 1 -0.000000208 0.000000218 -0.000000168 43 1 -0.000000103 0.000000181 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 0.000000015 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 18 19 21 111 DE= -9.09D-13 DEPred=-6.40D-12 R= 1.42D-01 Trust test= 1.42D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00360 0.00495 0.00576 0.00960 Eigenvalues --- 0.01215 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01774 0.01831 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02045 0.02084 0.02089 0.02121 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02247 0.02305 0.02354 0.02420 0.02434 Eigenvalues --- 0.02520 0.03643 0.04611 0.04910 0.05491 Eigenvalues --- 0.06059 0.06281 0.06357 0.07290 0.07653 Eigenvalues --- 0.07961 0.08059 0.09522 0.12842 0.13271 Eigenvalues --- 0.15335 0.15643 0.15725 0.15973 0.15984 Eigenvalues --- 0.16002 0.16005 0.16012 0.16064 0.16124 Eigenvalues --- 0.16374 0.17340 0.19303 0.20095 0.21972 Eigenvalues --- 0.22805 0.22870 0.23025 0.23588 0.23753 Eigenvalues --- 0.23939 0.24391 0.24661 0.24771 0.24957 Eigenvalues --- 0.24988 0.25077 0.25510 0.25769 0.25843 Eigenvalues --- 0.26431 0.27830 0.31278 0.32852 0.34134 Eigenvalues --- 0.34144 0.34611 0.34985 0.35070 0.35309 Eigenvalues --- 0.35382 0.35391 0.35493 0.35582 0.35742 Eigenvalues --- 0.35917 0.36015 0.36357 0.36996 0.38698 Eigenvalues --- 0.39320 0.39553 0.40661 0.41459 0.41939 Eigenvalues --- 0.42821 0.43179 0.44261 0.44505 0.45121 Eigenvalues --- 0.45327 0.45981 0.46125 0.46435 0.48367 Eigenvalues --- 0.48508 0.49660 0.50691 0.50878 0.51143 Eigenvalues --- 0.52224 0.53152 0.53192 0.54553 0.55018 Eigenvalues --- 0.59031 0.65292 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.52248662D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94567831D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 0.00000 0.00000 -0.00000 -0.00000 1.01010 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0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08221 0.00000 0.00000 0.00007 0.00007 -3.08214 D80 0.05909 0.00000 0.00000 0.00007 0.00007 0.05915 D81 0.06999 0.00000 0.00000 0.00007 0.00007 0.07006 D82 -3.07189 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.062604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177163 5.322857 7.730767 2 9 0 -0.341225 7.440034 1.383424 3 9 0 2.915630 10.185426 4.810315 4 8 0 2.685846 5.923681 5.016325 5 1 0 1.734673 5.741376 4.992845 6 7 0 5.232844 6.059815 1.634856 7 7 0 4.966884 8.136983 2.516463 8 7 0 4.760959 7.180734 3.466590 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176323 15.990337 11 6 0 5.244874 7.411615 1.444667 12 6 0 4.921521 5.954210 2.915367 13 6 0 4.395556 7.545129 4.819536 14 6 0 2.882904 7.327504 5.122017 15 6 0 1.989008 8.115138 4.089763 16 6 0 1.184002 7.418094 3.178639 17 6 0 0.434399 8.130219 2.248605 18 6 0 0.408400 9.530916 2.237428 19 6 0 1.238097 10.186562 3.120789 20 6 0 2.025783 9.511055 4.009956 21 6 0 2.528751 7.836984 6.469165 22 6 0 2.184878 7.111529 7.599864 23 6 0 1.744775 5.481120 9.373386 24 6 0 1.628070 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079030 6.425115 12.174352 27 6 0 0.735788 6.900973 13.432927 28 6 0 0.573060 8.281287 13.638891 29 6 0 0.760001 9.173031 12.568953 30 6 0 1.102792 8.687296 11.314401 31 6 0 0.218824 8.776014 14.936418 32 1 0 5.470387 7.872754 0.493106 33 1 0 4.800208 5.041078 3.478767 34 1 0 1.170408 6.336600 3.133234 35 1 0 -0.299850 10.041810 1.588194 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589661 4.602993 9.983519 38 1 0 1.205208 5.356375 12.040315 39 1 0 0.594362 6.212623 14.258603 40 1 0 0.635012 10.238373 12.727908 41 1 0 1.248024 9.369631 10.485565 42 1 0 4.649540 8.594076 4.953666 43 1 0 4.966912 6.935391 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804848 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747910 5.698569 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878881 3.682339 9 N 2.616333 7.704307 4.779053 4.227428 4.251601 10 N 9.386941 14.712266 11.615456 11.772741 11.661762 11 C 7.299919 5.586507 4.944390 4.638892 5.263153 12 C 5.578367 5.678997 5.051496 3.068094 3.810146 13 C 4.281942 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400985 1.351476 4.116156 4.195008 3.863695 18 C 7.142343 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604316 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718128 4.214786 2.887321 2.979354 23 C 1.705932 8.486945 6.657553 4.479448 4.388276 24 C 2.575772 8.617750 6.112432 4.933777 4.880474 25 C 4.013218 9.846913 7.108284 6.396277 6.319815 26 C 4.708112 10.931208 8.470070 7.353274 7.243715 27 C 6.089552 12.109545 9.480970 8.694655 8.577728 28 C 6.799367 12.318283 9.330441 9.185359 9.085956 29 C 6.343519 11.372424 8.115919 8.444486 8.373986 30 C 5.031516 10.112623 6.916206 7.057576 7.002841 31 C 8.226834 13.630193 10.573418 10.612740 10.506258 32 H 8.350511 5.895315 5.523905 5.657920 6.224627 33 H 5.003925 6.048122 5.638171 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259523 7.725529 5.255365 5.120915 38 H 4.417921 10.968246 8.861048 7.200733 7.077809 39 H 6.775662 12.967348 10.509120 9.480375 9.347548 40 H 7.177182 11.725232 8.239678 9.071438 9.014623 41 H 4.982830 9.439175 5.971172 6.622272 6.600835 42 H 4.952355 6.243891 2.357836 3.315273 4.078711 43 H 3.905423 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824398 14.361111 13 C 3.612395 2.445578 1.448022 4.685404 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412795 15 C 4.557784 3.368011 2.990848 4.689534 12.123733 16 C 4.541069 3.907106 3.596370 5.630292 12.992337 17 C 5.261971 4.540398 4.593923 6.680203 13.790680 18 C 5.973850 4.775006 5.096956 6.927524 13.765758 19 C 5.932625 4.297655 4.643828 6.191732 12.975137 20 C 5.276116 3.573328 3.634120 5.083219 12.166734 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870825 1.342919 8.929899 23 C 8.508018 8.028261 6.846627 2.313014 7.792825 24 C 8.913045 8.074823 7.030635 1.348711 6.881004 25 C 10.336075 9.381711 8.394088 2.446095 5.404887 26 C 11.334399 10.550863 9.484339 3.731346 4.842388 27 C 12.654073 11.772811 10.752123 4.874925 3.516411 28 C 13.066958 11.959720 11.055561 5.079744 2.596641 29 C 12.216911 10.946406 10.140509 4.228178 3.520372 30 C 10.846870 9.624851 8.788632 2.840131 4.845253 31 C 14.472377 13.311939 12.439167 6.480879 1.163528 32 H 2.155636 2.101739 3.134292 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604105 14.048067 34 H 4.338794 4.246765 3.703478 5.833057 13.225169 35 H 6.816829 5.677018 6.109494 7.846726 14.429973 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224711 8.924777 7.692350 3.348815 7.729693 38 H 11.179904 10.610642 9.459409 4.089909 5.640755 39 H 13.449828 12.676749 11.608847 5.838482 3.496053 40 H 12.714409 11.289577 10.589835 4.864376 3.502419 41 H 10.255180 8.880086 8.148496 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798127 12.017119 43 H 3.995449 3.238785 2.082301 4.548014 11.828929 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880412 5.547351 3.578453 2.583334 3.656010 23 C 8.879307 7.212595 5.659004 4.772694 5.908838 24 C 9.078186 7.636930 5.700295 4.821926 5.817311 25 C 10.441166 9.063229 7.018709 6.190330 7.090914 26 C 11.552211 10.035700 8.145373 7.335101 8.309321 27 C 12.818385 11.359392 9.380797 8.594375 9.504708 28 C 13.087447 11.803320 9.640250 8.875936 9.654966 29 C 12.122970 10.994124 8.713254 7.960499 8.632859 30 C 10.779418 9.622692 7.370896 6.585094 7.301242 31 C 14.462023 13.213008 11.014149 10.272195 11.010006 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572361 5.720983 6.872482 38 H 11.524351 9.870818 8.191984 7.386668 8.452005 39 H 13.684364 12.143315 10.262585 9.484598 10.438866 40 H 12.512110 11.533176 9.161746 8.448417 8.997721 41 H 10.077027 9.081165 6.733472 5.967476 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543453 5.721702 6.145326 5.514919 4.320934 23 C 6.514693 7.713450 8.313160 7.841739 6.714590 24 C 6.613585 7.707747 8.078418 7.443884 6.350736 25 C 7.919948 8.925717 9.174704 8.480118 7.460701 26 C 9.050960 10.091748 10.432555 9.805141 8.779335 27 C 10.277098 11.255707 11.504912 10.834556 9.862505 28 C 10.513573 11.392131 11.470922 10.709940 9.815249 29 C 9.562299 10.378007 10.343699 9.514390 8.658688 30 C 8.234567 9.107455 9.142500 8.330749 7.408468 31 C 11.875221 12.706066 12.722821 11.943100 11.099232 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375348 8.579327 9.256443 8.854203 7.743561 38 H 9.098375 10.206171 10.684488 10.143457 9.078621 39 H 11.160934 12.163175 12.472141 11.843035 10.861095 40 H 9.972156 10.691133 10.516749 9.626168 8.858099 41 H 7.563317 8.369327 8.292331 7.409953 6.523681 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866386 9.922674 10.077827 11.421352 33 H 4.681782 5.301901 6.654009 7.250958 8.699095 34 H 3.901882 4.645476 6.324653 6.650973 8.023775 35 H 6.056907 7.134466 9.251464 8.982979 10.017466 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723822 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485615 3.782061 4.074827 2.676650 2.150441 42 H 2.714346 3.908308 6.136944 5.939007 7.130771 43 H 2.765978 3.475559 5.226284 5.387277 6.700583 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563088 13.813029 14.034328 13.027069 11.697854 33 H 9.559075 10.911647 11.471524 10.771619 9.400157 34 H 9.042013 10.324296 10.700816 9.861367 8.512451 35 H 11.271581 12.297769 12.209862 11.065945 9.919739 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342137 9.491150 9.599410 8.570665 7.283341 43 H 7.720220 8.969564 9.325617 8.505000 7.178309 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892501 4.169136 0.000000 34 H 12.090136 5.274454 3.869524 0.000000 35 H 13.418135 6.260962 7.388652 4.275206 0.000000 36 H 8.652556 6.856888 5.466866 4.527233 5.863934 37 H 6.620008 10.761938 7.267141 7.078670 10.180004 38 H 4.588496 12.564312 9.291046 8.960923 11.552720 39 H 2.677953 14.697638 11.630414 11.140962 13.266558 40 H 2.681273 13.366652 11.397690 10.371511 11.180601 41 H 4.606705 10.950718 8.969370 7.953745 9.055990 42 H 10.923355 4.592460 3.849912 4.529297 6.157824 43 H 10.701583 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633927 2.223915 0.000000 39 H 8.348835 4.675241 2.455015 0.000000 40 H 6.550282 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805164 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518611 10.425817 8.902752 43 H 3.318124 6.060717 7.687958 9.794542 9.031601 41 42 43 41 H 0.000000 42 H 6.540161 0.000000 43 H 6.661211 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281697858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000057 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2201 1863. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2030 759. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000165 -0.000000036 -0.000000144 2 9 -0.000000513 0.000000182 0.000000202 3 9 -0.000000335 0.000000100 0.000000032 4 8 -0.000000113 0.000000122 -0.000000148 5 1 -0.000000087 0.000000094 -0.000000055 6 7 -0.000000424 0.000000398 -0.000000352 7 7 -0.000000401 0.000000370 -0.000000224 8 7 -0.000000301 0.000000279 -0.000000308 9 7 0.000000165 -0.000000109 -0.000000006 10 7 0.000000768 -0.000000566 0.000000307 11 6 -0.000000518 0.000000414 -0.000000276 12 6 -0.000000291 0.000000307 -0.000000325 13 6 -0.000000206 0.000000204 -0.000000206 14 6 -0.000000145 0.000000115 -0.000000072 15 6 -0.000000284 0.000000190 0.000000049 16 6 -0.000000315 0.000000155 0.000000097 17 6 -0.000000456 0.000000142 0.000000193 18 6 -0.000000501 0.000000204 0.000000259 19 6 -0.000000414 0.000000171 0.000000268 20 6 -0.000000309 0.000000164 0.000000147 21 6 -0.000000067 0.000000076 -0.000000030 22 6 0.000000073 -0.000000036 -0.000000016 23 6 0.000000317 -0.000000145 -0.000000077 24 6 0.000000306 -0.000000183 0.000000049 25 6 0.000000380 -0.000000246 0.000000056 26 6 0.000000526 -0.000000324 0.000000055 27 6 0.000000605 -0.000000364 0.000000110 28 6 0.000000587 -0.000000415 0.000000188 29 6 0.000000463 -0.000000382 0.000000252 30 6 0.000000360 -0.000000267 0.000000178 31 6 0.000000711 -0.000000541 0.000000157 32 1 -0.000000601 0.000000473 -0.000000286 33 1 -0.000000210 0.000000295 -0.000000385 34 1 -0.000000301 0.000000158 0.000000022 35 1 -0.000000601 0.000000192 0.000000347 36 1 -0.000000080 0.000000013 0.000000041 37 1 0.000000401 -0.000000197 -0.000000105 38 1 0.000000547 -0.000000316 -0.000000034 39 1 0.000000728 -0.000000450 0.000000057 40 1 0.000000436 -0.000000388 0.000000277 41 1 0.000000265 -0.000000228 0.000000181 42 1 -0.000000225 0.000000187 -0.000000182 43 1 -0.000000102 0.000000187 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000307 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 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 18 19 21 112 DE= -5.00D-12 DEPred=-7.06D-12 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00072 0.00372 0.00490 0.00573 0.00959 Eigenvalues --- 0.01216 0.01470 0.01472 0.01614 0.01738 Eigenvalues --- 0.01775 0.01831 0.01947 0.01981 0.02012 Eigenvalues --- 0.02019 0.02045 0.02083 0.02089 0.02121 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02302 0.02354 0.02420 0.02434 Eigenvalues --- 0.02518 0.03641 0.04610 0.04908 0.05478 Eigenvalues --- 0.05896 0.06279 0.06345 0.07199 0.07635 Eigenvalues --- 0.07961 0.08051 0.09515 0.12841 0.13268 Eigenvalues --- 0.15341 0.15637 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16005 0.16012 0.16059 0.16125 Eigenvalues --- 0.16376 0.17341 0.19284 0.20098 0.21971 Eigenvalues --- 0.22791 0.22872 0.23025 0.23588 0.23754 Eigenvalues --- 0.23935 0.24392 0.24663 0.24771 0.24956 Eigenvalues --- 0.24989 0.25075 0.25507 0.25769 0.25845 Eigenvalues --- 0.26426 0.27830 0.31282 0.32854 0.34131 Eigenvalues --- 0.34145 0.34608 0.34985 0.35071 0.35310 Eigenvalues --- 0.35383 0.35391 0.35493 0.35582 0.35742 Eigenvalues --- 0.35916 0.36010 0.36365 0.36999 0.38692 Eigenvalues --- 0.39323 0.39545 0.40672 0.41451 0.41937 Eigenvalues --- 0.42820 0.43182 0.44264 0.44483 0.45121 Eigenvalues --- 0.45327 0.45980 0.46125 0.46424 0.48361 Eigenvalues --- 0.48499 0.49645 0.50689 0.50878 0.51149 Eigenvalues --- 0.52226 0.53152 0.53190 0.54542 0.55017 Eigenvalues --- 0.59029 0.65286 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.62538227D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19409665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 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1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12582 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08214 -0.00000 0.00000 -0.00006 -0.00006 -3.08220 D80 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05910 D81 0.07006 -0.00000 0.00000 -0.00006 -0.00006 0.07000 D82 -3.07183 -0.00000 0.00000 -0.00006 -0.00006 -3.07188 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.419876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322857 7.730770 2 9 0 -0.341230 7.440005 1.383433 3 9 0 2.915613 10.185427 4.810311 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992850 6 7 0 5.232851 6.059830 1.634853 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411630 1.444662 12 6 0 4.921532 5.954225 2.915365 13 6 0 4.395559 7.545142 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178644 17 6 0 0.434390 8.130198 2.248612 18 6 0 0.408381 9.530894 2.237432 19 6 0 1.238074 10.186548 3.120791 20 6 0 2.025768 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744788 5.481120 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265934 7.308143 11.097400 26 6 0 1.078966 6.425110 12.174337 27 6 0 0.735722 6.900969 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760063 9.173037 12.568965 30 6 0 1.102855 8.687301 11.314414 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872769 0.493100 33 1 0 4.800228 5.041092 3.478766 34 1 0 1.170416 6.336585 3.133241 35 1 0 -0.299876 10.041781 1.588200 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589684 4.602991 9.983523 38 1 0 1.205088 5.356366 12.040288 39 1 0 0.594245 6.212616 14.258576 40 1 0 0.635124 10.238383 12.727931 41 1 0 1.248135 9.369639 10.485589 42 1 0 4.649535 8.594091 4.953661 43 1 0 4.966921 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651620 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931175 8.470073 7.353274 7.243703 27 C 6.089553 12.109514 9.480971 8.694654 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372440 8.115913 8.444486 8.373994 30 C 5.031517 10.112642 6.916200 7.057577 7.002850 31 C 8.226835 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968192 8.861055 7.200733 7.077789 39 H 6.775663 12.967302 10.509124 9.480374 9.347533 40 H 7.177183 11.725265 8.239669 9.071439 9.014637 41 H 4.982830 9.439217 5.971162 6.622273 6.600854 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484356 3.731347 4.842387 27 C 12.654085 11.772824 10.752138 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140498 4.228176 3.520372 30 C 10.846860 9.624839 8.788621 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729697 38 H 11.179930 10.610669 9.459439 4.089912 5.640755 39 H 13.449848 12.676769 11.608869 5.838483 3.496052 40 H 12.714393 11.289556 10.589815 4.864373 3.502419 41 H 10.255161 8.880062 8.148472 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552225 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380813 8.594377 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872479 38 H 11.524376 9.870847 8.192018 7.386674 8.451990 39 H 13.684383 12.143336 10.262609 9.484602 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081145 6.733443 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050940 10.091721 10.432528 9.805123 8.779326 27 C 10.277079 11.255682 11.504886 10.834538 9.862496 28 C 10.513568 11.392124 11.470913 10.709932 9.815245 29 C 9.562308 10.378019 10.343709 9.514395 8.658689 30 C 8.234577 9.107469 9.142513 8.330756 7.408471 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579321 9.256436 8.854198 7.743558 38 H 9.098343 10.206128 10.684447 10.143431 9.078609 39 H 11.160907 12.163138 12.472105 11.843011 10.861083 40 H 9.972174 10.691159 10.516773 9.626182 8.858103 41 H 7.563342 8.369361 8.292363 7.409973 6.523690 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034329 13.027059 11.697844 33 H 9.559092 10.911661 11.471527 10.771612 9.400148 34 H 9.041992 10.324278 10.700811 9.861377 8.512463 35 H 11.271549 12.297738 12.209851 11.065957 9.919754 36 H 6.275000 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342159 9.491169 9.599411 8.570650 7.283324 43 H 7.720249 8.969588 9.325621 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418125 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267144 7.078665 10.179996 38 H 4.588495 12.564336 9.291076 8.960889 11.552670 39 H 2.677953 14.697656 11.630437 11.140935 13.266514 40 H 2.681273 13.366633 11.397674 10.371531 11.180630 41 H 4.606704 10.950698 8.969350 7.953772 9.056029 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805170 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518649 10.425845 8.902723 43 H 3.318123 6.060722 7.688008 9.794579 9.031571 41 42 43 41 H 0.000000 42 H 6.540125 0.000000 43 H 6.661172 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282936764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2906 2759. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2574 1779. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000181 -0.000000052 -0.000000155 2 9 -0.000000494 0.000000207 0.000000235 3 9 -0.000000275 0.000000164 0.000000090 4 8 -0.000000117 0.000000133 -0.000000138 5 1 -0.000000107 0.000000070 -0.000000059 6 7 -0.000000465 0.000000397 -0.000000393 7 7 -0.000000427 0.000000309 -0.000000219 8 7 -0.000000330 0.000000295 -0.000000235 9 7 0.000000180 -0.000000093 -0.000000006 10 7 0.000000769 -0.000000573 0.000000293 11 6 -0.000000462 0.000000425 -0.000000293 12 6 -0.000000255 0.000000350 -0.000000331 13 6 -0.000000200 0.000000205 -0.000000209 14 6 -0.000000144 0.000000150 -0.000000052 15 6 -0.000000310 0.000000138 0.000000017 16 6 -0.000000333 0.000000179 0.000000093 17 6 -0.000000427 0.000000218 0.000000189 18 6 -0.000000492 0.000000197 0.000000293 19 6 -0.000000475 0.000000087 0.000000188 20 6 -0.000000380 0.000000136 0.000000079 21 6 -0.000000042 0.000000006 -0.000000022 22 6 0.000000088 0.000000001 -0.000000040 23 6 0.000000301 -0.000000191 -0.000000064 24 6 0.000000274 -0.000000131 -0.000000000 25 6 0.000000405 -0.000000252 0.000000085 26 6 0.000000520 -0.000000337 0.000000064 27 6 0.000000628 -0.000000356 0.000000114 28 6 0.000000584 -0.000000410 0.000000210 29 6 0.000000438 -0.000000382 0.000000247 30 6 0.000000354 -0.000000252 0.000000157 31 6 0.000000704 -0.000000528 0.000000182 32 1 -0.000000600 0.000000473 -0.000000291 33 1 -0.000000216 0.000000282 -0.000000373 34 1 -0.000000296 0.000000172 0.000000024 35 1 -0.000000570 0.000000176 0.000000371 36 1 -0.000000078 0.000000021 0.000000034 37 1 0.000000391 -0.000000222 -0.000000078 38 1 0.000000574 -0.000000335 -0.000000040 39 1 0.000000734 -0.000000459 0.000000064 40 1 0.000000427 -0.000000376 0.000000274 41 1 0.000000254 -0.000000228 0.000000168 42 1 -0.000000211 0.000000202 -0.000000170 43 1 -0.000000103 0.000000184 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000307 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 0.000000016 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 18 19 21 113 DE= 1.77D-11 DEPred=-5.42D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00362 0.00494 0.00578 0.00959 Eigenvalues --- 0.01215 0.01470 0.01473 0.01614 0.01738 Eigenvalues --- 0.01775 0.01831 0.01947 0.01982 0.02012 Eigenvalues --- 0.02019 0.02046 0.02084 0.02089 0.02121 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02306 0.02355 0.02420 0.02434 Eigenvalues --- 0.02520 0.03643 0.04611 0.04906 0.05487 Eigenvalues --- 0.06042 0.06279 0.06350 0.07273 0.07649 Eigenvalues --- 0.07961 0.08056 0.09522 0.12842 0.13262 Eigenvalues --- 0.15338 0.15642 0.15726 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16064 0.16126 Eigenvalues --- 0.16376 0.17341 0.19308 0.20079 0.21971 Eigenvalues --- 0.22799 0.22875 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24391 0.24662 0.24763 0.24955 Eigenvalues --- 0.24988 0.25077 0.25504 0.25769 0.25846 Eigenvalues --- 0.26423 0.27829 0.31284 0.32847 0.34120 Eigenvalues --- 0.34141 0.34604 0.34985 0.35069 0.35310 Eigenvalues --- 0.35382 0.35391 0.35492 0.35582 0.35738 Eigenvalues --- 0.35914 0.36006 0.36359 0.36995 0.38683 Eigenvalues --- 0.39321 0.39547 0.40674 0.41443 0.41937 Eigenvalues --- 0.42814 0.43169 0.44264 0.44466 0.45121 Eigenvalues --- 0.45326 0.45976 0.46123 0.46422 0.48362 Eigenvalues --- 0.48513 0.49642 0.50691 0.50878 0.51141 Eigenvalues --- 0.52222 0.53147 0.53188 0.54545 0.55017 Eigenvalues --- 0.59029 0.65287 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.09063668D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.98838370D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 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0.00005 0.07005 D82 -3.07188 0.00000 0.00000 0.00005 0.00005 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.836577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322856 7.730768 2 9 0 -0.341226 7.440030 1.383426 3 9 0 2.915628 10.185426 4.810315 4 8 0 2.685848 5.923681 5.016325 5 1 0 1.734675 5.741375 4.992846 6 7 0 5.232845 6.059818 1.634855 7 7 0 4.966883 8.136985 2.516462 8 7 0 4.760959 7.180737 3.466589 9 7 0 1.865838 7.708023 8.759968 10 7 0 -0.068936 9.176324 15.990336 11 6 0 5.244873 7.411617 1.444666 12 6 0 4.921522 5.954213 2.915366 13 6 0 4.395557 7.545130 4.819536 14 6 0 2.882905 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089763 16 6 0 1.184002 7.418092 3.178640 17 6 0 0.434397 8.130216 2.248607 18 6 0 0.408397 9.530912 2.237429 19 6 0 1.238093 10.186560 3.120790 20 6 0 2.025781 9.511054 4.009956 21 6 0 2.528752 7.836983 6.469165 22 6 0 2.184880 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079020 6.425114 12.174350 27 6 0 0.735777 6.900972 13.432925 28 6 0 0.573059 8.281288 13.638891 29 6 0 0.760010 9.173032 12.568954 30 6 0 1.102801 8.687297 11.314403 31 6 0 0.218823 8.776014 14.936417 32 1 0 5.470384 7.872757 0.493105 33 1 0 4.800211 5.041080 3.478766 34 1 0 1.170409 6.336598 3.133236 35 1 0 -0.299854 10.041806 1.588195 36 1 0 2.529007 8.913008 6.599092 37 1 0 1.589665 4.602992 9.983520 38 1 0 1.205190 5.356374 12.040311 39 1 0 0.594344 6.212622 14.258599 40 1 0 0.635029 10.238375 12.727911 41 1 0 1.248041 9.369632 10.485568 42 1 0 4.649540 8.594078 4.953665 43 1 0 4.966914 6.935394 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149369 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858603 5.747909 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696690 4.043655 4.724255 8 N 5.320801 5.517164 3.773461 2.878882 3.682339 9 N 2.616332 7.704306 4.779053 4.227428 4.251601 10 N 9.386941 14.712263 11.615455 11.772741 11.661761 11 C 7.299919 5.586507 4.944389 4.638892 5.263153 12 C 5.578368 5.678997 5.051495 3.068094 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592292 3.634559 2.379898 2.479230 2.552448 16 C 5.108645 2.355758 3.649524 2.804620 2.531001 17 C 6.400984 1.351476 4.116156 4.195008 3.863695 18 C 7.142342 2.379716 3.651621 5.091283 4.869490 19 C 6.766784 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853127 2.901145 2.407519 2.683589 22 C 1.793473 6.718127 4.214786 2.887321 2.979354 23 C 1.705932 8.486943 6.657553 4.479448 4.388276 24 C 2.575773 8.617749 6.112432 4.933777 4.880474 25 C 4.013219 9.846911 7.108284 6.396277 6.319815 26 C 4.708112 10.931203 8.470070 7.353274 7.243713 27 C 6.089552 12.109540 9.480970 8.694655 8.577726 28 C 6.799367 12.318281 9.330441 9.185359 9.085956 29 C 6.343519 11.372426 8.115918 8.444486 8.373987 30 C 5.031517 10.112626 6.916205 7.057577 7.002842 31 C 8.226834 13.630190 10.573417 10.612739 10.506257 32 H 8.350511 5.895315 5.523904 5.657920 6.224627 33 H 5.003926 6.048122 5.638170 2.759276 3.490037 34 H 4.814409 2.562116 4.546632 2.452159 2.032447 35 H 8.132362 2.610149 4.554339 6.133958 5.850185 36 H 3.780697 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259522 7.725529 5.255365 5.120915 38 H 4.417921 10.968237 8.861049 7.200733 7.077806 39 H 6.775662 12.967340 10.509121 9.480375 9.347546 40 H 7.177182 11.725236 8.239676 9.071438 9.014624 41 H 4.982830 9.439181 5.971170 6.622272 6.600838 42 H 4.952355 6.243892 2.357836 3.315273 4.078711 43 H 3.905424 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689533 12.123732 16 C 4.541069 3.907105 3.596370 5.630291 12.992336 17 C 5.261971 4.540398 4.593923 6.680201 13.790678 18 C 5.973850 4.775006 5.096956 6.927523 13.765756 19 C 5.932625 4.297655 4.643827 6.191731 12.975135 20 C 5.276116 3.573328 3.634120 5.083219 12.166733 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870825 1.342919 8.929898 23 C 8.508018 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074823 7.030636 1.348711 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334401 10.550866 9.484342 3.731346 4.842387 27 C 12.654075 11.772813 10.752126 4.874925 3.516411 28 C 13.066959 11.959720 11.055562 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840131 4.845252 31 C 14.472377 13.311939 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833056 13.225167 35 H 6.816829 5.677018 6.109493 7.846725 14.429970 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224712 8.924778 7.692351 3.348816 7.729694 38 H 11.179909 10.610647 9.459414 4.089910 5.640755 39 H 13.449832 12.676752 11.608851 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255177 8.880082 8.148493 2.473928 5.663414 42 H 4.216304 2.499920 2.054591 4.798128 12.017118 43 H 3.995449 3.238785 2.082301 4.548015 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154025 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879307 7.212596 5.659004 4.772694 5.908838 24 C 9.078187 7.636931 5.700296 4.821926 5.817310 25 C 10.441166 9.063230 7.018710 6.190330 7.090913 26 C 11.552213 10.035703 8.145376 7.335101 8.309320 27 C 12.818387 11.359395 9.380800 8.594375 9.504707 28 C 13.087447 11.803321 9.640251 8.875935 9.654965 29 C 12.122969 10.994123 8.713252 7.960499 8.632859 30 C 10.779416 9.622691 7.370894 6.585093 7.301242 31 C 14.462023 13.213009 11.014149 10.272194 11.010005 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762586 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703657 7.930061 6.572362 5.720983 6.872482 38 H 11.524355 9.870823 8.191990 7.386669 8.452003 39 H 13.684367 12.143318 10.262589 9.484599 10.438864 40 H 12.512108 11.533174 9.161743 8.448417 8.997721 41 H 10.077024 9.081162 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579299 4.720744 5.027215 4.289280 3.017151 22 C 4.543452 5.721702 6.145325 5.514918 4.320934 23 C 6.514692 7.713449 8.313159 7.841738 6.714589 24 C 6.613584 7.707745 8.078416 7.443883 6.350735 25 C 7.919947 8.925716 9.174702 8.480116 7.460700 26 C 9.050957 10.091744 10.432551 9.805138 8.779334 27 C 10.277095 11.255703 11.504907 10.834553 9.862503 28 C 10.513572 11.392129 11.470920 10.709938 9.815248 29 C 9.562300 10.378009 10.343700 9.514390 8.658688 30 C 8.234568 9.107456 9.142501 8.330749 7.408468 31 C 11.875220 12.706064 12.722818 11.943098 11.099231 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375347 8.579326 9.256442 8.854202 7.743561 38 H 9.098370 10.206165 10.684482 10.143453 9.078619 39 H 11.160930 12.163169 12.472135 11.843031 10.861093 40 H 9.972158 10.691136 10.516752 9.626170 8.858099 41 H 7.563320 8.369331 8.292335 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654011 7.250959 8.699096 34 H 3.901881 4.645475 6.324652 6.650972 8.023774 35 H 6.056907 7.134465 9.251463 8.982978 10.017464 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136945 5.939008 7.130772 43 H 2.765979 3.475560 5.226285 5.387278 6.700585 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563090 13.813031 14.034328 13.027068 11.697852 33 H 9.559079 10.911650 11.471525 10.771619 9.400156 34 H 9.042009 10.324293 10.700814 9.861368 8.512453 35 H 11.271576 12.297764 12.209859 11.065946 9.919740 36 H 6.274997 7.346103 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491153 9.599410 8.570663 7.283339 43 H 7.720225 8.969568 9.325618 8.504998 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090135 5.274454 3.869525 0.000000 35 H 13.418133 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761939 7.267142 7.078669 10.180003 38 H 4.588496 12.564316 9.291052 8.960917 11.552712 39 H 2.677953 14.697641 11.630419 11.140958 13.266551 40 H 2.681273 13.366648 11.397688 10.371513 11.180604 41 H 4.606704 10.950715 8.969367 7.953749 9.055995 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701584 5.142284 2.792780 4.526395 7.271864 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112738 8.518616 10.425821 8.902747 43 H 3.318124 6.060718 7.687966 9.794549 9.031597 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282130541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2326 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000155 -0.000000039 -0.000000108 2 9 -0.000000495 0.000000196 0.000000224 3 9 -0.000000254 0.000000171 0.000000106 4 8 -0.000000098 0.000000130 -0.000000143 5 1 -0.000000105 0.000000088 -0.000000058 6 7 -0.000000413 0.000000411 -0.000000356 7 7 -0.000000408 0.000000364 -0.000000221 8 7 -0.000000297 0.000000295 -0.000000303 9 7 0.000000152 -0.000000090 0.000000051 10 7 0.000000773 -0.000000575 0.000000286 11 6 -0.000000518 0.000000402 -0.000000284 12 6 -0.000000301 0.000000305 -0.000000332 13 6 -0.000000212 0.000000195 -0.000000213 14 6 -0.000000135 0.000000128 -0.000000113 15 6 -0.000000263 0.000000076 0.000000070 16 6 -0.000000338 0.000000154 0.000000070 17 6 -0.000000448 0.000000207 0.000000197 18 6 -0.000000505 0.000000182 0.000000267 19 6 -0.000000494 0.000000174 0.000000178 20 6 -0.000000362 0.000000149 0.000000105 21 6 -0.000000051 0.000000058 -0.000000055 22 6 0.000000065 -0.000000083 0.000000010 23 6 0.000000317 -0.000000138 -0.000000074 24 6 0.000000305 -0.000000219 0.000000024 25 6 0.000000385 -0.000000272 0.000000058 26 6 0.000000529 -0.000000335 0.000000024 27 6 0.000000617 -0.000000440 0.000000076 28 6 0.000000588 -0.000000430 0.000000184 29 6 0.000000475 -0.000000336 0.000000201 30 6 0.000000375 -0.000000281 0.000000142 31 6 0.000000677 -0.000000488 0.000000288 32 1 -0.000000601 0.000000473 -0.000000283 33 1 -0.000000212 0.000000286 -0.000000380 34 1 -0.000000299 0.000000165 0.000000026 35 1 -0.000000575 0.000000177 0.000000370 36 1 -0.000000083 0.000000052 0.000000046 37 1 0.000000407 -0.000000160 -0.000000128 38 1 0.000000543 -0.000000294 -0.000000031 39 1 0.000000720 -0.000000456 0.000000072 40 1 0.000000435 -0.000000360 0.000000285 41 1 0.000000267 -0.000000224 0.000000180 42 1 -0.000000220 0.000000201 -0.000000178 43 1 -0.000000098 0.000000181 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 0.000000017 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 18 19 21 114 DE= -3.64D-12 DEPred=-3.84D-12 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00073 0.00384 0.00485 0.00570 0.00960 Eigenvalues --- 0.01216 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01832 0.01947 0.01983 0.02012 Eigenvalues --- 0.02019 0.02044 0.02083 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02301 0.02354 0.02420 0.02434 Eigenvalues --- 0.02516 0.03643 0.04612 0.04904 0.05462 Eigenvalues --- 0.05821 0.06278 0.06335 0.07181 0.07630 Eigenvalues --- 0.07961 0.08040 0.09515 0.12841 0.13270 Eigenvalues --- 0.15348 0.15633 0.15729 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16127 Eigenvalues --- 0.16379 0.17341 0.19279 0.20084 0.21972 Eigenvalues --- 0.22791 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23934 0.24391 0.24663 0.24770 0.24956 Eigenvalues --- 0.24990 0.25073 0.25505 0.25770 0.25848 Eigenvalues --- 0.26425 0.27841 0.31292 0.32856 0.34116 Eigenvalues --- 0.34146 0.34612 0.34986 0.35069 0.35310 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35739 Eigenvalues --- 0.35917 0.36008 0.36368 0.36999 0.38682 Eigenvalues --- 0.39325 0.39550 0.40675 0.41444 0.41937 Eigenvalues --- 0.42820 0.43163 0.44265 0.44483 0.45121 Eigenvalues --- 0.45318 0.45975 0.46125 0.46423 0.48364 Eigenvalues --- 0.48511 0.49651 0.50699 0.50882 0.51147 Eigenvalues --- 0.52228 0.53160 0.53192 0.54536 0.55017 Eigenvalues --- 0.59030 0.65289 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.79865628D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31696749D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00001 -0.00001 -1.91767 D48 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00001 -0.00001 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00008 -0.00008 -3.08223 D80 0.05914 -0.00000 0.00000 -0.00008 -0.00008 0.05907 D81 0.07005 -0.00000 0.00000 -0.00008 -0.00008 0.06997 D82 -3.07183 -0.00000 0.00000 -0.00008 -0.00008 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.094511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322856 7.730772 2 9 0 -0.341231 7.439988 1.383436 3 9 0 2.915602 10.185427 4.810310 4 8 0 2.685870 5.923681 5.016330 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232855 6.059840 1.634851 7 7 0 4.966873 8.137006 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865841 7.708021 8.759968 10 7 0 -0.068936 9.176331 15.990333 11 6 0 5.244868 7.411640 1.444660 12 6 0 4.921537 5.954234 2.915364 13 6 0 4.395561 7.545149 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178646 17 6 0 0.434386 8.130185 2.248614 18 6 0 0.408370 9.530881 2.237434 19 6 0 1.238061 10.186539 3.120791 20 6 0 2.025760 9.511044 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078929 6.425108 12.174329 27 6 0 0.735686 6.900968 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760099 9.173041 12.568973 30 6 0 1.102890 8.687304 11.314422 31 6 0 0.218823 8.776020 14.936415 32 1 0 5.470371 7.872780 0.493097 33 1 0 4.800238 5.041101 3.478765 34 1 0 1.170422 6.336577 3.133243 35 1 0 -0.299890 10.041765 1.588202 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589695 4.602990 9.983525 38 1 0 1.205020 5.356360 12.040274 39 1 0 0.594180 6.212613 14.258561 40 1 0 0.635187 10.238389 12.727944 41 1 0 1.248198 9.369643 10.485603 42 1 0 4.649532 8.594099 4.953659 43 1 0 4.966926 6.935419 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149360 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747909 5.698567 4.235572 4.859495 7 N 6.549112 5.472252 3.696689 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712256 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638892 5.263152 12 C 5.578373 5.678997 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863692 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396277 6.319814 26 C 4.708113 10.931157 8.470074 7.353274 7.243698 27 C 6.089554 12.109498 9.480972 8.694654 8.577714 28 C 6.799368 12.318272 9.330437 9.185359 9.085956 29 C 6.343520 11.372450 8.115909 8.444487 8.374000 30 C 5.031518 10.112653 6.916197 7.057578 7.002857 31 C 8.226835 13.630182 10.573413 10.612740 10.506259 32 H 8.350515 5.895315 5.523903 5.657921 6.224625 33 H 5.003932 6.048121 5.638170 2.759276 3.490036 34 H 4.814403 2.562115 4.546632 2.452159 2.032444 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417923 10.968163 8.861059 7.200733 7.077779 39 H 6.775663 12.967277 10.509125 9.480374 9.347526 40 H 7.177183 11.725285 8.239662 9.071439 9.014645 41 H 4.982831 9.439242 5.971156 6.622274 6.600865 42 H 4.952360 6.243892 2.357835 3.315272 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990847 4.689530 12.123728 16 C 4.541069 3.907106 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593923 6.680196 13.790671 18 C 5.973851 4.775007 5.096956 6.927517 13.765746 19 C 5.932625 4.297656 4.643828 6.191726 12.975125 20 C 5.276116 3.573328 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334422 10.550886 9.484365 3.731348 4.842387 27 C 12.654093 11.772831 10.752146 4.874927 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946388 10.140492 4.228175 3.520372 30 C 10.846855 9.624832 8.788614 2.840127 4.845253 31 C 14.472379 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703477 5.833053 13.225165 35 H 6.816830 5.677020 6.109494 7.846717 14.429958 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224716 8.924781 7.692355 3.348816 7.729699 38 H 11.179945 10.610685 9.459455 4.089914 5.640754 39 H 13.449859 12.676780 11.608882 5.838484 3.496053 40 H 12.714383 11.289544 10.589803 4.864371 3.502419 41 H 10.255150 8.880048 8.148458 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859536 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879312 7.212602 5.659010 4.772695 5.908834 24 C 9.078191 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552233 10.035726 8.145402 7.335105 8.309306 27 C 12.818404 11.359414 9.380822 8.594378 9.504694 28 C 13.087448 11.803324 9.640253 8.875935 9.654960 29 C 12.122954 10.994110 8.713234 7.960495 8.632864 30 C 10.779402 9.622677 7.370875 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762586 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687924 37 H 9.703660 7.930065 6.572367 5.720983 6.872478 38 H 11.524390 9.870863 8.192036 7.386677 8.451982 39 H 13.684393 12.143348 10.262622 9.484604 10.438845 40 H 12.512081 11.533149 9.161710 8.448410 8.997733 41 H 10.076994 9.081133 6.733427 5.967467 6.559675 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925706 9.174692 8.480108 7.460695 26 C 9.050930 10.091707 10.432514 9.805113 8.779321 27 C 10.277070 11.255669 11.504873 10.834529 9.862490 28 C 10.513566 11.392121 11.470909 10.709929 9.815242 29 C 9.562314 10.378027 10.343716 9.514398 8.658690 30 C 8.234584 9.107478 9.142521 8.330760 7.408472 31 C 11.875215 12.706056 12.722808 11.943089 11.099224 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854196 7.743557 38 H 9.098326 10.206105 10.684425 10.143416 9.078602 39 H 11.160893 12.163118 12.472086 11.842998 10.861076 40 H 9.972186 10.691174 10.516787 9.626190 8.858106 41 H 7.563358 8.369381 8.292382 7.409985 6.523695 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077830 11.421355 33 H 4.681783 5.301905 6.654017 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982967 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475565 5.226295 5.387287 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563108 13.813046 14.034329 13.027053 11.697838 33 H 9.559103 10.911670 11.471529 10.771607 9.400143 34 H 9.041982 10.324269 10.700811 9.861384 8.512471 35 H 11.271532 12.297722 12.209846 11.065965 9.919763 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491179 9.599412 8.570640 7.283314 43 H 7.720265 8.969602 9.325623 8.504974 7.178280 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090132 5.274453 3.869523 0.000000 35 H 13.418120 6.260964 7.388652 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527234 5.863935 37 H 6.620014 10.761942 7.267147 7.078663 10.179992 38 H 4.588495 12.564349 9.291093 8.960872 11.552643 39 H 2.677953 14.697666 11.630450 11.140921 13.266490 40 H 2.681273 13.366622 11.397665 10.371543 11.180648 41 H 4.606704 10.950686 8.969339 7.953788 9.056051 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518669 10.425860 8.902706 43 H 3.318123 6.060725 7.688036 9.794599 9.031553 41 42 43 41 H 0.000000 42 H 6.540103 0.000000 43 H 6.661149 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283155419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000069 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3234 1123. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2521 1723. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000187 -0.000000032 -0.000000150 2 9 -0.000000487 0.000000214 0.000000245 3 9 -0.000000302 0.000000147 0.000000077 4 8 -0.000000133 0.000000129 -0.000000155 5 1 -0.000000097 0.000000078 -0.000000058 6 7 -0.000000529 0.000000382 -0.000000397 7 7 -0.000000408 0.000000326 -0.000000208 8 7 -0.000000377 0.000000281 -0.000000242 9 7 0.000000173 -0.000000105 0.000000004 10 7 0.000000769 -0.000000576 0.000000288 11 6 -0.000000436 0.000000420 -0.000000284 12 6 -0.000000180 0.000000350 -0.000000320 13 6 -0.000000188 0.000000221 -0.000000219 14 6 -0.000000143 0.000000075 0.000000021 15 6 -0.000000312 0.000000209 0.000000011 16 6 -0.000000373 0.000000172 0.000000058 17 6 -0.000000438 0.000000143 0.000000177 18 6 -0.000000510 0.000000156 0.000000260 19 6 -0.000000411 0.000000155 0.000000266 20 6 -0.000000347 0.000000146 0.000000080 21 6 -0.000000050 0.000000005 0.000000005 22 6 0.000000096 -0.000000001 -0.000000072 23 6 0.000000298 -0.000000164 -0.000000069 24 6 0.000000280 -0.000000136 -0.000000015 25 6 0.000000410 -0.000000253 0.000000089 26 6 0.000000517 -0.000000317 0.000000072 27 6 0.000000638 -0.000000344 0.000000107 28 6 0.000000594 -0.000000419 0.000000180 29 6 0.000000432 -0.000000397 0.000000244 30 6 0.000000342 -0.000000256 0.000000176 31 6 0.000000702 -0.000000527 0.000000182 32 1 -0.000000602 0.000000477 -0.000000296 33 1 -0.000000215 0.000000287 -0.000000376 34 1 -0.000000290 0.000000162 0.000000030 35 1 -0.000000596 0.000000200 0.000000349 36 1 -0.000000072 0.000000017 0.000000028 37 1 0.000000387 -0.000000220 -0.000000076 38 1 0.000000584 -0.000000338 -0.000000041 39 1 0.000000738 -0.000000453 0.000000063 40 1 0.000000422 -0.000000383 0.000000274 41 1 0.000000247 -0.000000230 0.000000170 42 1 -0.000000206 0.000000214 -0.000000167 43 1 -0.000000113 0.000000185 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000307 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 0.000000022 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 18 19 21 115 DE= -6.37D-12 DEPred=-1.09D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00367 0.00496 0.00578 0.00960 Eigenvalues --- 0.01215 0.01470 0.01473 0.01613 0.01738 Eigenvalues --- 0.01775 0.01833 0.01947 0.01982 0.02012 Eigenvalues --- 0.02019 0.02046 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02168 0.02220 Eigenvalues --- 0.02248 0.02308 0.02358 0.02420 0.02434 Eigenvalues --- 0.02520 0.03644 0.04613 0.04907 0.05490 Eigenvalues --- 0.06096 0.06279 0.06362 0.07318 0.07652 Eigenvalues --- 0.07961 0.08064 0.09526 0.12842 0.13261 Eigenvalues --- 0.15338 0.15642 0.15728 0.15973 0.15983 Eigenvalues --- 0.16002 0.16004 0.16012 0.16065 0.16126 Eigenvalues --- 0.16375 0.17342 0.19314 0.20066 0.21973 Eigenvalues --- 0.22806 0.22876 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24391 0.24663 0.24764 0.24955 Eigenvalues --- 0.24989 0.25080 0.25502 0.25770 0.25847 Eigenvalues --- 0.26421 0.27834 0.31290 0.32848 0.34113 Eigenvalues --- 0.34138 0.34606 0.34985 0.35069 0.35310 Eigenvalues --- 0.35383 0.35391 0.35492 0.35582 0.35738 Eigenvalues --- 0.35915 0.36007 0.36359 0.36994 0.38677 Eigenvalues --- 0.39323 0.39557 0.40674 0.41439 0.41937 Eigenvalues --- 0.42813 0.43161 0.44263 0.44468 0.45121 Eigenvalues --- 0.45326 0.45978 0.46124 0.46426 0.48363 Eigenvalues --- 0.48518 0.49639 0.50695 0.50879 0.51142 Eigenvalues --- 0.52223 0.53152 0.53190 0.54550 0.55017 Eigenvalues --- 0.59031 0.65299 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.03440217D-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: 0.45888 0.54112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 -0.00000 0.00000 -0.00000 2.78986 R36 2.65538 0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65624 0.00000 -0.00000 0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 -0.00000 0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 -0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 -0.00000 0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 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D58 0.06700 -0.00000 -0.00000 0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 -0.00000 0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 -0.00000 0.00000 -0.00000 0.08942 D65 0.08572 0.00000 -0.00000 0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 -0.00000 0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 0.00000 -0.03697 D71 0.06675 0.00000 -0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 -0.00000 0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 -0.00000 0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 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-0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.097458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059828 1.634853 7 7 0 4.966877 8.136994 2.516459 8 7 0 4.760961 7.180746 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411627 1.444662 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237433 19 6 0 1.238079 10.186550 3.120791 20 6 0 2.025771 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078978 6.425111 12.174340 27 6 0 0.735735 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760050 9.173036 12.568963 30 6 0 1.102842 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493100 33 1 0 4.800225 5.041090 3.478766 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299871 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602991 9.983522 38 1 0 1.205112 5.356368 12.040294 39 1 0 0.594268 6.212618 14.258581 40 1 0 0.635101 10.238381 12.727926 41 1 0 1.248113 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931180 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226835 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417922 10.968201 8.861054 7.200733 7.077793 39 H 6.775663 12.967310 10.509123 9.480374 9.347536 40 H 7.177183 11.725257 8.239670 9.071439 9.014634 41 H 4.982830 9.439208 5.971163 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348712 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484353 3.731347 4.842387 27 C 12.654083 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179925 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676766 11.608866 5.838483 3.496052 40 H 12.714396 11.289561 10.589819 4.864373 3.502419 41 H 10.255165 8.880066 8.148477 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145388 7.335103 8.309313 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192012 7.386673 8.451993 39 H 13.684379 12.143332 10.262605 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077010 9.081149 6.733449 5.967471 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050943 10.091725 10.432533 9.805125 8.779327 27 C 10.277082 11.255686 11.504890 10.834541 9.862497 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514392 8.658688 30 C 8.234574 9.107465 9.142509 8.330753 7.408469 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206136 10.684454 10.143435 9.078611 39 H 11.160912 12.163144 12.472111 11.843015 10.861085 40 H 9.972170 10.691152 10.516767 9.626178 8.858102 41 H 7.563336 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982971 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563099 13.813038 14.034329 13.027061 11.697846 33 H 9.559090 10.911659 11.471527 10.771614 9.400150 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271554 12.297742 12.209851 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342155 9.491166 9.599411 8.570653 7.283328 43 H 7.720244 8.969584 9.325621 8.504988 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078666 10.179996 38 H 4.588495 12.564331 9.291071 8.960895 11.552679 39 H 2.677953 14.697653 11.630433 11.140940 13.266521 40 H 2.681273 13.366637 11.397678 10.371526 11.180622 41 H 4.606704 10.950702 8.969355 7.953766 9.056019 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425840 8.902729 43 H 3.318123 6.060722 7.687999 9.794573 9.031578 41 42 43 41 H 0.000000 42 H 6.540132 0.000000 43 H 6.661180 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282718827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000037 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2914 543. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000159 -0.000000053 -0.000000098 2 9 -0.000000529 0.000000170 0.000000190 3 9 -0.000000291 0.000000145 0.000000073 4 8 -0.000000098 0.000000129 -0.000000136 5 1 -0.000000113 0.000000079 -0.000000060 6 7 -0.000000424 0.000000422 -0.000000366 7 7 -0.000000425 0.000000347 -0.000000230 8 7 -0.000000303 0.000000299 -0.000000245 9 7 0.000000157 -0.000000117 0.000000065 10 7 0.000000769 -0.000000570 0.000000297 11 6 -0.000000492 0.000000391 -0.000000295 12 6 -0.000000294 0.000000317 -0.000000357 13 6 -0.000000206 0.000000208 -0.000000202 14 6 -0.000000153 0.000000143 -0.000000112 15 6 -0.000000275 0.000000154 0.000000049 16 6 -0.000000294 0.000000149 0.000000133 17 6 -0.000000450 0.000000199 0.000000184 18 6 -0.000000504 0.000000223 0.000000267 19 6 -0.000000445 0.000000163 0.000000228 20 6 -0.000000357 0.000000116 0.000000104 21 6 -0.000000043 0.000000038 -0.000000039 22 6 0.000000076 -0.000000043 -0.000000010 23 6 0.000000308 -0.000000124 -0.000000064 24 6 0.000000293 -0.000000200 -0.000000008 25 6 0.000000395 -0.000000264 0.000000067 26 6 0.000000532 -0.000000322 -0.000000000 27 6 0.000000624 -0.000000438 0.000000085 28 6 0.000000586 -0.000000416 0.000000195 29 6 0.000000467 -0.000000339 0.000000191 30 6 0.000000373 -0.000000302 0.000000141 31 6 0.000000683 -0.000000500 0.000000259 32 1 -0.000000601 0.000000474 -0.000000283 33 1 -0.000000214 0.000000284 -0.000000374 34 1 -0.000000300 0.000000158 0.000000019 35 1 -0.000000586 0.000000183 0.000000356 36 1 -0.000000081 0.000000035 0.000000040 37 1 0.000000404 -0.000000163 -0.000000125 38 1 0.000000551 -0.000000301 -0.000000028 39 1 0.000000721 -0.000000458 0.000000078 40 1 0.000000432 -0.000000363 0.000000288 41 1 0.000000261 -0.000000228 0.000000187 42 1 -0.000000219 0.000000198 -0.000000174 43 1 -0.000000095 0.000000180 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 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 18 19 21 116 DE= 1.05D-11 DEPred=-1.10D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00074 0.00388 0.00485 0.00574 0.00961 Eigenvalues --- 0.01216 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01774 0.01833 0.01948 0.01984 0.02013 Eigenvalues --- 0.02019 0.02044 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02301 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03642 0.04613 0.04903 0.05473 Eigenvalues --- 0.05897 0.06278 0.06337 0.07222 0.07628 Eigenvalues --- 0.07961 0.08046 0.09520 0.12841 0.13260 Eigenvalues --- 0.15350 0.15633 0.15727 0.15973 0.15985 Eigenvalues --- 0.16002 0.16004 0.16012 0.16063 0.16127 Eigenvalues --- 0.16381 0.17336 0.19280 0.20070 0.21973 Eigenvalues --- 0.22802 0.22874 0.23025 0.23588 0.23753 Eigenvalues --- 0.23936 0.24391 0.24663 0.24776 0.24958 Eigenvalues --- 0.24990 0.25072 0.25506 0.25770 0.25848 Eigenvalues --- 0.26430 0.27837 0.31290 0.32861 0.34110 Eigenvalues --- 0.34152 0.34618 0.34986 0.35069 0.35310 Eigenvalues --- 0.35382 0.35392 0.35492 0.35582 0.35739 Eigenvalues --- 0.35920 0.36012 0.36380 0.37001 0.38676 Eigenvalues --- 0.39326 0.39551 0.40673 0.41448 0.41937 Eigenvalues --- 0.42814 0.43179 0.44263 0.44497 0.45121 Eigenvalues --- 0.45323 0.45972 0.46123 0.46427 0.48364 Eigenvalues --- 0.48514 0.49647 0.50702 0.50882 0.51138 Eigenvalues --- 0.52235 0.53154 0.53192 0.54531 0.55017 Eigenvalues --- 0.59034 0.65284 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.07076114D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41773120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 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-3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08219 -0.00000 0.00000 -0.00004 -0.00004 -3.08223 D80 0.05911 -0.00000 0.00000 -0.00004 -0.00004 0.05907 D81 0.07002 -0.00000 0.00000 -0.00004 -0.00004 0.06997 D82 -3.07187 -0.00000 0.00000 -0.00004 -0.00004 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.754227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322856 7.730772 2 9 0 -0.341232 7.439990 1.383437 3 9 0 2.915604 10.185427 4.810310 4 8 0 2.685870 5.923680 5.016329 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232855 6.059839 1.634851 7 7 0 4.966873 8.137005 2.516456 8 7 0 4.760963 7.180756 3.466585 9 7 0 1.865841 7.708021 8.759968 10 7 0 -0.068937 9.176331 15.990333 11 6 0 5.244868 7.411639 1.444660 12 6 0 4.921537 5.954233 2.915364 13 6 0 4.395561 7.545148 4.819532 14 6 0 2.882912 7.327505 5.122018 15 6 0 1.989003 8.115127 4.089766 16 6 0 1.184002 7.418072 3.178646 17 6 0 0.434386 8.130187 2.248614 18 6 0 0.408371 9.530883 2.237435 19 6 0 1.238063 10.186540 3.120792 20 6 0 2.025761 9.511045 4.009956 21 6 0 2.528757 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078933 6.425108 12.174330 27 6 0 0.735689 6.900968 13.432904 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760095 9.173041 12.568972 30 6 0 1.102886 8.687304 11.314421 31 6 0 0.218822 8.776020 14.936414 32 1 0 5.470371 7.872779 0.493097 33 1 0 4.800238 5.041100 3.478765 34 1 0 1.170421 6.336578 3.133243 35 1 0 -0.299889 10.041767 1.588203 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589693 4.602990 9.983525 38 1 0 1.205028 5.356361 12.040275 39 1 0 0.594187 6.212614 14.258562 40 1 0 0.635180 10.238389 12.727943 41 1 0 1.248191 9.369643 10.485601 42 1 0 4.649533 8.594098 4.953659 43 1 0 4.966926 6.935418 5.524099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858608 5.747910 5.698567 4.235572 4.859495 7 N 6.549112 5.472252 3.696688 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704299 4.779052 4.227428 4.251601 10 N 9.386943 14.712255 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944388 4.638891 5.263152 12 C 5.578373 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880472 25 C 4.013219 9.846900 7.108282 6.396278 6.319814 26 C 4.708113 10.931159 8.470074 7.353274 7.243698 27 C 6.089554 12.109499 9.480972 8.694655 8.577715 28 C 6.799368 12.318272 9.330437 9.185359 9.085956 29 C 6.343520 11.372448 8.115909 8.444487 8.373999 30 C 5.031518 10.112651 6.916197 7.057578 7.002856 31 C 8.226835 13.630181 10.573413 10.612740 10.506258 32 H 8.350515 5.895315 5.523903 5.657920 6.224625 33 H 5.003933 6.048123 5.638170 2.759276 3.490037 34 H 4.814403 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417922 10.968165 8.861058 7.200733 7.077780 39 H 6.775663 12.967279 10.509125 9.480374 9.347526 40 H 7.177183 11.725282 8.239663 9.071439 9.014644 41 H 4.982831 9.439239 5.971156 6.622274 6.600864 42 H 4.952360 6.243892 2.357835 3.315272 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689530 12.123728 16 C 4.541069 3.907106 3.596370 5.630287 12.992330 17 C 5.261972 4.540398 4.593924 6.680196 13.790670 18 C 5.973851 4.775007 5.096957 6.927516 13.765745 19 C 5.932626 4.297655 4.643828 6.191726 12.975125 20 C 5.276116 3.573327 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780675 5.884904 4.870828 1.342919 8.929898 23 C 8.508024 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334421 10.550886 9.484364 3.731348 4.842387 27 C 12.654092 11.772830 10.752145 4.874926 3.516411 28 C 13.066961 11.959721 11.055564 5.079743 2.596641 29 C 12.216898 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624833 8.788614 2.840127 4.845253 31 C 14.472379 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338794 4.246765 3.703478 5.833052 13.225164 35 H 6.816831 5.677020 6.109495 7.846717 14.429957 36 H 6.332067 4.818018 4.218405 2.561478 9.747515 37 H 9.224716 8.924781 7.692356 3.348816 7.729699 38 H 11.179944 10.610683 9.459454 4.089914 5.640754 39 H 13.449858 12.676779 11.608881 5.838484 3.496053 40 H 12.714384 11.289545 10.589804 4.864371 3.502419 41 H 10.255151 8.880049 8.148459 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455655 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879312 7.212602 5.659010 4.772695 5.908834 24 C 9.078191 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063235 7.018715 6.190330 7.090909 26 C 11.552232 10.035725 8.145401 7.335105 8.309306 27 C 12.818403 11.359414 9.380821 8.594378 9.504694 28 C 13.087448 11.803324 9.640253 8.875935 9.654960 29 C 12.122955 10.994111 8.713235 7.960495 8.632863 30 C 10.779402 9.622678 7.370876 6.585089 7.301248 31 C 14.462023 13.213012 11.014150 10.272193 11.010000 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919231 2.195637 2.687923 37 H 9.703660 7.930066 6.572367 5.720983 6.872478 38 H 11.524389 9.870862 8.192034 7.386677 8.451983 39 H 13.684392 12.143347 10.262621 9.484603 10.438846 40 H 12.512082 11.533150 9.161712 8.448410 8.997732 41 H 10.076995 9.081134 6.733429 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289279 3.017150 22 C 4.543449 5.721697 6.145320 5.514915 4.320932 23 C 6.514684 7.713439 8.313149 7.841731 6.714585 24 C 6.613577 7.707737 8.078407 7.443876 6.350731 25 C 7.919940 8.925706 9.174692 8.480108 7.460695 26 C 9.050930 10.091707 10.432515 9.805113 8.779321 27 C 10.277071 11.255669 11.504873 10.834529 9.862491 28 C 10.513566 11.392121 11.470909 10.709928 9.815242 29 C 9.562313 10.378025 10.343714 9.514397 8.658689 30 C 8.234583 9.107476 9.142519 8.330759 7.408471 31 C 11.875214 12.706055 12.722808 11.943089 11.099224 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579317 9.256433 8.854195 7.743557 38 H 9.098328 10.206107 10.684427 10.143417 9.078602 39 H 11.160894 12.163120 12.472087 11.842998 10.861076 40 H 9.972184 10.691172 10.516785 9.626188 8.858105 41 H 7.563355 8.369378 8.292379 7.409983 6.523694 42 H 4.067384 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922679 10.077830 11.421354 33 H 4.681783 5.301905 6.654018 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134459 9.251451 8.982966 10.017451 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130777 43 H 2.765979 3.475565 5.226295 5.387288 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563107 13.813045 14.034329 13.027054 11.697838 33 H 9.559102 10.911670 11.471530 10.771608 9.400144 34 H 9.041983 10.324269 10.700810 9.861382 8.512470 35 H 11.271533 12.297722 12.209846 11.065963 9.919761 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342169 9.491177 9.599411 8.570641 7.283315 43 H 7.720263 8.969601 9.325623 8.504976 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418119 6.260964 7.388653 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761942 7.267148 7.078663 10.179992 38 H 4.588495 12.564348 9.291092 8.960873 11.552646 39 H 2.677953 14.697665 11.630449 11.140922 13.266491 40 H 2.681273 13.366623 11.397666 10.371541 11.180644 41 H 4.606704 10.950687 8.969341 7.953785 9.056048 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550268 6.340397 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518667 10.425859 8.902707 43 H 3.318123 6.060726 7.688033 9.794598 9.031555 41 42 43 41 H 0.000000 42 H 6.540106 0.000000 43 H 6.661152 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283088747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3138 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3231 1147. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000176 -0.000000040 -0.000000144 2 9 -0.000000487 0.000000212 0.000000242 3 9 -0.000000324 0.000000126 0.000000054 4 8 -0.000000132 0.000000109 -0.000000146 5 1 -0.000000087 0.000000089 -0.000000059 6 7 -0.000000468 0.000000381 -0.000000361 7 7 -0.000000423 0.000000344 -0.000000215 8 7 -0.000000330 0.000000273 -0.000000261 9 7 0.000000163 -0.000000125 0.000000036 10 7 0.000000767 -0.000000573 0.000000295 11 6 -0.000000469 0.000000428 -0.000000289 12 6 -0.000000257 0.000000330 -0.000000330 13 6 -0.000000169 0.000000213 -0.000000218 14 6 -0.000000155 0.000000078 -0.000000017 15 6 -0.000000299 0.000000213 0.000000017 16 6 -0.000000375 0.000000166 0.000000048 17 6 -0.000000445 0.000000116 0.000000183 18 6 -0.000000520 0.000000147 0.000000245 19 6 -0.000000395 0.000000193 0.000000285 20 6 -0.000000312 0.000000162 0.000000118 21 6 -0.000000052 0.000000026 0.000000014 22 6 0.000000096 -0.000000013 -0.000000069 23 6 0.000000302 -0.000000147 -0.000000069 24 6 0.000000290 -0.000000138 -0.000000012 25 6 0.000000402 -0.000000260 0.000000079 26 6 0.000000522 -0.000000312 0.000000063 27 6 0.000000634 -0.000000366 0.000000099 28 6 0.000000593 -0.000000422 0.000000176 29 6 0.000000442 -0.000000387 0.000000231 30 6 0.000000344 -0.000000266 0.000000179 31 6 0.000000702 -0.000000525 0.000000189 32 1 -0.000000599 0.000000478 -0.000000296 33 1 -0.000000215 0.000000293 -0.000000381 34 1 -0.000000293 0.000000162 0.000000027 35 1 -0.000000602 0.000000205 0.000000340 36 1 -0.000000075 0.000000022 0.000000030 37 1 0.000000392 -0.000000204 -0.000000092 38 1 0.000000575 -0.000000325 -0.000000034 39 1 0.000000737 -0.000000450 0.000000062 40 1 0.000000424 -0.000000383 0.000000276 41 1 0.000000250 -0.000000229 0.000000175 42 1 -0.000000214 0.000000211 -0.000000170 43 1 -0.000000113 0.000000187 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000017 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 21 117 DE= 5.87D-11 DEPred=-2.75D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00071 0.00375 0.00495 0.00579 0.00960 Eigenvalues --- 0.01215 0.01470 0.01473 0.01613 0.01738 Eigenvalues --- 0.01775 0.01833 0.01948 0.01983 0.02012 Eigenvalues --- 0.02019 0.02046 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02307 0.02358 0.02420 0.02434 Eigenvalues --- 0.02520 0.03643 0.04613 0.04907 0.05489 Eigenvalues --- 0.06075 0.06279 0.06352 0.07292 0.07642 Eigenvalues --- 0.07961 0.08060 0.09524 0.12842 0.13263 Eigenvalues --- 0.15342 0.15640 0.15728 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16064 0.16126 Eigenvalues --- 0.16378 0.17338 0.19308 0.20066 0.21973 Eigenvalues --- 0.22805 0.22875 0.23025 0.23588 0.23753 Eigenvalues --- 0.23936 0.24392 0.24663 0.24771 0.24956 Eigenvalues --- 0.24989 0.25082 0.25504 0.25770 0.25847 Eigenvalues --- 0.26428 0.27833 0.31287 0.32854 0.34113 Eigenvalues --- 0.34146 0.34612 0.34985 0.35070 0.35310 Eigenvalues --- 0.35383 0.35391 0.35492 0.35582 0.35739 Eigenvalues --- 0.35918 0.36010 0.36371 0.36998 0.38674 Eigenvalues --- 0.39327 0.39557 0.40678 0.41445 0.41937 Eigenvalues --- 0.42817 0.43181 0.44262 0.44484 0.45121 Eigenvalues --- 0.45331 0.45980 0.46125 0.46438 0.48363 Eigenvalues --- 0.48515 0.49638 0.50694 0.50878 0.51141 Eigenvalues --- 0.52230 0.53151 0.53195 0.54544 0.55017 Eigenvalues --- 0.59033 0.65299 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.43830848D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.08838820D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08223 0.00000 0.00000 0.00007 0.00007 -3.08216 D80 0.05907 0.00000 0.00000 0.00007 0.00007 0.05914 D81 0.06997 0.00000 0.00000 0.00008 0.00008 0.07005 D82 -3.07191 0.00000 0.00000 0.00008 0.00008 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.508202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322856 7.730768 2 9 0 -0.341227 7.440027 1.383428 3 9 0 2.915627 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232845 6.059820 1.634854 7 7 0 4.966882 8.136987 2.516462 8 7 0 4.760960 7.180738 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068937 9.176325 15.990336 11 6 0 5.244872 7.411619 1.444665 12 6 0 4.921523 5.954214 2.915365 13 6 0 4.395558 7.545131 4.819535 14 6 0 2.882906 7.327503 5.122017 15 6 0 1.989007 8.115136 4.089764 16 6 0 1.184002 7.418090 3.178641 17 6 0 0.434396 8.130214 2.248608 18 6 0 0.408395 9.530910 2.237430 19 6 0 1.238092 10.186558 3.120790 20 6 0 2.025780 9.511053 4.009957 21 6 0 2.528753 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079014 6.425114 12.174348 27 6 0 0.735771 6.900972 13.432923 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760015 9.173033 12.568955 30 6 0 1.102807 8.687298 11.314404 31 6 0 0.218822 8.776015 14.936417 32 1 0 5.470382 7.872759 0.493104 33 1 0 4.800214 5.041082 3.478765 34 1 0 1.170410 6.336596 3.133237 35 1 0 -0.299857 10.041803 1.588197 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589665 4.602992 9.983520 38 1 0 1.205179 5.356373 12.040309 39 1 0 0.594333 6.212622 14.258597 40 1 0 0.635039 10.238376 12.727913 41 1 0 1.248051 9.369633 10.485571 42 1 0 4.649540 8.594079 4.953665 43 1 0 4.966915 6.935395 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043655 4.724255 8 N 5.320803 5.517164 3.773460 2.878882 3.682339 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712261 11.615455 11.772741 11.661761 11 C 7.299920 5.586507 4.944388 4.638892 5.263153 12 C 5.578369 5.678998 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400983 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575773 8.617747 6.112432 4.933777 4.880474 25 C 4.013218 9.846909 7.108284 6.396277 6.319815 26 C 4.708112 10.931199 8.470070 7.353274 7.243712 27 C 6.089552 12.109535 9.480970 8.694655 8.577726 28 C 6.799367 12.318279 9.330440 9.185359 9.085956 29 C 6.343519 11.372426 8.115917 8.444486 8.373988 30 C 5.031517 10.112626 6.916204 7.057577 7.002843 31 C 8.226834 13.630188 10.573417 10.612739 10.506258 32 H 8.350512 5.895315 5.523903 5.657921 6.224627 33 H 5.003928 6.048123 5.638170 2.759276 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436854 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968231 8.861049 7.200733 7.077804 39 H 6.775662 12.967335 10.509121 9.480375 9.347544 40 H 7.177182 11.725237 8.239676 9.071438 9.014626 41 H 4.982830 9.439184 5.971169 6.622272 6.600840 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905425 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990847 4.689533 12.123731 16 C 4.541069 3.907106 3.596370 5.630290 12.992334 17 C 5.261971 4.540398 4.593923 6.680200 13.790677 18 C 5.973850 4.775005 5.096956 6.927522 13.765754 19 C 5.932624 4.297654 4.643827 6.191730 12.975133 20 C 5.276115 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381711 8.394089 2.446095 5.404887 26 C 11.334403 10.550867 9.484344 3.731346 4.842387 27 C 12.654077 11.772815 10.752128 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216910 10.946403 10.140507 4.228178 3.520372 30 C 10.846868 9.624848 8.788630 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833055 13.225166 35 H 6.816829 5.677018 6.109493 7.846723 14.429968 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224714 8.924778 7.692352 3.348816 7.729694 38 H 11.179912 10.610649 9.459417 4.089910 5.640755 39 H 13.449834 12.676754 11.608853 5.838482 3.496052 40 H 12.714406 11.289572 10.589830 4.864375 3.502419 41 H 10.255176 8.880080 8.148491 2.473927 5.663414 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339605 5.798334 5.148597 4.393068 2.816716 19 C 5.154025 5.614499 4.453365 3.858046 2.406984 20 C 4.620703 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212598 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700296 4.821926 5.817309 25 C 10.441166 9.063231 7.018711 6.190330 7.090912 26 C 11.552215 10.035706 8.145378 7.335101 8.309318 27 C 12.818389 11.359397 9.380801 8.594375 9.504705 28 C 13.087448 11.803321 9.640251 8.875935 9.654964 29 C 12.122968 10.994123 8.713251 7.960499 8.632859 30 C 10.779416 9.622691 7.370893 6.585093 7.301243 31 C 14.462023 13.213010 11.014149 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776842 3.834806 2.805314 2.179048 35 H 6.138606 6.762586 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572363 5.720983 6.872481 38 H 11.524358 9.870826 8.191993 7.386669 8.452001 39 H 13.684369 12.143321 10.262591 9.484599 10.438862 40 H 12.512106 11.533173 9.161741 8.448416 8.997722 41 H 10.077022 9.081161 6.733466 5.967475 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543452 5.721701 6.145324 5.514918 4.320934 23 C 6.514690 7.713447 8.313157 7.841737 6.714589 24 C 6.613583 7.707744 8.078415 7.443881 6.350734 25 C 7.919946 8.925714 9.174700 8.480115 7.460699 26 C 9.050954 10.091740 10.432547 9.805135 8.779332 27 C 10.277092 11.255699 11.504904 10.834550 9.862502 28 C 10.513571 11.392128 11.470918 10.709937 9.815247 29 C 9.562300 10.378009 10.343700 9.514390 8.658688 30 C 8.234568 9.107456 9.142502 8.330749 7.408468 31 C 11.875218 12.706062 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375345 8.579324 9.256440 8.854201 7.743560 38 H 9.098366 10.206160 10.684477 10.143450 9.078618 39 H 11.160926 12.163164 12.472131 11.843028 10.861092 40 H 9.972159 10.691138 10.516753 9.626170 8.858099 41 H 7.563322 8.369333 8.292337 7.409956 6.523683 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421352 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645475 6.324650 6.650971 8.023772 35 H 6.056907 7.134464 9.251461 8.982976 10.017462 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136946 5.939008 7.130772 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563091 13.813032 14.034328 13.027067 11.697851 33 H 9.559081 10.911652 11.471526 10.771619 9.400156 34 H 9.042007 10.324290 10.700813 9.861368 8.512453 35 H 11.271572 12.297759 12.209857 11.065945 9.919740 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284419 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599410 8.570662 7.283338 43 H 7.720228 8.969571 9.325619 8.504997 7.178306 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274454 3.869525 0.000000 35 H 13.418130 6.260962 7.388652 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620008 10.761940 7.267144 7.078668 10.180000 38 H 4.588495 12.564318 9.291055 8.960913 11.552706 39 H 2.677953 14.697643 11.630422 11.140954 13.266546 40 H 2.681273 13.366647 11.397687 10.371514 11.180606 41 H 4.606704 10.950713 8.969366 7.953751 9.055997 42 H 10.923356 4.592460 3.849912 4.529298 6.157825 43 H 10.701585 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117532 4.805166 4.304103 4.962841 2.481652 42 H 2.702924 7.112739 8.518620 10.425824 8.902745 43 H 3.318124 6.060720 7.687972 9.794553 9.031595 41 42 43 41 H 0.000000 42 H 6.540152 0.000000 43 H 6.661203 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282487989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000061 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3429 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000155 -0.000000043 -0.000000117 2 9 -0.000000496 0.000000197 0.000000221 3 9 -0.000000237 0.000000178 0.000000111 4 8 -0.000000089 0.000000140 -0.000000142 5 1 -0.000000112 0.000000080 -0.000000056 6 7 -0.000000414 0.000000410 -0.000000377 7 7 -0.000000398 0.000000343 -0.000000225 8 7 -0.000000305 0.000000304 -0.000000282 9 7 0.000000167 -0.000000081 -0.000000011 10 7 0.000000774 -0.000000575 0.000000282 11 6 -0.000000520 0.000000409 -0.000000282 12 6 -0.000000289 0.000000319 -0.000000335 13 6 -0.000000231 0.000000189 -0.000000216 14 6 -0.000000130 0.000000179 -0.000000112 15 6 -0.000000266 0.000000039 0.000000078 16 6 -0.000000305 0.000000168 0.000000097 17 6 -0.000000446 0.000000271 0.000000192 18 6 -0.000000490 0.000000195 0.000000301 19 6 -0.000000542 0.000000134 0.000000111 20 6 -0.000000392 0.000000127 0.000000103 21 6 -0.000000058 0.000000047 -0.000000057 22 6 0.000000063 -0.000000050 0.000000021 23 6 0.000000324 -0.000000176 -0.000000086 24 6 0.000000301 -0.000000197 0.000000037 25 6 0.000000381 -0.000000259 0.000000061 26 6 0.000000526 -0.000000347 0.000000036 27 6 0.000000605 -0.000000409 0.000000102 28 6 0.000000583 -0.000000420 0.000000206 29 6 0.000000469 -0.000000345 0.000000229 30 6 0.000000377 -0.000000265 0.000000141 31 6 0.000000688 -0.000000503 0.000000252 32 1 -0.000000602 0.000000468 -0.000000280 33 1 -0.000000213 0.000000280 -0.000000373 34 1 -0.000000300 0.000000166 0.000000024 35 1 -0.000000553 0.000000161 0.000000389 36 1 -0.000000084 0.000000037 0.000000045 37 1 0.000000404 -0.000000187 -0.000000110 38 1 0.000000541 -0.000000309 -0.000000033 39 1 0.000000720 -0.000000458 0.000000068 40 1 0.000000438 -0.000000365 0.000000282 41 1 0.000000271 -0.000000223 0.000000175 42 1 -0.000000218 0.000000192 -0.000000180 43 1 -0.000000096 0.000000182 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 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 0.000000022 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 21 118 DE= -2.68D-11 DEPred=-8.51D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00076 0.00392 0.00486 0.00569 0.00961 Eigenvalues --- 0.01216 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01774 0.01834 0.01948 0.01985 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02299 0.02357 0.02420 0.02435 Eigenvalues --- 0.02516 0.03645 0.04611 0.04908 0.05476 Eigenvalues --- 0.05869 0.06278 0.06338 0.07159 0.07623 Eigenvalues --- 0.07961 0.08054 0.09519 0.12841 0.13261 Eigenvalues --- 0.15354 0.15629 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16060 0.16128 Eigenvalues --- 0.16382 0.17334 0.19270 0.20067 0.21972 Eigenvalues --- 0.22799 0.22875 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24664 0.24790 0.24960 Eigenvalues --- 0.24992 0.25085 0.25510 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32879 0.34120 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35739 Eigenvalues --- 0.35919 0.36019 0.36383 0.37002 0.38674 Eigenvalues --- 0.39338 0.39553 0.40683 0.41441 0.41936 Eigenvalues --- 0.42815 0.43157 0.44263 0.44490 0.45121 Eigenvalues --- 0.45316 0.45971 0.46122 0.46424 0.48364 Eigenvalues --- 0.48517 0.49655 0.50706 0.50897 0.51143 Eigenvalues --- 0.52232 0.53151 0.53204 0.54533 0.55017 Eigenvalues --- 0.59032 0.65297 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.46306402D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42415 0.57585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 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D76 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 0.00000 -0.00001 -3.12582 D78 0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 -0.00004 -0.00000 -0.00004 -3.08220 D80 0.05914 -0.00000 -0.00004 -0.00000 -0.00004 0.05910 D81 0.07005 -0.00000 -0.00004 0.00000 -0.00004 0.07001 D82 -3.07184 -0.00000 -0.00004 0.00000 -0.00004 -3.07188 D83 -3.13920 0.00000 -0.00000 0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 -0.00001 0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 -0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.027197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322856 7.730770 2 9 0 -0.341230 7.440006 1.383434 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734690 5.741368 4.992849 6 7 0 5.232851 6.059830 1.634852 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068938 9.176328 15.990334 11 6 0 5.244869 7.411630 1.444662 12 6 0 4.921532 5.954225 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434390 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078968 6.425110 12.174337 27 6 0 0.735724 6.900970 13.432912 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760061 9.173037 12.568965 30 6 0 1.102852 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470375 7.872769 0.493099 33 1 0 4.800229 5.041092 3.478766 34 1 0 1.170416 6.336586 3.133241 35 1 0 -0.299876 10.041782 1.588201 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589681 4.602991 9.983523 38 1 0 1.205092 5.356366 12.040289 39 1 0 0.594248 6.212617 14.258577 40 1 0 0.635120 10.238383 12.727930 41 1 0 1.248132 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966922 6.935408 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931175 8.470072 7.353274 7.243704 27 C 6.089553 12.109514 9.480971 8.694655 8.577719 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350513 5.895314 5.523903 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968192 8.861055 7.200733 7.077790 39 H 6.775663 12.967302 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239668 9.071439 9.014636 41 H 4.982830 9.439215 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596370 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775006 5.096956 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030639 1.348712 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484356 3.731347 4.842387 27 C 12.654086 11.772824 10.752138 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816830 5.677019 6.109494 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179930 10.610669 9.459438 4.089912 5.640755 39 H 13.449848 12.676769 11.608869 5.838483 3.496052 40 H 12.714394 11.289557 10.589816 4.864373 3.502419 41 H 10.255162 8.880062 8.148473 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636935 5.700299 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552225 10.035717 8.145391 7.335103 8.309311 27 C 12.818397 11.359407 9.380813 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960496 8.632861 30 C 10.779408 9.622684 7.370883 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524376 9.870847 8.192017 7.386674 8.451990 39 H 13.684383 12.143336 10.262609 9.484601 10.438852 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077007 9.081146 6.733445 5.967470 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460697 26 C 9.050940 10.091721 10.432528 9.805122 8.779326 27 C 10.277079 11.255681 11.504886 10.834538 9.862495 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562307 10.378017 10.343707 9.514393 8.658688 30 C 8.234576 9.107467 9.142511 8.330754 7.408470 31 C 11.875215 12.706057 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098344 10.206129 10.684448 10.143431 9.078609 39 H 11.160907 12.163138 12.472105 11.843011 10.861083 40 H 9.972173 10.691157 10.516771 9.626180 8.858102 41 H 7.563341 8.369358 8.292360 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723821 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034329 13.027059 11.697844 33 H 9.559093 10.911662 11.471528 10.771613 9.400149 34 H 9.041992 10.324278 10.700811 9.861376 8.512462 35 H 11.271548 12.297737 12.209850 11.065955 9.919751 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491169 9.599412 8.570650 7.283325 43 H 7.720249 8.969589 9.325622 8.504985 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418123 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620011 10.761941 7.267146 7.078665 10.179995 38 H 4.588495 12.564335 9.291076 8.960890 11.552671 39 H 2.677953 14.697656 11.630437 11.140935 13.266514 40 H 2.681273 13.366634 11.397675 10.371529 11.180627 41 H 4.606704 10.950698 8.969352 7.953770 9.056026 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340394 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518648 10.425844 8.902724 43 H 3.318123 6.060723 7.688007 9.794579 9.031573 41 42 43 41 H 0.000000 42 H 6.540126 0.000000 43 H 6.661174 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282898553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000037 -0.000000120 2 9 -0.000000504 0.000000195 0.000000216 3 9 -0.000000362 0.000000088 0.000000013 4 8 -0.000000117 0.000000098 -0.000000138 5 1 -0.000000086 0.000000100 -0.000000059 6 7 -0.000000423 0.000000396 -0.000000343 7 7 -0.000000420 0.000000368 -0.000000234 8 7 -0.000000298 0.000000263 -0.000000260 9 7 0.000000161 -0.000000141 0.000000055 10 7 0.000000768 -0.000000572 0.000000294 11 6 -0.000000498 0.000000416 -0.000000296 12 6 -0.000000307 0.000000314 -0.000000348 13 6 -0.000000164 0.000000205 -0.000000203 14 6 -0.000000173 0.000000082 -0.000000053 15 6 -0.000000275 0.000000222 0.000000039 16 6 -0.000000350 0.000000146 0.000000063 17 6 -0.000000474 0.000000088 0.000000175 18 6 -0.000000523 0.000000165 0.000000229 19 6 -0.000000372 0.000000236 0.000000315 20 6 -0.000000270 0.000000189 0.000000166 21 6 -0.000000059 0.000000049 0.000000014 22 6 0.000000089 -0.000000034 -0.000000045 23 6 0.000000307 -0.000000124 -0.000000077 24 6 0.000000290 -0.000000161 0.000000008 25 6 0.000000400 -0.000000256 0.000000052 26 6 0.000000535 -0.000000318 0.000000035 27 6 0.000000632 -0.000000401 0.000000094 28 6 0.000000594 -0.000000421 0.000000164 29 6 0.000000451 -0.000000368 0.000000205 30 6 0.000000351 -0.000000283 0.000000169 31 6 0.000000691 -0.000000508 0.000000240 32 1 -0.000000599 0.000000475 -0.000000289 33 1 -0.000000214 0.000000297 -0.000000383 34 1 -0.000000296 0.000000156 0.000000024 35 1 -0.000000613 0.000000211 0.000000328 36 1 -0.000000079 0.000000024 0.000000030 37 1 0.000000402 -0.000000180 -0.000000113 38 1 0.000000565 -0.000000309 -0.000000030 39 1 0.000000736 -0.000000454 0.000000069 40 1 0.000000423 -0.000000379 0.000000279 41 1 0.000000250 -0.000000232 0.000000183 42 1 -0.000000223 0.000000209 -0.000000175 43 1 -0.000000107 0.000000188 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000307 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 0.000000018 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 21 119 DE= -4.00D-11 DEPred=-1.03D-11 R= 3.90D+00 Trust test= 3.90D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00066 0.00392 0.00492 0.00571 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02356 0.02420 0.02435 Eigenvalues --- 0.02518 0.03646 0.04612 0.04910 0.05486 Eigenvalues --- 0.05993 0.06278 0.06338 0.07194 0.07626 Eigenvalues --- 0.07961 0.08065 0.09521 0.12842 0.13263 Eigenvalues --- 0.15357 0.15631 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17336 0.19281 0.20066 0.21973 Eigenvalues --- 0.22804 0.22875 0.23025 0.23587 0.23754 Eigenvalues --- 0.23935 0.24393 0.24663 0.24792 0.24960 Eigenvalues --- 0.24992 0.25093 0.25510 0.25772 0.25849 Eigenvalues --- 0.26428 0.27834 0.31289 0.32882 0.34125 Eigenvalues --- 0.34151 0.34623 0.34986 0.35069 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36383 0.37001 0.38674 Eigenvalues --- 0.39340 0.39556 0.40682 0.41443 0.41936 Eigenvalues --- 0.42815 0.43160 0.44264 0.44490 0.45121 Eigenvalues --- 0.45320 0.45974 0.46123 0.46427 0.48361 Eigenvalues --- 0.48511 0.49650 0.50706 0.50903 0.51143 Eigenvalues --- 0.52232 0.53151 0.53208 0.54536 0.55017 Eigenvalues --- 0.59032 0.65307 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.91175843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65009 0.34991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 0.00000 -0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 0.00000 1.78863 A4 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-0.00447 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.297308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322857 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915618 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059826 1.634853 7 7 0 4.966878 8.136993 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921529 5.954221 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130204 2.248610 18 6 0 0.408386 9.530900 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078984 6.425111 12.174341 27 6 0 0.735741 6.900970 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760045 9.173035 12.568961 30 6 0 1.102836 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872765 0.493101 33 1 0 4.800223 5.041088 3.478766 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299869 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205123 5.356369 12.040296 39 1 0 0.594279 6.212619 14.258584 40 1 0 0.635091 10.238380 12.727924 41 1 0 1.248103 9.369636 10.485582 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470072 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372434 8.115914 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002848 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255364 5.120913 38 H 4.417922 10.968207 8.861053 7.200733 7.077795 39 H 6.775662 12.967314 10.509122 9.480374 9.347537 40 H 7.177183 11.725254 8.239671 9.071439 9.014632 41 H 4.982830 9.439204 5.971165 6.622273 6.600848 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573327 3.634120 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842387 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348816 7.729696 38 H 11.179923 10.610662 9.459430 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496052 40 H 12.714398 11.289562 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148479 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380809 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524369 9.870839 8.192008 7.386672 8.451994 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512097 11.533164 9.161731 8.448414 8.997725 41 H 10.077012 9.081151 6.733452 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091728 10.432536 9.805127 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658689 30 C 8.234574 9.107464 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098352 10.206140 10.684459 10.143438 9.078612 39 H 11.160914 12.163148 12.472115 11.843017 10.861086 40 H 9.972168 10.691150 10.516765 9.626177 8.858101 41 H 7.563334 8.369350 8.292353 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559088 10.911658 11.471527 10.771614 9.400151 34 H 9.041998 10.324282 10.700812 9.861373 8.512459 35 H 11.271558 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491164 9.599411 8.570654 7.283330 43 H 7.720241 8.969582 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418127 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179998 38 H 4.588495 12.564329 9.291068 8.960899 11.552684 39 H 2.677953 14.697651 11.630431 11.140942 13.266526 40 H 2.681273 13.366638 11.397679 10.371524 11.180620 41 H 4.606704 10.950704 8.969356 7.953763 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518638 10.425837 8.902731 43 H 3.318123 6.060721 7.687994 9.794569 9.031580 41 42 43 41 H 0.000000 42 H 6.540135 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282711723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2316 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000053 -0.000000111 2 9 -0.000000490 0.000000206 0.000000236 3 9 -0.000000250 0.000000179 0.000000106 4 8 -0.000000093 0.000000135 -0.000000137 5 1 -0.000000120 0.000000077 -0.000000059 6 7 -0.000000422 0.000000410 -0.000000373 7 7 -0.000000423 0.000000338 -0.000000231 8 7 -0.000000303 0.000000297 -0.000000250 9 7 0.000000161 -0.000000090 0.000000037 10 7 0.000000772 -0.000000577 0.000000282 11 6 -0.000000494 0.000000412 -0.000000292 12 6 -0.000000299 0.000000325 -0.000000343 13 6 -0.000000206 0.000000188 -0.000000214 14 6 -0.000000135 0.000000149 -0.000000108 15 6 -0.000000280 0.000000082 0.000000054 16 6 -0.000000335 0.000000172 0.000000079 17 6 -0.000000437 0.000000245 0.000000189 18 6 -0.000000489 0.000000182 0.000000295 19 6 -0.000000512 0.000000116 0.000000151 20 6 -0.000000389 0.000000139 0.000000084 21 6 -0.000000043 0.000000033 -0.000000051 22 6 0.000000075 -0.000000049 -0.000000005 23 6 0.000000309 -0.000000153 -0.000000075 24 6 0.000000291 -0.000000194 0.000000009 25 6 0.000000395 -0.000000267 0.000000073 26 6 0.000000530 -0.000000327 0.000000027 27 6 0.000000627 -0.000000431 0.000000086 28 6 0.000000589 -0.000000429 0.000000187 29 6 0.000000461 -0.000000338 0.000000200 30 6 0.000000367 -0.000000283 0.000000140 31 6 0.000000678 -0.000000489 0.000000285 32 1 -0.000000600 0.000000473 -0.000000286 33 1 -0.000000215 0.000000280 -0.000000372 34 1 -0.000000296 0.000000165 0.000000026 35 1 -0.000000563 0.000000171 0.000000379 36 1 -0.000000083 0.000000048 0.000000042 37 1 0.000000401 -0.000000183 -0.000000110 38 1 0.000000553 -0.000000309 -0.000000031 39 1 0.000000722 -0.000000457 0.000000076 40 1 0.000000431 -0.000000360 0.000000287 41 1 0.000000262 -0.000000223 0.000000177 42 1 -0.000000215 0.000000207 -0.000000173 43 1 -0.000000097 0.000000182 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000013 Search for a local minimum. Step number 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 21 120 DE= -4.55D-12 DEPred=-2.30D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.59215579D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05911 -0.00000 0.00000 -0.00003 -0.00003 0.05908 D81 0.07002 -0.00000 0.00000 -0.00003 -0.00003 0.06999 D82 -3.07187 -0.00000 0.00000 -0.00003 -0.00003 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.455952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322856 7.730771 2 9 0 -0.341230 7.439999 1.383434 3 9 0 2.915609 10.185427 4.810311 4 8 0 2.685865 5.923681 5.016329 5 1 0 1.734694 5.741367 4.992850 6 7 0 5.232853 6.059834 1.634852 7 7 0 4.966875 8.137000 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444661 12 6 0 4.921534 5.954228 2.915365 13 6 0 4.395560 7.545144 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989004 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178645 17 6 0 0.434389 8.130193 2.248613 18 6 0 0.408376 9.530889 2.237434 19 6 0 1.238069 10.186545 3.120791 20 6 0 2.025765 9.511047 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078952 6.425109 12.174334 27 6 0 0.735708 6.900969 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760077 9.173039 12.568968 30 6 0 1.102868 8.687302 11.314417 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872773 0.493099 33 1 0 4.800233 5.041096 3.478766 34 1 0 1.170418 6.336582 3.133241 35 1 0 -0.299882 10.041775 1.588201 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589687 4.602991 9.983524 38 1 0 1.205062 5.356364 12.040283 39 1 0 0.594220 6.212615 14.258570 40 1 0 0.635148 10.238386 12.727936 41 1 0 1.248159 9.369640 10.485594 42 1 0 4.649534 8.594094 4.953660 43 1 0 4.966923 6.935413 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678998 5.051495 3.068094 3.810145 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931168 8.470073 7.353274 7.243702 27 C 6.089553 12.109508 9.480971 8.694655 8.577717 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372444 8.115911 8.444486 8.373996 30 C 5.031517 10.112646 6.916199 7.057577 7.002853 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350514 5.895314 5.523904 5.657920 6.224625 33 H 5.003931 6.048123 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968181 8.861056 7.200733 7.077786 39 H 6.775663 12.967292 10.509124 9.480374 9.347531 40 H 7.177183 11.725272 8.239666 9.071439 9.014640 41 H 4.982830 9.439227 5.971159 6.622273 6.600858 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775007 5.096957 6.927518 13.765747 19 C 5.932626 4.297656 4.643828 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334417 10.550882 9.484360 3.731347 4.842387 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946392 10.140496 4.228176 3.520372 30 C 10.846859 9.624837 8.788618 2.840128 4.845253 31 C 14.472379 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246764 3.703477 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729698 38 H 11.179936 10.610675 9.459445 4.089913 5.640755 39 H 13.449852 12.676774 11.608874 5.838483 3.496052 40 H 12.714389 11.289552 10.589810 4.864372 3.502419 41 H 10.255157 8.880056 8.148467 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035720 8.145396 7.335104 8.309309 27 C 12.818400 11.359409 9.380816 8.594377 9.504697 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122958 10.994113 8.713239 7.960496 8.632863 30 C 10.779405 9.622681 7.370880 6.585090 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524382 9.870853 8.192025 7.386675 8.451987 39 H 13.684387 12.143341 10.262614 9.484602 10.438850 40 H 12.512088 11.533155 9.161719 8.448412 8.997730 41 H 10.077001 9.081140 6.733437 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050936 10.091715 10.432523 9.805118 8.779324 27 C 10.277076 11.255677 11.504881 10.834534 9.862493 28 C 10.513567 11.392123 11.470911 10.709931 9.815243 29 C 9.562310 10.378022 10.343711 9.514395 8.658689 30 C 8.234580 9.107472 9.142515 8.330757 7.408471 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743557 38 H 9.098337 10.206120 10.684439 10.143425 9.078606 39 H 11.160902 12.163130 12.472097 11.843005 10.861080 40 H 9.972179 10.691164 10.516778 9.626185 8.858104 41 H 7.563348 8.369368 8.292370 7.409977 6.523692 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301904 6.654015 7.250964 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563104 13.813042 14.034329 13.027057 11.697841 33 H 9.559096 10.911665 11.471528 10.771610 9.400146 34 H 9.041989 10.324275 10.700811 9.861380 8.512466 35 H 11.271542 12.297731 12.209849 11.065959 9.919757 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342163 9.491173 9.599412 8.570646 7.283321 43 H 7.720255 8.969594 9.325622 8.504980 7.178287 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418122 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078665 10.179994 38 H 4.588495 12.564341 9.291082 8.960883 11.552660 39 H 2.677953 14.697660 11.630442 11.140930 13.266504 40 H 2.681273 13.366629 11.397671 10.371536 11.180636 41 H 4.606704 10.950693 8.969346 7.953778 9.056037 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518657 10.425851 8.902716 43 H 3.318123 6.060724 7.688019 9.794587 9.031564 41 42 43 41 H 0.000000 42 H 6.540117 0.000000 43 H 6.661163 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282797140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 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 3.22D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000174 -0.000000034 -0.000000136 2 9 -0.000000506 0.000000193 0.000000218 3 9 -0.000000335 0.000000115 0.000000045 4 8 -0.000000133 0.000000115 -0.000000142 5 1 -0.000000085 0.000000092 -0.000000059 6 7 -0.000000459 0.000000397 -0.000000356 7 7 -0.000000427 0.000000355 -0.000000225 8 7 -0.000000319 0.000000276 -0.000000257 9 7 0.000000168 -0.000000127 0.000000036 10 7 0.000000767 -0.000000572 0.000000296 11 6 -0.000000471 0.000000410 -0.000000290 12 6 -0.000000269 0.000000319 -0.000000342 13 6 -0.000000173 0.000000217 -0.000000207 14 6 -0.000000155 0.000000068 -0.000000036 15 6 -0.000000285 0.000000226 0.000000030 16 6 -0.000000353 0.000000142 0.000000076 17 6 -0.000000463 0.000000104 0.000000175 18 6 -0.000000518 0.000000183 0.000000236 19 6 -0.000000379 0.000000201 0.000000308 20 6 -0.000000304 0.000000166 0.000000123 21 6 -0.000000058 0.000000042 0.000000012 22 6 0.000000087 -0.000000025 -0.000000056 23 6 0.000000303 -0.000000137 -0.000000065 24 6 0.000000289 -0.000000158 -0.000000007 25 6 0.000000400 -0.000000257 0.000000069 26 6 0.000000526 -0.000000316 0.000000046 27 6 0.000000630 -0.000000385 0.000000097 28 6 0.000000591 -0.000000416 0.000000174 29 6 0.000000450 -0.000000378 0.000000219 30 6 0.000000351 -0.000000273 0.000000174 31 6 0.000000699 -0.000000520 0.000000205 32 1 -0.000000600 0.000000477 -0.000000290 33 1 -0.000000213 0.000000296 -0.000000384 34 1 -0.000000294 0.000000159 0.000000026 35 1 -0.000000610 0.000000206 0.000000335 36 1 -0.000000075 0.000000019 0.000000031 37 1 0.000000396 -0.000000190 -0.000000102 38 1 0.000000570 -0.000000317 -0.000000033 39 1 0.000000735 -0.000000452 0.000000066 40 1 0.000000425 -0.000000382 0.000000278 41 1 0.000000250 -0.000000232 0.000000181 42 1 -0.000000219 0.000000203 -0.000000172 43 1 -0.000000108 0.000000187 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000015 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 3.73D-11 DEPred=-1.46D-12 R=-2.56D+01 Trust test=-2.56D+01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.03377381D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 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0.00005 0.00005 0.07004 D82 -3.07190 0.00000 0.00000 0.00005 0.00005 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.895095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177170 5.322856 7.730768 2 9 0 -0.341229 7.440023 1.383431 3 9 0 2.915626 10.185426 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734681 5.741373 4.992848 6 7 0 5.232846 6.059821 1.634853 7 7 0 4.966880 8.136988 2.516460 8 7 0 4.760961 7.180740 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176326 15.990335 11 6 0 5.244871 7.411621 1.444663 12 6 0 4.921526 5.954216 2.915365 13 6 0 4.395559 7.545133 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089765 16 6 0 1.184001 7.418089 3.178643 17 6 0 0.434394 8.130211 2.248611 18 6 0 0.408392 9.530908 2.237432 19 6 0 1.238089 10.186556 3.120791 20 6 0 2.025779 9.511052 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079005 6.425113 12.174346 27 6 0 0.735762 6.900972 13.432921 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760023 9.173034 12.568957 30 6 0 1.102815 8.687298 11.314405 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470379 7.872760 0.493102 33 1 0 4.800218 5.041083 3.478766 34 1 0 1.170410 6.336595 3.133239 35 1 0 -0.299861 10.041799 1.588200 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589668 4.602992 9.983520 38 1 0 1.205163 5.356372 12.040305 39 1 0 0.594316 6.212621 14.258592 40 1 0 0.635053 10.238377 12.727915 41 1 0 1.248066 9.369634 10.485574 42 1 0 4.649540 8.594081 4.953663 43 1 0 4.966918 6.935397 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696688 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251600 10 N 9.386941 14.712258 11.615454 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931192 8.470071 7.353274 7.243710 27 C 6.089552 12.109529 9.480970 8.694655 8.577724 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372426 8.115917 8.444486 8.373988 30 C 5.031517 10.112626 6.916204 7.057577 7.002844 31 C 8.226834 13.630185 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003929 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436854 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968222 8.861051 7.200733 7.077801 39 H 6.775662 12.967326 10.509121 9.480375 9.347541 40 H 7.177182 11.725239 8.239674 9.071438 9.014627 41 H 4.982830 9.439187 5.971168 6.622272 6.600842 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775005 5.096956 6.927520 13.765751 19 C 5.932625 4.297654 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884902 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334405 10.550870 9.484347 3.731346 4.842387 27 C 12.654079 11.772817 10.752130 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216909 10.946402 10.140506 4.228178 3.520372 30 C 10.846867 9.624847 8.788629 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816830 5.677018 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224714 8.924779 7.692353 3.348816 7.729694 38 H 11.179915 10.610653 9.459421 4.089910 5.640755 39 H 13.449837 12.676757 11.608857 5.838482 3.496052 40 H 12.714404 11.289570 10.589828 4.864375 3.502419 41 H 10.255174 8.880077 8.148488 2.473927 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995448 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253485 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552217 10.035708 8.145381 7.335102 8.309316 27 C 12.818391 11.359399 9.380804 8.594375 9.504703 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122967 10.994122 8.713250 7.960498 8.632859 30 C 10.779415 9.622690 7.370892 6.585092 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524361 9.870830 8.191998 7.386670 8.451998 39 H 13.684372 12.143324 10.262595 9.484599 10.438859 40 H 12.512104 11.533171 9.161739 8.448416 8.997722 41 H 10.077019 9.081159 6.733462 5.967474 6.559660 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443880 6.350734 25 C 7.919944 8.925711 9.174698 8.480113 7.460698 26 C 9.050950 10.091735 10.432542 9.805132 8.779331 27 C 10.277088 11.255694 11.504899 10.834547 9.862500 28 C 10.513568 11.392125 11.470915 10.709935 9.815246 29 C 9.562300 10.378008 10.343699 9.514389 8.658687 30 C 8.234568 9.107457 9.142502 8.330749 7.408468 31 C 11.875216 12.706059 12.722813 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098361 10.206152 10.684470 10.143445 9.078616 39 H 11.160921 12.163157 12.472124 11.843024 10.861089 40 H 9.972160 10.691139 10.516754 9.626171 8.858099 41 H 7.563324 8.369336 8.292340 7.409958 6.523683 42 H 4.067384 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284384 2.808248 29 C 6.490061 5.565240 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654013 7.250962 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563093 13.813033 14.034329 13.027066 11.697850 33 H 9.559084 10.911654 11.471527 10.771618 9.400155 34 H 9.042002 10.324286 10.700811 9.861368 8.512453 35 H 11.271565 12.297753 12.209853 11.065945 9.919740 36 H 6.274997 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342146 9.491158 9.599411 8.570660 7.283336 43 H 7.720233 8.969575 9.325621 8.504996 7.178305 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869528 0.000000 35 H 13.418126 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267145 7.078666 10.179998 38 H 4.588495 12.564322 9.291059 8.960908 11.552698 39 H 2.677953 14.697646 11.630425 11.140949 13.266537 40 H 2.681273 13.366645 11.397685 10.371515 11.180607 41 H 4.606704 10.950710 8.969364 7.953753 9.056001 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518626 10.425829 8.902742 43 H 3.318124 6.060721 7.687979 9.794559 9.031592 41 42 43 41 H 0.000000 42 H 6.540148 0.000000 43 H 6.661199 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282650357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2507 1692. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000146 -0.000000045 -0.000000094 2 9 -0.000000505 0.000000191 0.000000213 3 9 -0.000000303 0.000000125 0.000000048 4 8 -0.000000080 0.000000110 -0.000000129 5 1 -0.000000113 0.000000092 -0.000000060 6 7 -0.000000363 0.000000405 -0.000000352 7 7 -0.000000420 0.000000357 -0.000000238 8 7 -0.000000262 0.000000278 -0.000000269 9 7 0.000000157 -0.000000125 0.000000049 10 7 0.000000773 -0.000000576 0.000000281 11 6 -0.000000534 0.000000419 -0.000000296 12 6 -0.000000365 0.000000318 -0.000000346 13 6 -0.000000190 0.000000187 -0.000000198 14 6 -0.000000173 0.000000156 -0.000000127 15 6 -0.000000256 0.000000098 0.000000075 16 6 -0.000000320 0.000000163 0.000000073 17 6 -0.000000458 0.000000199 0.000000191 18 6 -0.000000509 0.000000167 0.000000266 19 6 -0.000000470 0.000000202 0.000000199 20 6 -0.000000321 0.000000165 0.000000158 21 6 -0.000000051 0.000000047 -0.000000023 22 6 0.000000082 -0.000000052 0.000000000 23 6 0.000000320 -0.000000135 -0.000000095 24 6 0.000000297 -0.000000184 0.000000026 25 6 0.000000390 -0.000000259 0.000000048 26 6 0.000000538 -0.000000327 0.000000010 27 6 0.000000622 -0.000000445 0.000000089 28 6 0.000000594 -0.000000433 0.000000167 29 6 0.000000468 -0.000000330 0.000000188 30 6 0.000000371 -0.000000299 0.000000140 31 6 0.000000670 -0.000000480 0.000000313 32 1 -0.000000598 0.000000471 -0.000000288 33 1 -0.000000215 0.000000286 -0.000000376 34 1 -0.000000301 0.000000160 0.000000021 35 1 -0.000000581 0.000000185 0.000000357 36 1 -0.000000088 0.000000039 0.000000039 37 1 0.000000408 -0.000000172 -0.000000123 38 1 0.000000546 -0.000000299 -0.000000025 39 1 0.000000723 -0.000000457 0.000000079 40 1 0.000000430 -0.000000363 0.000000288 41 1 0.000000261 -0.000000226 0.000000184 42 1 -0.000000226 0.000000203 -0.000000180 43 1 -0.000000097 0.000000185 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.36D-11 DEPred=-3.90D-12 R= 6.07D+00 Trust test= 6.07D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.06951280D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 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3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00004 -0.00004 -3.08220 D80 0.05913 -0.00000 0.00000 -0.00004 -0.00004 0.05909 D81 0.07004 -0.00000 0.00000 -0.00004 -0.00004 0.07000 D82 -3.07185 -0.00000 0.00000 -0.00004 -0.00004 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.589101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322857 7.730770 2 9 0 -0.341229 7.440003 1.383431 3 9 0 2.915611 10.185427 4.810311 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734690 5.741368 4.992849 6 7 0 5.232852 6.059831 1.634853 7 7 0 4.966876 8.136998 2.516458 8 7 0 4.760962 7.180749 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176328 15.990335 11 6 0 5.244870 7.411631 1.444663 12 6 0 4.921532 5.954226 2.915366 13 6 0 4.395559 7.545143 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089764 16 6 0 1.184002 7.418079 3.178643 17 6 0 0.434391 8.130197 2.248611 18 6 0 0.408380 9.530893 2.237432 19 6 0 1.238073 10.186547 3.120790 20 6 0 2.025767 9.511048 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744788 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078962 6.425110 12.174336 27 6 0 0.735719 6.900969 13.432911 28 6 0 0.573059 8.281290 13.638890 29 6 0 0.760067 9.173037 12.568966 30 6 0 1.102858 8.687301 11.314415 31 6 0 0.218823 8.776017 14.936416 32 1 0 5.470376 7.872770 0.493100 33 1 0 4.800229 5.041093 3.478767 34 1 0 1.170417 6.336585 3.133240 35 1 0 -0.299877 10.041780 1.588199 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589685 4.602991 9.983523 38 1 0 1.205082 5.356365 12.040287 39 1 0 0.594239 6.212616 14.258575 40 1 0 0.635130 10.238384 12.727933 41 1 0 1.248141 9.369639 10.485591 42 1 0 4.649534 8.594092 4.953661 43 1 0 4.966921 6.935411 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320804 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712260 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068093 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708113 10.931175 8.470072 7.353274 7.243703 27 C 6.089553 12.109514 9.480971 8.694654 8.577719 28 C 6.799368 12.318277 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115912 8.444486 8.373995 30 C 5.031517 10.112644 6.916200 7.057577 7.002851 31 C 8.226835 13.630186 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523905 5.657920 6.224626 33 H 5.003929 6.048123 5.638170 2.759276 3.490036 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417922 10.968190 8.861055 7.200733 7.077789 39 H 6.775663 12.967301 10.509123 9.480374 9.347533 40 H 7.177183 11.725268 8.239668 9.071439 9.014638 41 H 4.982830 9.439221 5.971161 6.622273 6.600855 42 H 4.952358 6.243891 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617341 14.421683 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689532 12.123730 16 C 4.541069 3.907105 3.596370 5.630289 12.992333 17 C 5.261971 4.540398 4.593924 6.680198 13.790675 18 C 5.973851 4.775007 5.096956 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550879 9.484356 3.731347 4.842387 27 C 12.654085 11.772824 10.752138 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079743 2.596641 29 C 12.216902 10.946394 10.140497 4.228176 3.520372 30 C 10.846860 9.624838 8.788619 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338794 4.246765 3.703477 5.833054 13.225166 35 H 6.816830 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224713 8.924779 7.692353 3.348816 7.729697 38 H 11.179931 10.610671 9.459440 4.089913 5.640755 39 H 13.449848 12.676770 11.608870 5.838483 3.496053 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473924 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552225 10.035717 8.145392 7.335104 8.309311 27 C 12.818398 11.359406 9.380813 8.594377 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122960 10.994114 8.713240 7.960496 8.632863 30 C 10.779407 9.622682 7.370881 6.585090 7.301247 31 C 14.462023 13.213010 11.014149 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930062 6.572364 5.720983 6.872479 38 H 11.524377 9.870847 8.192019 7.386674 8.451990 39 H 13.684383 12.143336 10.262610 9.484602 10.438852 40 H 12.512091 11.533157 9.161722 8.448412 8.997729 41 H 10.077005 9.081143 6.733441 5.967470 6.559670 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050940 10.091721 10.432528 9.805122 8.779326 27 C 10.277079 11.255682 11.504886 10.834538 9.862495 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562310 10.378021 10.343711 9.514396 8.658690 30 C 8.234579 9.107471 9.142515 8.330757 7.408471 31 C 11.875217 12.706060 12.722813 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098343 10.206127 10.684446 10.143430 9.078608 39 H 11.160907 12.163137 12.472104 11.843010 10.861083 40 H 9.972177 10.691162 10.516776 9.626184 8.858104 41 H 7.563345 8.369364 8.292366 7.409975 6.523691 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681782 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023771 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563101 13.813040 14.034329 13.027059 11.697843 33 H 9.559092 10.911661 11.471527 10.771610 9.400147 34 H 9.041992 10.324278 10.700813 9.861379 8.512465 35 H 11.271549 12.297738 12.209852 11.065959 9.919756 36 H 6.275000 7.346105 7.333727 6.231866 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491169 9.599411 8.570648 7.283323 43 H 7.720250 8.969589 9.325620 8.504982 7.178289 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418126 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620012 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564337 9.291076 8.960888 11.552669 39 H 2.677953 14.697657 11.630437 11.140935 13.266513 40 H 2.681273 13.366632 11.397672 10.371533 11.180633 41 H 4.606704 10.950697 8.969349 7.953774 9.056032 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518650 10.425846 8.902721 43 H 3.318123 6.060722 7.688010 9.794580 9.031568 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661169 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282655968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1724 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000177 -0.000000055 -0.000000128 2 9 -0.000000490 0.000000209 0.000000238 3 9 -0.000000274 0.000000170 0.000000099 4 8 -0.000000119 0.000000136 -0.000000144 5 1 -0.000000106 0.000000076 -0.000000059 6 7 -0.000000478 0.000000407 -0.000000375 7 7 -0.000000423 0.000000340 -0.000000227 8 7 -0.000000338 0.000000294 -0.000000234 9 7 0.000000167 -0.000000109 0.000000039 10 7 0.000000771 -0.000000578 0.000000281 11 6 -0.000000459 0.000000404 -0.000000290 12 6 -0.000000241 0.000000326 -0.000000348 13 6 -0.000000198 0.000000202 -0.000000219 14 6 -0.000000125 0.000000105 -0.000000058 15 6 -0.000000296 0.000000152 0.000000029 16 6 -0.000000352 0.000000167 0.000000082 17 6 -0.000000441 0.000000184 0.000000180 18 6 -0.000000497 0.000000177 0.000000275 19 6 -0.000000460 0.000000147 0.000000210 20 6 -0.000000370 0.000000127 0.000000076 21 6 -0.000000048 0.000000028 -0.000000027 22 6 0.000000077 -0.000000021 -0.000000033 23 6 0.000000299 -0.000000147 -0.000000060 24 6 0.000000287 -0.000000167 -0.000000017 25 6 0.000000401 -0.000000267 0.000000086 26 6 0.000000529 -0.000000314 0.000000028 27 6 0.000000639 -0.000000432 0.000000084 28 6 0.000000592 -0.000000425 0.000000176 29 6 0.000000453 -0.000000345 0.000000187 30 6 0.000000357 -0.000000285 0.000000150 31 6 0.000000678 -0.000000489 0.000000282 32 1 -0.000000602 0.000000476 -0.000000287 33 1 -0.000000214 0.000000284 -0.000000374 34 1 -0.000000293 0.000000164 0.000000028 35 1 -0.000000580 0.000000185 0.000000365 36 1 -0.000000076 0.000000035 0.000000036 37 1 0.000000395 -0.000000192 -0.000000101 38 1 0.000000568 -0.000000317 -0.000000030 39 1 0.000000730 -0.000000455 0.000000079 40 1 0.000000423 -0.000000364 0.000000287 41 1 0.000000252 -0.000000226 0.000000179 42 1 -0.000000211 0.000000209 -0.000000169 43 1 -0.000000103 0.000000183 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 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= -2.36D-11 DEPred=-2.59D-12 R= 9.13D+00 Trust test= 9.13D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.94572584D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 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0.00004 0.00004 0.07004 D82 -3.07189 0.00000 0.00000 0.00004 0.00004 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.888119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177169 5.322856 7.730768 2 9 0 -0.341229 7.440025 1.383430 3 9 0 2.915626 10.185426 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734680 5.741373 4.992847 6 7 0 5.232846 6.059820 1.634853 7 7 0 4.966880 8.136987 2.516460 8 7 0 4.760960 7.180739 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176325 15.990335 11 6 0 5.244871 7.411620 1.444664 12 6 0 4.921526 5.954215 2.915366 13 6 0 4.395559 7.545133 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115136 4.089764 16 6 0 1.184001 7.418089 3.178643 17 6 0 0.434395 8.130213 2.248610 18 6 0 0.408393 9.530909 2.237432 19 6 0 1.238089 10.186557 3.120791 20 6 0 2.025779 9.511053 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599865 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079008 6.425113 12.174347 27 6 0 0.735765 6.900972 13.432921 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760021 9.173033 12.568956 30 6 0 1.102813 8.687298 11.314405 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470380 7.872759 0.493102 33 1 0 4.800217 5.041083 3.478766 34 1 0 1.170410 6.336595 3.133238 35 1 0 -0.299860 10.041801 1.588199 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589668 4.602992 9.983520 38 1 0 1.205168 5.356372 12.040306 39 1 0 0.594321 6.212621 14.258594 40 1 0 0.635048 10.238377 12.727914 41 1 0 1.248061 9.369634 10.485573 42 1 0 4.649540 8.594081 4.953663 43 1 0 4.966917 6.935397 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712258 11.615455 11.772742 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051496 3.068094 3.810147 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931194 8.470071 7.353274 7.243710 27 C 6.089552 12.109531 9.480970 8.694655 8.577724 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372425 8.115917 8.444486 8.373988 30 C 5.031517 10.112626 6.916204 7.057577 7.002843 31 C 8.226834 13.630185 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003928 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968224 8.861050 7.200733 7.077802 39 H 6.775662 12.967329 10.509121 9.480375 9.347542 40 H 7.177182 11.725238 8.239675 9.071438 9.014626 41 H 4.982830 9.439186 5.971168 6.622272 6.600841 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975132 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334405 10.550869 9.484346 3.731346 4.842387 27 C 12.654078 11.772816 10.752129 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216909 10.946403 10.140507 4.228178 3.520372 30 C 10.846867 9.624848 8.788629 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677018 6.109494 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348816 7.729694 38 H 11.179914 10.610652 9.459420 4.089910 5.640755 39 H 13.449836 12.676757 11.608856 5.838482 3.496052 40 H 12.714405 11.289571 10.589829 4.864375 3.502419 41 H 10.255175 8.880078 8.148489 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552216 10.035707 8.145380 7.335102 8.309317 27 C 12.818390 11.359398 9.380804 8.594375 9.504704 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122968 10.994122 8.713251 7.960498 8.632859 30 C 10.779415 9.622690 7.370893 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524360 9.870829 8.191997 7.386670 8.451999 39 H 13.684371 12.143323 10.262594 9.484599 10.438860 40 H 12.512105 11.533171 9.161740 8.448416 8.997722 41 H 10.077020 9.081159 6.733464 5.967474 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841736 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050951 10.091736 10.432543 9.805133 8.779331 27 C 10.277089 11.255695 11.504900 10.834548 9.862501 28 C 10.513569 11.392125 11.470915 10.709935 9.815246 29 C 9.562300 10.378008 10.343699 9.514389 8.658687 30 C 8.234568 9.107456 9.142501 8.330749 7.408468 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487842 6.402154 6.268398 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854200 7.743559 38 H 9.098362 10.206154 10.684472 10.143446 9.078616 39 H 11.160923 12.163159 12.472126 11.843025 10.861090 40 H 9.972159 10.691138 10.516753 9.626170 8.858099 41 H 7.563323 8.369335 8.292338 7.409957 6.523683 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284384 2.808248 29 C 6.490061 5.565241 4.981128 3.770229 2.428836 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637705 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563093 13.813033 14.034329 13.027066 11.697851 33 H 9.559083 10.911653 11.471526 10.771618 9.400155 34 H 9.042003 10.324287 10.700812 9.861367 8.512453 35 H 11.271567 12.297755 12.209854 11.065944 9.919740 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342145 9.491158 9.599412 8.570661 7.283337 43 H 7.720232 8.969574 9.325621 8.504996 7.178305 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869528 0.000000 35 H 13.418127 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267144 7.078666 10.179998 38 H 4.588496 12.564321 9.291058 8.960909 11.552700 39 H 2.677953 14.697645 11.630423 11.140951 13.266539 40 H 2.681273 13.366646 11.397686 10.371515 11.180606 41 H 4.606705 10.950711 8.969365 7.953752 9.055999 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518624 10.425828 8.902743 43 H 3.318124 6.060721 7.687977 9.794557 9.031593 41 42 43 41 H 0.000000 42 H 6.540150 0.000000 43 H 6.661200 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282349154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000154 -0.000000042 -0.000000120 2 9 -0.000000505 0.000000188 0.000000212 3 9 -0.000000272 0.000000150 0.000000078 4 8 -0.000000089 0.000000123 -0.000000131 5 1 -0.000000108 0.000000090 -0.000000060 6 7 -0.000000367 0.000000404 -0.000000359 7 7 -0.000000426 0.000000348 -0.000000232 8 7 -0.000000256 0.000000292 -0.000000293 9 7 0.000000167 -0.000000095 0.000000016 10 7 0.000000773 -0.000000573 0.000000288 11 6 -0.000000531 0.000000425 -0.000000283 12 6 -0.000000365 0.000000314 -0.000000329 13 6 -0.000000202 0.000000191 -0.000000195 14 6 -0.000000173 0.000000166 -0.000000130 15 6 -0.000000266 0.000000072 0.000000061 16 6 -0.000000313 0.000000172 0.000000084 17 6 -0.000000439 0.000000238 0.000000212 18 6 -0.000000501 0.000000180 0.000000273 19 6 -0.000000498 0.000000147 0.000000172 20 6 -0.000000352 0.000000146 0.000000131 21 6 -0.000000047 0.000000045 -0.000000039 22 6 0.000000080 -0.000000045 -0.000000005 23 6 0.000000319 -0.000000161 -0.000000084 24 6 0.000000295 -0.000000190 0.000000038 25 6 0.000000386 -0.000000255 0.000000057 26 6 0.000000527 -0.000000331 0.000000041 27 6 0.000000610 -0.000000395 0.000000102 28 6 0.000000589 -0.000000430 0.000000183 29 6 0.000000463 -0.000000356 0.000000236 30 6 0.000000369 -0.000000276 0.000000153 31 6 0.000000691 -0.000000509 0.000000234 32 1 -0.000000598 0.000000470 -0.000000287 33 1 -0.000000213 0.000000286 -0.000000380 34 1 -0.000000300 0.000000168 0.000000022 35 1 -0.000000570 0.000000174 0.000000370 36 1 -0.000000088 0.000000035 0.000000046 37 1 0.000000404 -0.000000186 -0.000000111 38 1 0.000000546 -0.000000309 -0.000000032 39 1 0.000000723 -0.000000453 0.000000067 40 1 0.000000436 -0.000000373 0.000000282 41 1 0.000000266 -0.000000224 0.000000178 42 1 -0.000000226 0.000000195 -0.000000180 43 1 -0.000000093 0.000000185 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 0.000000014 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= 3.27D-11 DEPred=-2.89D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.42015802D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 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0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 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D81 0.07004 -0.00000 0.00000 -0.00007 -0.00007 0.06998 D82 -3.07184 -0.00000 0.00000 -0.00007 -0.00007 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.006947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322857 7.730771 2 9 0 -0.341230 7.439991 1.383433 3 9 0 2.915603 10.185428 4.810310 4 8 0 2.685868 5.923681 5.016329 5 1 0 1.734697 5.741365 4.992850 6 7 0 5.232855 6.059838 1.634853 7 7 0 4.966874 8.137004 2.516457 8 7 0 4.760963 7.180755 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244869 7.411637 1.444661 12 6 0 4.921536 5.954232 2.915365 13 6 0 4.395560 7.545148 4.819533 14 6 0 2.882911 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418073 3.178644 17 6 0 0.434388 8.130188 2.248612 18 6 0 0.408372 9.530884 2.237433 19 6 0 1.238063 10.186541 3.120790 20 6 0 2.025760 9.511045 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078936 6.425108 12.174330 27 6 0 0.735693 6.900968 13.432905 28 6 0 0.573060 8.281290 13.638889 29 6 0 0.760093 9.173040 12.568972 30 6 0 1.102884 8.687303 11.314421 31 6 0 0.218824 8.776019 14.936415 32 1 0 5.470374 7.872776 0.493099 33 1 0 4.800236 5.041099 3.478767 34 1 0 1.170421 6.336579 3.133241 35 1 0 -0.299887 10.041768 1.588200 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589693 4.602990 9.983524 38 1 0 1.205033 5.356361 12.040276 39 1 0 0.594192 6.212613 14.258564 40 1 0 0.635176 10.238388 12.727942 41 1 0 1.248186 9.369642 10.485601 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966924 6.935419 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747909 5.698569 4.235572 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108282 6.396277 6.319814 26 C 4.708113 10.931163 8.470073 7.353274 7.243699 27 C 6.089554 12.109503 9.480972 8.694654 8.577716 28 C 6.799368 12.318275 9.330437 9.185359 9.085957 29 C 6.343520 11.372451 8.115909 8.444487 8.373999 30 C 5.031518 10.112653 6.916197 7.057578 7.002856 31 C 8.226835 13.630185 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048122 5.638170 2.759275 3.490036 34 H 4.814405 2.562115 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417922 10.968170 8.861058 7.200733 7.077781 39 H 6.775663 12.967284 10.509125 9.480374 9.347528 40 H 7.177183 11.725284 8.239663 9.071439 9.014644 41 H 4.982831 9.439240 5.971157 6.622274 6.600863 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261971 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297657 4.643829 6.191727 12.975127 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334419 10.550885 9.484363 3.731348 4.842387 27 C 12.654090 11.772829 10.752144 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624833 8.788614 2.840127 4.845253 31 C 14.472378 13.311938 12.439167 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332068 4.818019 4.218406 2.561478 9.747515 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179941 10.610681 9.459451 4.089914 5.640754 39 H 13.449856 12.676778 11.608879 5.838484 3.496053 40 H 12.714385 11.289546 10.589805 4.864371 3.502419 41 H 10.255152 8.880050 8.148460 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552231 10.035723 8.145399 7.335105 8.309307 27 C 12.818402 11.359411 9.380819 8.594378 9.504695 28 C 13.087448 11.803322 9.640252 8.875935 9.654961 29 C 12.122955 10.994110 8.713235 7.960495 8.632864 30 C 10.779402 9.622677 7.370875 6.585089 7.301249 31 C 14.462023 13.213010 11.014149 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930063 6.572365 5.720983 6.872478 38 H 11.524387 9.870859 8.192032 7.386677 8.451984 39 H 13.684391 12.143345 10.262619 9.484603 10.438847 40 H 12.512083 11.533150 9.161712 8.448410 8.997733 41 H 10.076996 9.081134 6.733429 5.967468 6.559675 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313151 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925709 9.174694 8.480109 7.460696 26 C 9.050933 10.091711 10.432518 9.805115 8.779322 27 C 10.277073 11.255673 11.504877 10.834531 9.862492 28 C 10.513568 11.392123 11.470912 10.709931 9.815243 29 C 9.562315 10.378027 10.343716 9.514398 8.658690 30 C 8.234584 9.107478 9.142521 8.330760 7.408472 31 C 11.875217 12.706058 12.722811 11.943091 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337882 5.487839 6.402151 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743557 38 H 9.098331 10.206111 10.684430 10.143420 9.078604 39 H 11.160897 12.163124 12.472091 11.843001 10.861078 40 H 9.972185 10.691174 10.516787 9.626190 8.858106 41 H 7.563356 8.369379 8.292380 7.409984 6.523695 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901882 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240433 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027054 11.697839 33 H 9.559099 10.911667 11.471527 10.771607 9.400143 34 H 9.041985 10.324272 10.700812 9.861384 8.512471 35 H 11.271537 12.297727 12.209850 11.065966 9.919763 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342168 9.491176 9.599411 8.570641 7.283316 43 H 7.720260 8.969598 9.325621 8.504974 7.178281 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274452 3.869523 0.000000 35 H 13.418123 6.260964 7.388652 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267145 7.078665 10.179994 38 H 4.588495 12.564346 9.291088 8.960876 11.552650 39 H 2.677953 14.697664 11.630446 11.140925 13.266496 40 H 2.681273 13.366625 11.397665 10.371543 11.180647 41 H 4.606704 10.950688 8.969340 7.953786 9.056049 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518665 10.425857 8.902708 43 H 3.318123 6.060723 7.688029 9.794594 9.031555 41 42 43 41 H 0.000000 42 H 6.540107 0.000000 43 H 6.661152 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282799291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 326. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000182 -0.000000047 -0.000000127 2 9 -0.000000494 0.000000205 0.000000237 3 9 -0.000000275 0.000000175 0.000000104 4 8 -0.000000135 0.000000140 -0.000000145 5 1 -0.000000099 0.000000073 -0.000000059 6 7 -0.000000506 0.000000408 -0.000000380 7 7 -0.000000426 0.000000329 -0.000000219 8 7 -0.000000360 0.000000298 -0.000000220 9 7 0.000000163 -0.000000098 0.000000048 10 7 0.000000764 -0.000000571 0.000000302 11 6 -0.000000437 0.000000397 -0.000000299 12 6 -0.000000208 0.000000333 -0.000000350 13 6 -0.000000193 0.000000214 -0.000000221 14 6 -0.000000118 0.000000074 -0.000000034 15 6 -0.000000304 0.000000192 0.000000019 16 6 -0.000000360 0.000000155 0.000000085 17 6 -0.000000441 0.000000158 0.000000170 18 6 -0.000000506 0.000000187 0.000000264 19 6 -0.000000429 0.000000152 0.000000245 20 6 -0.000000376 0.000000122 0.000000057 21 6 -0.000000046 0.000000025 -0.000000019 22 6 0.000000082 -0.000000033 -0.000000051 23 6 0.000000295 -0.000000143 -0.000000052 24 6 0.000000284 -0.000000183 -0.000000030 25 6 0.000000406 -0.000000269 0.000000091 26 6 0.000000521 -0.000000319 0.000000053 27 6 0.000000635 -0.000000375 0.000000092 28 6 0.000000583 -0.000000410 0.000000209 29 6 0.000000443 -0.000000381 0.000000230 30 6 0.000000350 -0.000000262 0.000000168 31 6 0.000000708 -0.000000532 0.000000169 32 1 -0.000000603 0.000000477 -0.000000288 33 1 -0.000000214 0.000000287 -0.000000375 34 1 -0.000000291 0.000000163 0.000000028 35 1 -0.000000589 0.000000192 0.000000358 36 1 -0.000000072 0.000000034 0.000000032 37 1 0.000000393 -0.000000185 -0.000000101 38 1 0.000000574 -0.000000318 -0.000000036 39 1 0.000000733 -0.000000453 0.000000062 40 1 0.000000426 -0.000000377 0.000000276 41 1 0.000000252 -0.000000228 0.000000174 42 1 -0.000000208 0.000000210 -0.000000165 43 1 -0.000000106 0.000000182 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000307 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 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= -2.41D-11 DEPred=-7.01D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.34919105D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12421 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 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0.00006 0.07003 D82 -3.07191 0.00000 0.00000 0.00005 0.00005 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.593431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341230 7.440018 1.383433 3 9 0 2.915623 10.185426 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734684 5.741371 4.992848 6 7 0 5.232847 6.059824 1.634852 7 7 0 4.966878 8.136991 2.516459 8 7 0 4.760961 7.180742 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244870 7.411623 1.444662 12 6 0 4.921528 5.954219 2.915365 13 6 0 4.395560 7.545136 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184001 7.418086 3.178644 17 6 0 0.434393 8.130208 2.248612 18 6 0 0.408388 9.530904 2.237434 19 6 0 1.238084 10.186554 3.120792 20 6 0 2.025776 9.511051 4.009957 21 6 0 2.528756 7.836983 6.469166 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735750 6.900971 13.432918 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760035 9.173035 12.568959 30 6 0 1.102827 8.687299 11.314407 31 6 0 0.218821 8.776016 14.936415 32 1 0 5.470377 7.872763 0.493100 33 1 0 4.800223 5.041086 3.478765 34 1 0 1.170412 6.336592 3.133240 35 1 0 -0.299867 10.041794 1.588202 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589672 4.602992 9.983521 38 1 0 1.205141 5.356370 12.040300 39 1 0 0.594295 6.212620 14.258588 40 1 0 0.635073 10.238379 12.727920 41 1 0 1.248086 9.369635 10.485578 42 1 0 4.649540 8.594084 4.953662 43 1 0 4.966920 6.935401 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747912 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043654 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251600 10 N 9.386941 14.712256 11.615453 11.772742 11.661761 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.679000 5.051495 3.068094 3.810147 13 C 4.281946 5.852779 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552448 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979353 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396278 6.319814 26 C 4.708112 10.931185 8.470071 7.353274 7.243708 27 C 6.089553 12.109523 9.480971 8.694655 8.577722 28 C 6.799367 12.318274 9.330440 9.185359 9.085955 29 C 6.343519 11.372428 8.115915 8.444486 8.373990 30 C 5.031517 10.112629 6.916203 7.057577 7.002845 31 C 8.226834 13.630183 10.573416 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657919 6.224625 33 H 5.003930 6.048126 5.638171 2.759277 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255365 5.120913 38 H 4.417921 10.968212 8.861052 7.200733 7.077797 39 H 6.775662 12.967317 10.509122 9.480375 9.347539 40 H 7.177183 11.725245 8.239672 9.071439 9.014630 41 H 4.982830 9.439194 5.971166 6.622273 6.600845 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541071 3.907105 3.596371 5.630288 12.992331 17 C 5.261973 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775006 5.096957 6.927519 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792825 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334408 10.550872 9.484350 3.731346 4.842387 27 C 12.654081 11.772819 10.752133 4.874926 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216907 10.946400 10.140504 4.228177 3.520372 30 C 10.846866 9.624845 8.788627 2.840130 4.845252 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747518 37 H 9.224715 8.924780 7.692354 3.348816 7.729695 38 H 11.179920 10.610658 9.459427 4.089911 5.640755 39 H 13.449841 12.676761 11.608861 5.838482 3.496052 40 H 12.714401 11.289566 10.589825 4.864374 3.502419 41 H 10.255170 8.880073 8.148484 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017120 43 H 3.995448 3.238785 2.082301 4.548018 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090911 26 C 11.552220 10.035711 8.145385 7.335102 8.309314 27 C 12.818393 11.359402 9.380807 8.594376 9.504701 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122965 10.994121 8.713248 7.960498 8.632859 30 C 10.779413 9.622689 7.370890 6.585092 7.301243 31 C 14.462024 13.213011 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524366 9.870836 8.192004 7.386671 8.451996 39 H 13.684376 12.143328 10.262600 9.484600 10.438857 40 H 12.512101 11.533168 9.161735 8.448415 8.997723 41 H 10.077016 9.081155 6.733457 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443879 6.350733 25 C 7.919942 8.925710 9.174696 8.480111 7.460697 26 C 9.050946 10.091729 10.432537 9.805128 8.779329 27 C 10.277085 11.255689 11.504893 10.834543 9.862498 28 C 10.513567 11.392123 11.470913 10.709933 9.815245 29 C 9.562301 10.378010 10.343700 9.514389 8.658687 30 C 8.234570 9.107459 9.142503 8.330750 7.408468 31 C 11.875215 12.706057 12.722811 11.943093 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098355 10.206144 10.684462 10.143440 9.078613 39 H 11.160916 12.163150 12.472117 11.843019 10.861087 40 H 9.972163 10.691143 10.516758 9.626173 8.858099 41 H 7.563328 8.369342 8.292345 7.409961 6.523685 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637704 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563096 13.813036 14.034329 13.027064 11.697848 33 H 9.559087 10.911657 11.471528 10.771617 9.400154 34 H 9.041999 10.324283 10.700810 9.861369 8.512455 35 H 11.271559 12.297747 12.209850 11.065946 9.919742 36 H 6.274998 7.346104 7.333728 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491162 9.599412 8.570658 7.283333 43 H 7.720239 8.969580 9.325622 8.504993 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090131 5.274453 3.869528 0.000000 35 H 13.418124 6.260963 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267146 7.078665 10.179996 38 H 4.588495 12.564326 9.291065 8.960902 11.552688 39 H 2.677953 14.697649 11.630429 11.140944 13.266528 40 H 2.681273 13.366641 11.397683 10.371519 11.180611 41 H 4.606704 10.950707 8.969361 7.953757 9.056007 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518633 10.425834 8.902737 43 H 3.318123 6.060723 7.687989 9.794566 9.031587 41 42 43 41 H 0.000000 42 H 6.540142 0.000000 43 H 6.661192 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282546471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000150 -0.000000034 -0.000000116 2 9 -0.000000512 0.000000182 0.000000203 3 9 -0.000000317 0.000000110 0.000000039 4 8 -0.000000089 0.000000106 -0.000000130 5 1 -0.000000104 0.000000097 -0.000000060 6 7 -0.000000353 0.000000401 -0.000000344 7 7 -0.000000427 0.000000363 -0.000000232 8 7 -0.000000247 0.000000278 -0.000000298 9 7 0.000000165 -0.000000116 0.000000028 10 7 0.000000770 -0.000000569 0.000000298 11 6 -0.000000541 0.000000423 -0.000000288 12 6 -0.000000382 0.000000311 -0.000000334 13 6 -0.000000184 0.000000196 -0.000000193 14 6 -0.000000188 0.000000153 -0.000000114 15 6 -0.000000253 0.000000123 0.000000066 16 6 -0.000000316 0.000000155 0.000000078 17 6 -0.000000458 0.000000190 0.000000201 18 6 -0.000000510 0.000000184 0.000000257 19 6 -0.000000449 0.000000177 0.000000231 20 6 -0.000000310 0.000000178 0.000000159 21 6 -0.000000053 0.000000050 -0.000000015 22 6 0.000000084 -0.000000049 -0.000000016 23 6 0.000000323 -0.000000146 -0.000000093 24 6 0.000000297 -0.000000178 0.000000038 25 6 0.000000385 -0.000000249 0.000000047 26 6 0.000000531 -0.000000332 0.000000035 27 6 0.000000611 -0.000000400 0.000000100 28 6 0.000000588 -0.000000423 0.000000185 29 6 0.000000466 -0.000000358 0.000000224 30 6 0.000000368 -0.000000280 0.000000155 31 6 0.000000692 -0.000000513 0.000000229 32 1 -0.000000597 0.000000472 -0.000000288 33 1 -0.000000214 0.000000290 -0.000000382 34 1 -0.000000301 0.000000160 0.000000021 35 1 -0.000000587 0.000000186 0.000000352 36 1 -0.000000088 0.000000028 0.000000041 37 1 0.000000405 -0.000000183 -0.000000114 38 1 0.000000546 -0.000000306 -0.000000031 39 1 0.000000724 -0.000000456 0.000000067 40 1 0.000000435 -0.000000375 0.000000281 41 1 0.000000264 -0.000000229 0.000000183 42 1 -0.000000230 0.000000196 -0.000000182 43 1 -0.000000097 0.000000187 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 Search for a local minimum. Step number 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= 2.36D-11 DEPred=-4.59D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.58399510D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00006 -0.00006 -3.08223 D80 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D81 0.07003 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.580558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322857 7.730772 2 9 0 -0.341231 7.439988 1.383435 3 9 0 2.915601 10.185428 4.810310 4 8 0 2.685870 5.923681 5.016330 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232856 6.059839 1.634852 7 7 0 4.966873 8.137005 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068935 9.176331 15.990334 11 6 0 5.244869 7.411639 1.444661 12 6 0 4.921538 5.954233 2.915365 13 6 0 4.395560 7.545149 4.819532 14 6 0 2.882911 7.327506 5.122018 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178645 17 6 0 0.434387 8.130186 2.248613 18 6 0 0.408370 9.530881 2.237433 19 6 0 1.238061 10.186540 3.120791 20 6 0 2.025759 9.511044 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078930 6.425108 12.174329 27 6 0 0.735686 6.900968 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760099 9.173041 12.568973 30 6 0 1.102890 8.687304 11.314422 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470372 7.872778 0.493098 33 1 0 4.800238 5.041101 3.478767 34 1 0 1.170422 6.336577 3.133242 35 1 0 -0.299890 10.041765 1.588201 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589695 4.602990 9.983525 38 1 0 1.205021 5.356360 12.040274 39 1 0 0.594181 6.212613 14.258561 40 1 0 0.635188 10.238389 12.727945 41 1 0 1.248197 9.369643 10.485603 42 1 0 4.649531 8.594100 4.953659 43 1 0 4.966925 6.935420 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878882 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712258 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486933 6.657552 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108282 6.396277 6.319814 26 C 4.708113 10.931159 8.470074 7.353274 7.243698 27 C 6.089554 12.109500 9.480972 8.694654 8.577715 28 C 6.799368 12.318274 9.330437 9.185359 9.085957 29 C 6.343520 11.372452 8.115909 8.444487 8.374000 30 C 5.031518 10.112655 6.916197 7.057578 7.002857 31 C 8.226835 13.630184 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759275 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417923 10.968164 8.861059 7.200733 7.077779 39 H 6.775663 12.967279 10.509125 9.480374 9.347526 40 H 7.177183 11.725287 8.239662 9.071439 9.014646 41 H 4.982831 9.439244 5.971156 6.622274 6.600865 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540399 4.593924 6.680197 13.790672 18 C 5.973851 4.775007 5.096957 6.927517 13.765747 19 C 5.932626 4.297656 4.643829 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334421 10.550886 9.484365 3.731348 4.842387 27 C 12.654092 11.772831 10.752145 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216897 10.946388 10.140492 4.228175 3.520372 30 C 10.846855 9.624832 8.788613 2.840127 4.845252 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338793 4.246765 3.703477 5.833053 13.225166 35 H 6.816831 5.677020 6.109495 7.846718 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924780 7.692355 3.348816 7.729699 38 H 11.179944 10.610684 9.459455 4.089914 5.640754 39 H 13.449858 12.676780 11.608881 5.838484 3.496052 40 H 12.714383 11.289544 10.589803 4.864371 3.502419 41 H 10.255150 8.880048 8.148458 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090909 26 C 11.552232 10.035725 8.145401 7.335105 8.309306 27 C 12.818403 11.359413 9.380821 8.594378 9.504694 28 C 13.087448 11.803323 9.640252 8.875935 9.654961 29 C 12.122954 10.994109 8.713234 7.960495 8.632865 30 C 10.779401 9.622676 7.370874 6.585089 7.301250 31 C 14.462023 13.213010 11.014149 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687924 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524390 9.870862 8.192035 7.386677 8.451983 39 H 13.684393 12.143347 10.262622 9.484603 10.438846 40 H 12.512081 11.533148 9.161710 8.448410 8.997733 41 H 10.076994 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613578 7.707738 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174693 8.480109 7.460695 26 C 9.050930 10.091708 10.432515 9.805113 8.779321 27 C 10.277071 11.255670 11.504874 10.834529 9.862491 28 C 10.513567 11.392122 11.470911 10.709930 9.815243 29 C 9.562315 10.378028 10.343717 9.514399 8.658690 30 C 8.234585 9.107479 9.142522 8.330761 7.408472 31 C 11.875216 12.706057 12.722810 11.943090 11.099225 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579318 9.256434 8.854196 7.743557 38 H 9.098327 10.206106 10.684426 10.143417 9.078602 39 H 11.160894 12.163119 12.472087 11.842998 10.861076 40 H 9.972187 10.691176 10.516789 9.626191 8.858107 41 H 7.563359 8.369382 8.292383 7.409986 6.523696 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387286 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563108 13.813045 14.034328 13.027053 11.697838 33 H 9.559101 10.911669 11.471528 10.771606 9.400142 34 H 9.041983 10.324270 10.700812 9.861385 8.512472 35 H 11.271533 12.297723 12.209848 11.065967 9.919765 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491178 9.599411 8.570640 7.283314 43 H 7.720263 8.969600 9.325622 8.504973 7.178279 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418122 6.260964 7.388652 4.275206 0.000000 36 H 8.652552 6.856887 5.466866 4.527234 5.863935 37 H 6.620014 10.761941 7.267146 7.078664 10.179993 38 H 4.588495 12.564348 9.291091 8.960872 11.552645 39 H 2.677953 14.697665 11.630448 11.140922 13.266491 40 H 2.681273 13.366623 11.397664 10.371544 11.180649 41 H 4.606704 10.950686 8.969338 7.953789 9.056053 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518669 10.425860 8.902705 43 H 3.318123 6.060724 7.688034 9.794598 9.031552 41 42 43 41 H 0.000000 42 H 6.540103 0.000000 43 H 6.661148 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283010027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2501. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000179 -0.000000042 -0.000000126 2 9 -0.000000492 0.000000210 0.000000239 3 9 -0.000000325 0.000000132 0.000000058 4 8 -0.000000135 0.000000122 -0.000000146 5 1 -0.000000094 0.000000080 -0.000000059 6 7 -0.000000502 0.000000402 -0.000000372 7 7 -0.000000423 0.000000337 -0.000000219 8 7 -0.000000360 0.000000279 -0.000000212 9 7 0.000000162 -0.000000121 0.000000051 10 7 0.000000765 -0.000000574 0.000000294 11 6 -0.000000441 0.000000400 -0.000000307 12 6 -0.000000215 0.000000340 -0.000000354 13 6 -0.000000173 0.000000213 -0.000000225 14 6 -0.000000125 0.000000062 -0.000000010 15 6 -0.000000301 0.000000245 0.000000019 16 6 -0.000000370 0.000000147 0.000000072 17 6 -0.000000460 0.000000100 0.000000154 18 6 -0.000000510 0.000000181 0.000000254 19 6 -0.000000382 0.000000183 0.000000296 20 6 -0.000000332 0.000000159 0.000000093 21 6 -0.000000054 0.000000030 0.000000006 22 6 0.000000089 -0.000000027 -0.000000063 23 6 0.000000296 -0.000000138 -0.000000063 24 6 0.000000284 -0.000000158 -0.000000029 25 6 0.000000408 -0.000000264 0.000000082 26 6 0.000000526 -0.000000316 0.000000054 27 6 0.000000641 -0.000000379 0.000000093 28 6 0.000000589 -0.000000412 0.000000189 29 6 0.000000440 -0.000000383 0.000000217 30 6 0.000000344 -0.000000266 0.000000174 31 6 0.000000702 -0.000000523 0.000000196 32 1 -0.000000602 0.000000478 -0.000000290 33 1 -0.000000214 0.000000291 -0.000000376 34 1 -0.000000292 0.000000157 0.000000027 35 1 -0.000000606 0.000000205 0.000000340 36 1 -0.000000071 0.000000025 0.000000026 37 1 0.000000393 -0.000000191 -0.000000098 38 1 0.000000578 -0.000000320 -0.000000034 39 1 0.000000737 -0.000000454 0.000000065 40 1 0.000000421 -0.000000379 0.000000276 41 1 0.000000247 -0.000000230 0.000000176 42 1 -0.000000210 0.000000213 -0.000000165 43 1 -0.000000112 0.000000186 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 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= -5.00D-12 DEPred=-5.58D-12 R= 8.96D-01 Trust test= 8.96D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.60009746D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39099 0.60901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 0.00000 -0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 -0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 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D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.529985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322856 7.730770 2 9 0 -0.341230 7.440007 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992849 6 7 0 5.232851 6.059830 1.634852 7 7 0 4.966876 8.136996 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411629 1.444662 12 6 0 4.921532 5.954224 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434391 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481119 9.373388 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078969 6.425110 12.174338 27 6 0 0.735725 6.900970 13.432912 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760060 9.173037 12.568965 30 6 0 1.102851 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470375 7.872769 0.493100 33 1 0 4.800228 5.041092 3.478766 34 1 0 1.170416 6.336586 3.133241 35 1 0 -0.299875 10.041783 1.588201 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589681 4.602991 9.983522 38 1 0 1.205094 5.356366 12.040290 39 1 0 0.594251 6.212617 14.258577 40 1 0 0.635118 10.238383 12.727930 41 1 0 1.248129 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966921 6.935408 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931176 8.470072 7.353274 7.243704 27 C 6.089553 12.109514 9.480971 8.694655 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968194 8.861054 7.200733 7.077790 39 H 6.775663 12.967303 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239669 9.071439 9.014636 41 H 4.982830 9.439214 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484355 3.731347 4.842387 27 C 12.654085 11.772824 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179929 10.610668 9.459437 4.089912 5.640755 39 H 13.449847 12.676768 11.608869 5.838483 3.496052 40 H 12.714394 11.289557 10.589816 4.864373 3.502419 41 H 10.255162 8.880063 8.148473 2.473924 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552224 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380812 8.594376 9.504699 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960496 8.632861 30 C 10.779408 9.622684 7.370884 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524375 9.870846 8.192016 7.386673 8.451991 39 H 13.684382 12.143335 10.262608 9.484601 10.438853 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077007 9.081146 6.733445 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432529 9.805123 8.779326 27 C 10.277080 11.255682 11.504887 10.834538 9.862496 28 C 10.513568 11.392123 11.470913 10.709932 9.815244 29 C 9.562307 10.378018 10.343707 9.514393 8.658689 30 C 8.234576 9.107467 9.142511 8.330754 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098344 10.206130 10.684449 10.143431 9.078609 39 H 11.160908 12.163139 12.472106 11.843011 10.861083 40 H 9.972173 10.691157 10.516771 9.626180 8.858103 41 H 7.563340 8.369358 8.292360 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235303 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775660 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563100 13.813039 14.034329 13.027060 11.697844 33 H 9.559092 10.911661 11.471528 10.771613 9.400149 34 H 9.041993 10.324278 10.700811 9.861376 8.512462 35 H 11.271549 12.297738 12.209850 11.065955 9.919752 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491168 9.599411 8.570651 7.283325 43 H 7.720248 8.969588 9.325621 8.504985 7.178293 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564335 9.291075 8.960891 11.552672 39 H 2.677953 14.697655 11.630436 11.140936 13.266515 40 H 2.681273 13.366634 11.397675 10.371529 11.180627 41 H 4.606704 10.950699 8.969352 7.953770 9.056025 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518647 10.425844 8.902724 43 H 3.318123 6.060723 7.688006 9.794578 9.031573 41 42 43 41 H 0.000000 42 H 6.540127 0.000000 43 H 6.661174 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282771044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1919 1875. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000043 -0.000000116 2 9 -0.000000503 0.000000195 0.000000219 3 9 -0.000000309 0.000000130 0.000000058 4 8 -0.000000107 0.000000118 -0.000000137 5 1 -0.000000103 0.000000086 -0.000000060 6 7 -0.000000425 0.000000403 -0.000000361 7 7 -0.000000424 0.000000348 -0.000000228 8 7 -0.000000303 0.000000282 -0.000000253 9 7 0.000000164 -0.000000121 0.000000037 10 7 0.000000773 -0.000000577 0.000000280 11 6 -0.000000493 0.000000412 -0.000000296 12 6 -0.000000298 0.000000325 -0.000000345 13 6 -0.000000187 0.000000203 -0.000000209 14 6 -0.000000154 0.000000123 -0.000000075 15 6 -0.000000277 0.000000158 0.000000047 16 6 -0.000000332 0.000000156 0.000000085 17 6 -0.000000456 0.000000167 0.000000179 18 6 -0.000000508 0.000000181 0.000000262 19 6 -0.000000439 0.000000184 0.000000234 20 6 -0.000000328 0.000000153 0.000000127 21 6 -0.000000053 0.000000038 -0.000000013 22 6 0.000000083 -0.000000032 -0.000000030 23 6 0.000000310 -0.000000145 -0.000000077 24 6 0.000000289 -0.000000166 0.000000006 25 6 0.000000397 -0.000000261 0.000000064 26 6 0.000000532 -0.000000325 0.000000021 27 6 0.000000629 -0.000000437 0.000000088 28 6 0.000000593 -0.000000425 0.000000170 29 6 0.000000462 -0.000000340 0.000000185 30 6 0.000000365 -0.000000287 0.000000147 31 6 0.000000672 -0.000000484 0.000000303 32 1 -0.000000600 0.000000474 -0.000000288 33 1 -0.000000214 0.000000288 -0.000000377 34 1 -0.000000297 0.000000160 0.000000023 35 1 -0.000000589 0.000000190 0.000000353 36 1 -0.000000080 0.000000028 0.000000034 37 1 0.000000401 -0.000000185 -0.000000108 38 1 0.000000557 -0.000000310 -0.000000029 39 1 0.000000726 -0.000000458 0.000000079 40 1 0.000000428 -0.000000364 0.000000287 41 1 0.000000257 -0.000000228 0.000000182 42 1 -0.000000219 0.000000202 -0.000000174 43 1 -0.000000102 0.000000185 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 0.000000006 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= -4.55D-13 DEPred=-8.53D-12 R= 5.33D-02 Trust test= 5.33D-02 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.87482737D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12582 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00000 -0.00000 -3.08220 D80 0.05910 -0.00000 0.00000 -0.00000 -0.00000 0.05910 D81 0.07001 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.321748D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322856 7.730770 2 9 0 -0.341230 7.440005 1.383433 3 9 0 2.915613 10.185427 4.810311 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992849 6 7 0 5.232851 6.059831 1.634852 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244869 7.411630 1.444662 12 6 0 4.921532 5.954225 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178644 17 6 0 0.434390 8.130198 2.248612 18 6 0 0.408380 9.530894 2.237433 19 6 0 1.238074 10.186547 3.120791 20 6 0 2.025768 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078965 6.425110 12.174337 27 6 0 0.735721 6.900970 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760064 9.173037 12.568965 30 6 0 1.102855 8.687301 11.314414 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470375 7.872770 0.493099 33 1 0 4.800229 5.041093 3.478766 34 1 0 1.170416 6.336585 3.133241 35 1 0 -0.299877 10.041781 1.588201 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205086 5.356366 12.040288 39 1 0 0.594243 6.212617 14.258576 40 1 0 0.635125 10.238384 12.727931 41 1 0 1.248137 9.369639 10.485589 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708112 10.931174 8.470072 7.353274 7.243703 27 C 6.089553 12.109513 9.480971 8.694655 8.577719 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373994 30 C 5.031517 10.112641 6.916200 7.057577 7.002851 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968190 8.861055 7.200733 7.077789 39 H 6.775663 12.967300 10.509123 9.480374 9.347533 40 H 7.177183 11.725264 8.239668 9.071439 9.014637 41 H 4.982830 9.439217 5.971161 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775006 5.096956 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334414 10.550879 9.484356 3.731347 4.842387 27 C 12.654086 11.772824 10.752138 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140498 4.228176 3.520372 30 C 10.846861 9.624839 8.788620 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179931 10.610670 9.459439 4.089912 5.640755 39 H 13.449848 12.676770 11.608870 5.838483 3.496053 40 H 12.714393 11.289556 10.589814 4.864373 3.502419 41 H 10.255161 8.880061 8.148472 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552225 10.035717 8.145392 7.335103 8.309311 27 C 12.818398 11.359407 9.380813 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524377 9.870847 8.192018 7.386674 8.451990 39 H 13.684383 12.143337 10.262610 9.484602 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081145 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460697 26 C 9.050939 10.091720 10.432527 9.805122 8.779325 27 C 10.277079 11.255681 11.504885 10.834537 9.862495 28 C 10.513568 11.392123 11.470912 10.709932 9.815244 29 C 9.562308 10.378019 10.343708 9.514394 8.658689 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098342 10.206127 10.684446 10.143430 9.078608 39 H 11.160906 12.163137 12.472104 11.843010 10.861082 40 H 9.972174 10.691158 10.516772 9.626182 8.858103 41 H 7.563342 8.369360 8.292363 7.409973 6.523690 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563101 13.813040 14.034329 13.027059 11.697843 33 H 9.559093 10.911662 11.471528 10.771612 9.400148 34 H 9.041992 10.324277 10.700811 9.861377 8.512463 35 H 11.271548 12.297737 12.209850 11.065956 9.919753 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491169 9.599411 8.570649 7.283324 43 H 7.720250 8.969589 9.325622 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418123 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564336 9.291077 8.960888 11.552669 39 H 2.677953 14.697656 11.630438 11.140934 13.266512 40 H 2.681273 13.366633 11.397674 10.371531 11.180629 41 H 4.606704 10.950697 8.969350 7.953772 9.056028 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518649 10.425846 8.902722 43 H 3.318123 6.060723 7.688009 9.794580 9.031571 41 42 43 41 H 0.000000 42 H 6.540124 0.000000 43 H 6.661172 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282762439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2330. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000000045 -0.000000130 2 9 -0.000000492 0.000000205 0.000000232 3 9 -0.000000281 0.000000155 0.000000083 4 8 -0.000000110 0.000000126 -0.000000137 5 1 -0.000000102 0.000000083 -0.000000060 6 7 -0.000000428 0.000000401 -0.000000367 7 7 -0.000000425 0.000000338 -0.000000228 8 7 -0.000000302 0.000000291 -0.000000260 9 7 0.000000167 -0.000000102 0.000000027 10 7 0.000000770 -0.000000574 0.000000289 11 6 -0.000000491 0.000000420 -0.000000288 12 6 -0.000000297 0.000000324 -0.000000337 13 6 -0.000000192 0.000000198 -0.000000211 14 6 -0.000000151 0.000000132 -0.000000077 15 6 -0.000000290 0.000000126 0.000000033 16 6 -0.000000337 0.000000175 0.000000079 17 6 -0.000000440 0.000000194 0.000000194 18 6 -0.000000502 0.000000170 0.000000271 19 6 -0.000000469 0.000000157 0.000000200 20 6 -0.000000353 0.000000135 0.000000110 21 6 -0.000000048 0.000000033 -0.000000027 22 6 0.000000083 -0.000000033 -0.000000034 23 6 0.000000308 -0.000000162 -0.000000074 24 6 0.000000291 -0.000000166 0.000000011 25 6 0.000000394 -0.000000260 0.000000074 26 6 0.000000526 -0.000000323 0.000000050 27 6 0.000000625 -0.000000388 0.000000098 28 6 0.000000590 -0.000000424 0.000000184 29 6 0.000000451 -0.000000367 0.000000228 30 6 0.000000356 -0.000000270 0.000000161 31 6 0.000000695 -0.000000514 0.000000221 32 1 -0.000000599 0.000000473 -0.000000288 33 1 -0.000000214 0.000000286 -0.000000377 34 1 -0.000000296 0.000000168 0.000000026 35 1 -0.000000577 0.000000184 0.000000364 36 1 -0.000000080 0.000000031 0.000000038 37 1 0.000000397 -0.000000194 -0.000000101 38 1 0.000000563 -0.000000316 -0.000000032 39 1 0.000000732 -0.000000453 0.000000067 40 1 0.000000427 -0.000000374 0.000000280 41 1 0.000000255 -0.000000226 0.000000175 42 1 -0.000000217 0.000000202 -0.000000174 43 1 -0.000000101 0.000000185 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 Trust test= 0.00D+00 RLast= 7.82D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.06498448D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91811 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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-3.13388 D63 -3.11905 0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00002 0.00002 -3.08218 D80 0.05910 0.00000 0.00000 0.00002 0.00002 0.05912 D81 0.07000 0.00000 0.00000 0.00002 0.00002 0.07002 D82 -3.07188 0.00000 0.00000 0.00002 0.00002 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.091855D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177174 5.322856 7.730769 2 9 0 -0.341229 7.440015 1.383432 3 9 0 2.915620 10.185426 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232848 6.059825 1.634853 7 7 0 4.966878 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176327 15.990334 11 6 0 5.244870 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915365 13 6 0 4.395559 7.545137 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089765 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248611 18 6 0 0.408387 9.530901 2.237433 19 6 0 1.238082 10.186553 3.120791 20 6 0 2.025774 9.511051 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078988 6.425112 12.174342 27 6 0 0.735744 6.900971 13.432917 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760041 9.173035 12.568961 30 6 0 1.102833 8.687300 11.314409 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872764 0.493101 33 1 0 4.800223 5.041087 3.478766 34 1 0 1.170413 6.336590 3.133240 35 1 0 -0.299868 10.041791 1.588200 36 1 0 2.529008 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205129 5.356369 12.040298 39 1 0 0.594284 6.212619 14.258585 40 1 0 0.635085 10.238380 12.727922 41 1 0 1.248097 9.369636 10.485581 42 1 0 4.649538 8.594086 4.953662 43 1 0 4.966919 6.935403 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470071 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577722 28 C 6.799367 12.318275 9.330439 9.185359 9.085955 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916202 7.057577 7.002847 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048125 5.638171 2.759277 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417921 10.968208 8.861052 7.200733 7.077796 39 H 6.775662 12.967315 10.509122 9.480374 9.347538 40 H 7.177183 11.725251 8.239671 9.071439 9.014631 41 H 4.982830 9.439201 5.971165 6.622273 6.600847 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842387 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788625 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729695 38 H 11.179922 10.610661 9.459429 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496052 40 H 12.714399 11.289564 10.589822 4.864374 3.502419 41 H 10.255168 8.880070 8.148481 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078189 7.636934 5.700298 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122964 10.994119 8.713246 7.960497 8.632860 30 C 10.779412 9.622687 7.370888 6.585092 7.301244 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524368 9.870838 8.192007 7.386672 8.451995 39 H 13.684377 12.143330 10.262601 9.484600 10.438856 40 H 12.512099 11.533166 9.161732 8.448414 8.997725 41 H 10.077013 9.081152 6.733454 5.967472 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925711 9.174697 8.480112 7.460698 26 C 9.050946 10.091728 10.432536 9.805128 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513568 11.392124 11.470914 10.709933 9.815245 29 C 9.562304 10.378013 10.343703 9.514391 8.658688 30 C 8.234572 9.107462 9.142506 8.330752 7.408469 31 C 11.875216 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854199 7.743558 38 H 9.098353 10.206142 10.684460 10.143439 9.078613 39 H 11.160915 12.163149 12.472115 11.843018 10.861086 40 H 9.972166 10.691148 10.516762 9.626176 8.858101 41 H 7.563332 8.369347 8.292350 7.409964 6.523686 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130774 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563097 13.813036 14.034329 13.027063 11.697847 33 H 9.559088 10.911658 11.471527 10.771615 9.400152 34 H 9.041998 10.324283 10.700811 9.861372 8.512458 35 H 11.271558 12.297746 12.209852 11.065950 9.919746 36 H 6.274998 7.346105 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491163 9.599411 8.570656 7.283331 43 H 7.720240 8.969581 9.325621 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869527 0.000000 35 H 13.418125 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267145 7.078666 10.179997 38 H 4.588495 12.564328 9.291067 8.960900 11.552685 39 H 2.677953 14.697650 11.630430 11.140943 13.266527 40 H 2.681273 13.366640 11.397680 10.371522 11.180617 41 H 4.606704 10.950705 8.969358 7.953761 9.056013 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518636 10.425836 8.902733 43 H 3.318123 6.060722 7.687992 9.794568 9.031583 41 42 43 41 H 0.000000 42 H 6.540138 0.000000 43 H 6.661187 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282566109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000017 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2321 1621. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000161 -0.000000045 -0.000000124 2 9 -0.000000508 0.000000188 0.000000211 3 9 -0.000000295 0.000000137 0.000000065 4 8 -0.000000098 0.000000119 -0.000000136 5 1 -0.000000105 0.000000088 -0.000000059 6 7 -0.000000398 0.000000404 -0.000000361 7 7 -0.000000423 0.000000351 -0.000000229 8 7 -0.000000282 0.000000287 -0.000000275 9 7 0.000000166 -0.000000112 0.000000027 10 7 0.000000770 -0.000000573 0.000000291 11 6 -0.000000512 0.000000416 -0.000000289 12 6 -0.000000329 0.000000319 -0.000000335 13 6 -0.000000193 0.000000192 -0.000000200 14 6 -0.000000163 0.000000144 -0.000000097 15 6 -0.000000268 0.000000126 0.000000056 16 6 -0.000000324 0.000000158 0.000000085 17 6 -0.000000452 0.000000197 0.000000194 18 6 -0.000000500 0.000000191 0.000000268 19 6 -0.000000459 0.000000156 0.000000217 20 6 -0.000000341 0.000000158 0.000000122 21 6 -0.000000051 0.000000042 -0.000000025 22 6 0.000000080 -0.000000037 -0.000000011 23 6 0.000000313 -0.000000147 -0.000000076 24 6 0.000000292 -0.000000175 0.000000019 25 6 0.000000392 -0.000000255 0.000000060 26 6 0.000000532 -0.000000327 0.000000030 27 6 0.000000621 -0.000000413 0.000000095 28 6 0.000000590 -0.000000424 0.000000183 29 6 0.000000460 -0.000000352 0.000000210 30 6 0.000000365 -0.000000282 0.000000149 31 6 0.000000687 -0.000000503 0.000000252 32 1 -0.000000599 0.000000472 -0.000000287 33 1 -0.000000214 0.000000287 -0.000000379 34 1 -0.000000299 0.000000162 0.000000022 35 1 -0.000000583 0.000000183 0.000000358 36 1 -0.000000084 0.000000030 0.000000041 37 1 0.000000403 -0.000000186 -0.000000110 38 1 0.000000552 -0.000000310 -0.000000032 39 1 0.000000725 -0.000000456 0.000000072 40 1 0.000000432 -0.000000370 0.000000283 41 1 0.000000261 -0.000000229 0.000000182 42 1 -0.000000223 0.000000200 -0.000000177 43 1 -0.000000099 0.000000186 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 0.000000005 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 Trust test= 0.00D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.09449133D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 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-3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05912 -0.00000 0.00000 -0.00003 -0.00003 0.05909 D81 0.07002 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.180507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322857 7.730770 2 9 0 -0.341230 7.440002 1.383433 3 9 0 2.915610 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741367 4.992850 6 7 0 5.232852 6.059832 1.634853 7 7 0 4.966876 8.136999 2.516458 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244869 7.411632 1.444662 12 6 0 4.921533 5.954227 2.915365 13 6 0 4.395560 7.545143 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178644 17 6 0 0.434390 8.130195 2.248612 18 6 0 0.408378 9.530891 2.237433 19 6 0 1.238071 10.186546 3.120791 20 6 0 2.025766 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078958 6.425110 12.174335 27 6 0 0.735715 6.900969 13.432910 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760071 9.173038 12.568967 30 6 0 1.102862 8.687302 11.314416 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872771 0.493099 33 1 0 4.800231 5.041094 3.478766 34 1 0 1.170418 6.336584 3.133241 35 1 0 -0.299879 10.041778 1.588200 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589685 4.602991 9.983523 38 1 0 1.205074 5.356365 12.040285 39 1 0 0.594232 6.212616 14.258573 40 1 0 0.635137 10.238384 12.727934 41 1 0 1.248148 9.369640 10.485592 42 1 0 4.649535 8.594093 4.953660 43 1 0 4.966922 6.935412 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931172 8.470073 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694654 8.577718 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372442 8.115912 8.444486 8.373996 30 C 5.031517 10.112644 6.916199 7.057577 7.002852 31 C 8.226835 13.630185 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968186 8.861056 7.200733 7.077787 39 H 6.775663 12.967297 10.509124 9.480374 9.347532 40 H 7.177183 11.725269 8.239667 9.071439 9.014639 41 H 4.982830 9.439223 5.971160 6.622273 6.600856 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775007 5.096956 6.927518 13.765749 19 C 5.932626 4.297656 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030639 1.348712 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334415 10.550880 9.484358 3.731347 4.842387 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946393 10.140497 4.228176 3.520372 30 C 10.846859 9.624838 8.788619 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179933 10.610673 9.459442 4.089913 5.640755 39 H 13.449850 12.676772 11.608872 5.838483 3.496052 40 H 12.714391 11.289554 10.589812 4.864372 3.502419 41 H 10.255159 8.880059 8.148469 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552226 10.035718 8.145394 7.335104 8.309310 27 C 12.818399 11.359408 9.380815 8.594377 9.504698 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122959 10.994114 8.713240 7.960496 8.632863 30 C 10.779406 9.622681 7.370881 6.585090 7.301247 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524379 9.870850 8.192021 7.386675 8.451989 39 H 13.684385 12.143338 10.262612 9.484602 10.438851 40 H 12.512090 11.533157 9.161721 8.448412 8.997729 41 H 10.077003 9.081142 6.733440 5.967470 6.559670 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460697 26 C 9.050938 10.091718 10.432525 9.805120 8.779325 27 C 10.277078 11.255679 11.504883 10.834536 9.862494 28 C 10.513568 11.392124 11.470912 10.709932 9.815244 29 C 9.562310 10.378021 10.343710 9.514395 8.658689 30 C 8.234579 9.107471 9.142514 8.330756 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098340 10.206124 10.684443 10.143428 9.078607 39 H 11.160904 12.163134 12.472101 11.843008 10.861081 40 H 9.972177 10.691162 10.516776 9.626184 8.858104 41 H 7.563346 8.369365 8.292367 7.409975 6.523691 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563102 13.813041 14.034329 13.027058 11.697842 33 H 9.559094 10.911663 11.471527 10.771611 9.400147 34 H 9.041990 10.324276 10.700812 9.861379 8.512465 35 H 11.271545 12.297735 12.209850 11.065959 9.919756 36 H 6.275000 7.346106 7.333727 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342161 9.491171 9.599411 8.570648 7.283322 43 H 7.720252 8.969591 9.325621 8.504981 7.178289 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274453 3.869525 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564338 9.291079 8.960886 11.552665 39 H 2.677953 14.697658 11.630439 11.140932 13.266509 40 H 2.681273 13.366631 11.397672 10.371534 11.180634 41 H 4.606704 10.950695 8.969348 7.953775 9.056033 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518653 10.425848 8.902719 43 H 3.318123 6.060723 7.688014 9.794583 9.031567 41 42 43 41 H 0.000000 42 H 6.540120 0.000000 43 H 6.661167 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282784211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1963 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000000106 -0.000000281 2 9 -0.000000446 0.000000280 0.000000305 3 9 -0.000000441 0.000000014 -0.000000084 4 8 -0.000000032 0.000000117 -0.000000168 5 1 -0.000000172 0.000000084 -0.000000036 6 7 -0.000000466 0.000000432 -0.000000355 7 7 -0.000000430 0.000000367 -0.000000262 8 7 -0.000000317 0.000000278 -0.000000244 9 7 0.000000119 0.000000190 0.000000166 10 7 0.000000751 -0.000000550 0.000000352 11 6 -0.000000466 0.000000402 -0.000000295 12 6 -0.000000255 0.000000314 -0.000000374 13 6 -0.000000198 0.000000211 -0.000000261 14 6 -0.000000055 0.000000003 -0.000000276 15 6 -0.000000408 0.000000494 -0.000000082 16 6 -0.000000409 0.000000113 0.000000030 17 6 -0.000000411 0.000000287 0.000000167 18 6 -0.000000259 0.000000681 0.000000545 19 6 -0.000000431 -0.000001112 0.000000249 20 6 -0.000000471 0.000000739 -0.000000039 21 6 0.000000024 0.000000129 -0.000000190 22 6 0.000000058 -0.000000243 -0.000000025 23 6 0.000000270 -0.000000158 0.000000063 24 6 0.000000251 -0.000000362 0.000000192 25 6 0.000000410 -0.000000252 0.000000028 26 6 0.000000528 -0.000000324 0.000000043 27 6 0.000000642 -0.000000475 0.000000090 28 6 0.000000591 -0.000000415 0.000000172 29 6 0.000000453 -0.000000308 0.000000168 30 6 0.000000353 -0.000000278 0.000000165 31 6 0.000000674 -0.000000485 0.000000297 32 1 -0.000000605 0.000000465 -0.000000265 33 1 -0.000000217 0.000000276 -0.000000364 34 1 -0.000000289 0.000000145 0.000000031 35 1 -0.000000533 0.000000097 0.000000418 36 1 -0.000000086 0.000000188 0.000000064 37 1 0.000000382 -0.000000268 -0.000000056 38 1 0.000000580 -0.000000362 -0.000000036 39 1 0.000000732 -0.000000476 0.000000110 40 1 0.000000412 -0.000000335 0.000000292 41 1 0.000000254 -0.000000187 0.000000132 42 1 -0.000000219 0.000000243 -0.000000152 43 1 -0.000000082 0.000000146 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000790 RMS 0.000000104 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= 3.27D-11 DEPred=-1.18D-12 R=-2.77D+01 Trust test=-2.77D+01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.94485917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22375 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57694 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 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-3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D79 -3.08221 0.00000 0.00000 0.00008 0.00008 -3.08213 D80 0.05909 0.00000 0.00000 0.00008 0.00008 0.05917 D81 0.07000 0.00000 0.00000 0.00008 0.00008 0.07008 D82 -3.07189 0.00000 0.00000 0.00008 0.00008 -3.07181 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00795 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13994 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.413017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177163 5.322855 7.730767 2 9 0 -0.341231 7.440043 1.383432 3 9 0 2.915641 10.185425 4.810313 4 8 0 2.685846 5.923681 5.016323 5 1 0 1.734672 5.741377 4.992849 6 7 0 5.232841 6.059812 1.634851 7 7 0 4.966882 8.136979 2.516460 8 7 0 4.760960 7.180731 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068943 9.176325 15.990334 11 6 0 5.244870 7.411612 1.444663 12 6 0 4.921521 5.954207 2.915364 13 6 0 4.395560 7.545125 4.819534 14 6 0 2.882907 7.327502 5.122016 15 6 0 1.989010 8.115140 4.089764 16 6 0 1.184000 7.418098 3.178643 17 6 0 0.434397 8.130226 2.248611 18 6 0 0.408403 9.530922 2.237433 19 6 0 1.238104 10.186563 3.120792 20 6 0 2.025790 9.511057 4.009958 21 6 0 2.528756 7.836982 6.469165 22 6 0 2.184881 7.111528 7.599864 23 6 0 1.744774 5.481119 9.373386 24 6 0 1.628070 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.079043 6.425116 12.174356 27 6 0 0.735798 6.900974 13.432930 28 6 0 0.573056 8.281288 13.638890 29 6 0 0.759984 9.173030 12.568947 30 6 0 1.102777 8.687295 11.314396 31 6 0 0.218817 8.776015 14.936416 32 1 0 5.470380 7.872751 0.493102 33 1 0 4.800210 5.041075 3.478764 34 1 0 1.170402 6.336604 3.133239 35 1 0 -0.299848 10.041819 1.588202 36 1 0 2.529014 8.913007 6.599093 37 1 0 1.589657 4.602991 9.983519 38 1 0 1.205234 5.356377 12.040322 39 1 0 0.594383 6.212626 14.258610 40 1 0 0.634984 10.238371 12.727899 41 1 0 1.248000 9.369628 10.485558 42 1 0 4.649546 8.594071 4.953665 43 1 0 4.966915 6.935385 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149368 0.000000 3 F 5.720052 5.466979 0.000000 4 O 2.826297 4.965929 4.272905 0.000000 5 H 2.804845 4.496970 4.601910 0.968771 0.000000 6 N 6.858605 5.747915 5.698566 4.235571 4.859499 7 N 6.549109 5.472252 3.696685 4.043653 4.724256 8 N 5.320803 5.517167 3.773458 2.878881 3.682341 9 N 2.616333 7.704302 4.779057 4.227430 4.251597 10 N 9.386942 14.712254 11.615460 11.772743 11.661757 11 C 7.299920 5.586510 4.944386 4.638890 5.263155 12 C 5.578370 5.679004 5.051494 3.068095 3.810151 13 C 4.281944 5.852780 3.026785 2.364514 3.219296 14 C 3.364858 4.938092 2.875057 1.421520 1.962376 15 C 4.592294 3.634559 2.379898 2.479231 2.552450 16 C 5.108645 2.355758 3.649524 2.804620 2.531004 17 C 6.400985 1.351476 4.116156 4.195008 3.863698 18 C 7.142343 2.379716 3.651620 5.091283 4.869493 19 C 6.766784 3.613322 2.380885 4.884789 4.848800 20 C 5.604317 4.097625 1.373746 3.783875 3.906573 21 C 2.834800 5.853125 2.901147 2.407520 2.683587 22 C 1.793473 6.718125 4.214790 2.887323 2.979350 23 C 1.705932 8.486941 6.657557 4.479451 4.388273 24 C 2.575773 8.617745 6.112437 4.933779 4.880471 25 C 4.013219 9.846906 7.108288 6.396279 6.319811 26 C 4.708113 10.931208 8.470074 7.353277 7.243713 27 C 6.089553 12.109542 9.480974 8.694657 8.577726 28 C 6.799367 12.318274 9.330445 9.185361 9.085951 29 C 6.343519 11.372409 8.115923 8.444487 8.373979 30 C 5.031516 10.112609 6.916211 7.057577 7.002834 31 C 8.226834 13.630182 10.573422 10.612741 10.506253 32 H 8.350512 5.895316 5.523900 5.657918 6.224628 33 H 5.003930 6.048131 5.638171 2.759279 3.490043 34 H 4.814407 2.562116 4.546632 2.452158 2.032448 35 H 8.132362 2.610149 4.554338 6.133958 5.850188 36 H 3.780698 6.132785 2.228960 3.386123 3.642834 37 H 2.436854 9.259519 7.725534 5.255368 5.120912 38 H 4.417922 10.968251 8.861051 7.200737 7.077811 39 H 6.775663 12.967349 10.509124 9.480378 9.347548 40 H 7.177182 11.725211 8.239683 9.071438 9.014614 41 H 4.982829 9.439155 5.971177 6.622272 6.600826 42 H 4.952356 6.243894 2.357834 3.315273 4.078712 43 H 3.905425 6.751017 3.908961 2.546499 3.486441 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984401 6.056372 0.000000 10 N 15.617345 14.421687 13.570358 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586128 12 C 1.322038 2.219387 1.354248 6.824401 14.361115 13 C 3.612395 2.445578 1.448022 4.685407 12.139991 14 C 4.391986 3.433239 2.507802 3.796566 11.412796 15 C 4.557785 3.368009 2.990849 4.689533 12.123731 16 C 4.541073 3.907106 3.596373 5.630289 12.992331 17 C 5.261975 4.540398 4.593926 6.680199 13.790672 18 C 5.973852 4.775004 5.096957 6.927521 13.765750 19 C 5.932623 4.297650 4.643825 6.191731 12.975133 20 C 5.276115 3.573324 3.634119 5.083220 12.166733 21 C 5.817301 4.653852 3.798536 2.388277 9.959646 22 C 6.780674 5.884903 4.870827 1.342919 8.929899 23 C 8.508021 8.028264 6.846630 2.313014 7.792825 24 C 8.913048 8.074825 7.030638 1.348712 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334400 10.550863 9.484340 3.731346 4.842388 27 C 12.654075 11.772812 10.752125 4.874925 3.516411 28 C 13.066961 11.959723 11.055565 5.079744 2.596641 29 C 12.216916 10.946410 10.140515 4.228178 3.520372 30 C 10.846874 9.624855 8.788638 2.840131 4.845253 31 C 14.472381 13.311942 12.439171 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509017 33 H 2.150583 3.246295 2.140051 6.604109 14.048073 34 H 4.338800 4.246766 3.703481 5.833052 13.225161 35 H 6.816832 5.677017 6.109495 7.846722 14.429962 36 H 6.332069 4.818019 4.218407 2.561479 9.747519 37 H 9.224715 8.924780 7.692354 3.348816 7.729694 38 H 11.179904 10.610641 9.459408 4.089909 5.640756 39 H 13.449829 12.676749 11.608848 5.838482 3.496053 40 H 12.714415 11.289583 10.589842 4.864376 3.502419 41 H 10.255186 8.880092 8.148504 2.473928 5.663415 42 H 4.216305 2.499921 2.054591 4.798130 12.017122 43 H 3.995448 3.238786 2.082301 4.548018 11.828935 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371369 3.303211 1.557874 0.000000 15 C 4.253485 3.827332 2.578558 1.576379 0.000000 16 C 4.415586 4.022606 3.608708 2.582865 1.401446 17 C 4.929847 5.031292 4.758445 3.859537 2.409750 18 C 5.339605 5.798337 5.148597 4.393068 2.816716 19 C 5.154022 5.614499 4.453364 3.858044 2.406982 20 C 4.620701 4.715355 3.183726 2.596004 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547354 3.578455 2.583335 3.656010 23 C 8.879309 7.212599 5.659007 4.772696 5.908839 24 C 9.078189 7.636934 5.700298 4.821928 5.817311 25 C 10.441168 9.063233 7.018713 6.190331 7.090913 26 C 11.552212 10.035702 8.145373 7.335102 8.309323 27 C 12.818386 11.359395 9.380798 8.594376 9.504709 28 C 13.087450 11.803324 9.640254 8.875937 9.654964 29 C 12.122974 10.994130 8.713260 7.960500 8.632855 30 C 10.779422 9.622698 7.370903 6.585095 7.301238 31 C 14.462026 13.213013 11.014153 10.272196 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011454 33 H 3.155112 1.079790 2.869090 3.406476 4.210231 34 H 4.539628 3.776849 3.834808 2.805314 2.179048 35 H 6.138607 6.762590 6.222687 5.475882 3.899843 36 H 6.016495 5.296078 2.919233 2.195637 2.687922 37 H 9.703659 7.930065 6.572365 5.720985 6.872483 38 H 11.524350 9.870818 8.191982 7.386669 8.452009 39 H 13.684364 12.143316 10.262585 9.484600 10.438868 40 H 12.512116 11.533183 9.161754 8.448418 8.997715 41 H 10.077032 9.081173 6.733481 5.967477 6.559650 42 H 3.750429 3.346270 1.087561 2.180264 2.837984 43 H 4.116536 2.787522 1.092998 2.158359 3.509567 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439559 1.400982 0.000000 19 C 2.769598 2.373851 1.377894 0.000000 20 C 2.404198 2.746192 2.399620 1.366519 0.000000 21 C 3.579297 4.720743 5.027214 4.289279 3.017151 22 C 4.543451 5.721700 6.145324 5.514918 4.320935 23 C 6.514691 7.713448 8.313159 7.841738 6.714592 24 C 6.613582 7.707744 8.078415 7.443883 6.350737 25 C 7.919944 8.925713 9.174700 8.480116 7.460701 26 C 9.050960 10.091748 10.432556 9.805142 8.779337 27 C 10.277096 11.255705 11.504911 10.834556 9.862506 28 C 10.513568 11.392124 11.470915 10.709936 9.815248 29 C 9.562290 10.377996 10.343688 9.514383 8.658686 30 C 8.234558 9.107443 9.142490 8.330743 7.408466 31 C 11.875215 12.706058 12.722814 11.943097 11.099231 32 H 5.078572 5.339404 5.604983 5.492781 5.188210 33 H 4.337890 5.487846 6.402156 6.268397 5.287751 34 H 1.082532 2.131044 3.403935 3.850574 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967782 4.891509 4.889058 3.922623 2.704537 37 H 7.375346 8.579325 9.256442 8.854202 7.743563 38 H 9.098379 10.206176 10.684493 10.143461 9.078625 39 H 11.160935 12.163176 12.472143 11.843037 10.861098 40 H 9.972144 10.691117 10.516734 9.626159 8.858094 41 H 7.563304 8.369311 8.292315 7.409943 6.523677 42 H 4.067386 5.029906 5.122782 4.187289 2.935224 43 H 4.477123 5.718409 6.190236 5.500007 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820893 2.448940 0.000000 24 C 3.550266 2.240074 1.399801 0.000000 25 C 4.826485 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444939 6.358942 5.235302 4.284384 2.808248 29 C 6.490063 5.565241 4.981128 3.770229 2.428836 30 C 5.121788 4.177528 3.802531 2.488607 1.405620 31 C 8.826774 7.775661 6.643206 5.717480 4.241361 32 H 6.660913 7.866387 9.922676 10.077828 11.421353 33 H 4.681784 5.301905 6.654014 7.250963 8.699100 34 H 3.901879 4.645472 6.324650 6.650969 8.023769 35 H 6.056906 7.134463 9.251462 8.982976 10.017460 36 H 1.083841 2.089330 4.482142 3.886729 4.940216 37 H 4.867370 3.511248 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723823 2.752497 2.168449 39 H 8.188759 6.904824 5.071874 4.665337 3.412386 40 H 6.965974 6.202908 5.925862 4.637705 3.412164 41 H 4.485616 3.782061 4.074827 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226287 5.387281 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795318 2.418412 1.388288 0.000000 31 C 3.727693 2.458356 1.433113 2.460770 3.729381 32 H 12.563088 13.813029 14.034330 13.027072 11.697857 33 H 9.559078 10.911650 11.471529 10.771626 9.400163 34 H 9.042011 10.324293 10.700809 9.861356 8.512441 35 H 11.271581 12.297766 12.209853 11.065930 9.919725 36 H 6.274996 7.346103 7.333729 6.231873 4.931449 37 H 2.894931 4.231812 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159610 1.084363 2.150037 41 H 3.398638 3.878609 3.403459 2.148796 1.083347 42 H 8.342136 9.491151 9.599413 8.570672 7.283349 43 H 7.720221 8.969566 9.325623 8.505009 7.178319 31 32 33 34 35 31 C 0.000000 32 H 15.394938 0.000000 33 H 12.892507 4.169136 0.000000 34 H 12.090129 5.274456 3.869534 0.000000 35 H 13.418125 6.260961 7.388657 4.275206 0.000000 36 H 8.652556 6.856887 5.466868 4.527231 5.863933 37 H 6.620008 10.761941 7.267146 7.078667 10.180001 38 H 4.588496 12.564311 9.291047 8.960926 11.552725 39 H 2.677953 14.697638 11.630417 11.140962 13.266559 40 H 2.681273 13.366656 11.397698 10.371497 11.180581 41 H 4.606705 10.950722 8.969378 7.953731 9.055971 42 H 10.923359 4.592461 3.849912 4.529299 6.157825 43 H 10.701589 5.142284 2.792778 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559944 0.000000 38 H 6.633927 2.223918 0.000000 39 H 8.348835 4.675242 2.455015 0.000000 40 H 6.550283 6.340389 4.963045 4.307127 0.000000 41 H 4.117537 4.805164 4.304103 4.962841 2.481652 42 H 2.702926 7.112741 8.518607 10.425815 8.902761 43 H 3.318125 6.060721 7.687954 9.794542 9.031614 41 42 43 41 H 0.000000 42 H 6.540172 0.000000 43 H 6.661225 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1280140878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000065 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2682 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2354. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2470 2247. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 0.000000017 0.000000021 2 9 -0.000000536 0.000000127 0.000000155 3 9 0.000000004 0.000000347 0.000000344 4 8 -0.000000178 0.000000205 -0.000000100 5 1 -0.000000024 0.000000089 -0.000000079 6 7 -0.000000286 0.000000404 -0.000000407 7 7 -0.000000425 0.000000339 -0.000000191 8 7 -0.000000213 0.000000313 -0.000000369 9 7 0.000000186 -0.000000282 -0.000000023 10 7 0.000000791 -0.000000601 0.000000223 11 6 -0.000000577 0.000000401 -0.000000280 12 6 -0.000000453 0.000000325 -0.000000249 13 6 -0.000000194 0.000000162 -0.000000082 14 6 -0.000000256 0.000000193 -0.000000164 15 6 -0.000000144 -0.000000398 0.000000237 16 6 -0.000000268 0.000000211 0.000000078 17 6 -0.000000409 0.000000207 0.000000297 18 6 -0.000000717 -0.000000165 0.000000037 19 6 -0.000000578 0.000001061 0.000000068 20 6 -0.000000383 -0.000000284 0.000000161 21 6 -0.000000114 0.000000010 0.000000176 22 6 0.000000100 0.000000044 -0.000000010 23 6 0.000000347 -0.000000150 -0.000000175 24 6 0.000000336 -0.000000063 -0.000000168 25 6 0.000000369 -0.000000262 0.000000090 26 6 0.000000542 -0.000000327 0.000000008 27 6 0.000000603 -0.000000400 0.000000095 28 6 0.000000601 -0.000000482 0.000000154 29 6 0.000000469 -0.000000348 0.000000234 30 6 0.000000383 -0.000000297 0.000000117 31 6 0.000000678 -0.000000483 0.000000291 32 1 -0.000000595 0.000000474 -0.000000300 33 1 -0.000000208 0.000000299 -0.000000397 34 1 -0.000000305 0.000000216 0.000000028 35 1 -0.000000603 0.000000212 0.000000336 36 1 -0.000000091 -0.000000069 0.000000031 37 1 0.000000433 -0.000000094 -0.000000183 38 1 0.000000520 -0.000000241 -0.000000024 39 1 0.000000717 -0.000000430 0.000000041 40 1 0.000000449 -0.000000397 0.000000281 41 1 0.000000268 -0.000000262 0.000000232 42 1 -0.000000234 0.000000162 -0.000000205 43 1 -0.000000113 0.000000219 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001061 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000090 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= 2.32D-11 DEPred=-1.41D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.50625017D-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: 0.35752 0.64248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.38917 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22375 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57694 -0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62054 R32 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 0.00000 1.91092 A6 2.10906 0.00000 -0.00000 0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 -0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97282 0.00000 -0.00000 0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 -0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94565 -0.00000 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0.06700 0.00000 0.00000 -0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 -0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 -0.00000 0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 -0.00000 0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 0.00000 3.03264 D69 3.05700 0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 -0.00000 0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 -0.00000 -0.00001 -3.12582 D78 0.00566 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D79 -3.08213 -0.00000 -0.00005 -0.00000 -0.00005 -3.08218 D80 0.05917 -0.00000 -0.00005 -0.00000 -0.00005 0.05912 D81 0.07008 -0.00000 -0.00005 -0.00000 -0.00005 0.07003 D82 -3.07181 -0.00000 -0.00005 -0.00000 -0.00005 -3.07186 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00795 -0.00000 -0.00001 -0.00000 -0.00001 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 -0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.065925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341231 7.440017 1.383433 3 9 0 2.915622 10.185427 4.810311 4 8 0 2.685857 5.923681 5.016326 5 1 0 1.734685 5.741371 4.992851 6 7 0 5.232848 6.059825 1.634852 7 7 0 4.966878 8.136992 2.516458 8 7 0 4.760961 7.180743 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068939 9.176328 15.990334 11 6 0 5.244870 7.411624 1.444662 12 6 0 4.921529 5.954220 2.915364 13 6 0 4.395560 7.545137 4.819533 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089765 16 6 0 1.184001 7.418085 3.178644 17 6 0 0.434392 8.130207 2.248612 18 6 0 0.408387 9.530903 2.237433 19 6 0 1.238083 10.186552 3.120791 20 6 0 2.025775 9.511051 4.009957 21 6 0 2.528756 7.836983 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481119 9.373388 24 6 0 1.628073 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078988 6.425112 12.174343 27 6 0 0.735744 6.900971 13.432917 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760039 9.173035 12.568960 30 6 0 1.102831 8.687299 11.314409 31 6 0 0.218820 8.776017 14.936416 32 1 0 5.470376 7.872764 0.493100 33 1 0 4.800224 5.041087 3.478766 34 1 0 1.170412 6.336591 3.133240 35 1 0 -0.299868 10.041793 1.588202 36 1 0 2.529008 8.913009 6.599092 37 1 0 1.589676 4.602991 9.983522 38 1 0 1.205131 5.356369 12.040299 39 1 0 0.594285 6.212620 14.258586 40 1 0 0.635082 10.238380 12.727921 41 1 0 1.248095 9.369635 10.485580 42 1 0 4.649539 8.594085 4.953662 43 1 0 4.966920 6.935402 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720051 5.466979 0.000000 4 O 2.826296 4.965929 4.272905 0.000000 5 H 2.804844 4.496968 4.601909 0.968771 0.000000 6 N 6.858606 5.747913 5.698567 4.235571 4.859497 7 N 6.549110 5.472252 3.696688 4.043654 4.724255 8 N 5.320804 5.517166 3.773460 2.878881 3.682340 9 N 2.616333 7.704301 4.779055 4.227429 4.251599 10 N 9.386942 14.712256 11.615455 11.772743 11.661759 11 C 7.299921 5.586508 4.944388 4.638890 5.263153 12 C 5.578371 5.679001 5.051495 3.068094 3.810148 13 C 4.281946 5.852779 3.026786 2.364514 3.219296 14 C 3.364858 4.938091 2.875057 1.421520 1.962376 15 C 4.592292 3.634559 2.379899 2.479231 2.552449 16 C 5.108643 2.355758 3.649524 2.804620 2.531002 17 C 6.400982 1.351476 4.116156 4.195008 3.863696 18 C 7.142339 2.379716 3.651620 5.091283 4.869491 19 C 6.766781 3.613322 2.380885 4.884789 4.848799 20 C 5.604315 4.097625 1.373746 3.783875 3.906572 21 C 2.834800 5.853126 2.901146 2.407519 2.683588 22 C 1.793473 6.718124 4.214788 2.887322 2.979352 23 C 1.705932 8.486938 6.657556 4.479450 4.388273 24 C 2.575773 8.617743 6.112435 4.933778 4.880471 25 C 4.013219 9.846904 7.108286 6.396279 6.319812 26 C 4.708113 10.931184 8.470074 7.353276 7.243706 27 C 6.089554 12.109522 9.480973 8.694656 8.577720 28 C 6.799368 12.318274 9.330442 9.185360 9.085953 29 C 6.343520 11.372430 8.115917 8.444487 8.373989 30 C 5.031517 10.112631 6.916204 7.057578 7.002844 31 C 8.226835 13.630183 10.573418 10.612741 10.506256 32 H 8.350513 5.895315 5.523902 5.657919 6.224627 33 H 5.003930 6.048127 5.638171 2.759277 3.490040 34 H 4.814406 2.562116 4.546632 2.452158 2.032447 35 H 8.132358 2.610149 4.554338 6.133958 5.850185 36 H 3.780698 6.132787 2.228958 3.386123 3.642835 37 H 2.436854 9.259517 7.725532 5.255366 5.120912 38 H 4.417922 10.968209 8.861055 7.200735 7.077795 39 H 6.775663 12.967315 10.509125 9.480376 9.347537 40 H 7.177183 11.725247 8.239673 9.071439 9.014629 41 H 4.982830 9.439198 5.971167 6.622273 6.600844 42 H 4.952358 6.243892 2.357835 3.315273 4.078712 43 H 3.905428 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586126 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685407 12.139989 14 C 4.391986 3.433239 2.507802 3.796566 11.412795 15 C 4.557785 3.368010 2.990848 4.689532 12.123730 16 C 4.541071 3.907105 3.596372 5.630288 12.992332 17 C 5.261973 4.540398 4.593925 6.680198 13.790672 18 C 5.973852 4.775006 5.096957 6.927519 13.765749 19 C 5.932625 4.297653 4.643827 6.191729 12.975130 20 C 5.276116 3.573326 3.634120 5.083218 12.166730 21 C 5.817301 4.653852 3.798536 2.388277 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929899 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842388 27 C 12.654083 11.772821 10.752135 4.874926 3.516411 28 C 13.066961 11.959722 11.055564 5.079744 2.596641 29 C 12.216907 10.946400 10.140504 4.228177 3.520372 30 C 10.846865 9.624844 8.788626 2.840129 4.845253 31 C 14.472380 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509015 33 H 2.150583 3.246295 2.140051 6.604108 14.048072 34 H 4.338797 4.246765 3.703479 5.833053 13.225164 35 H 6.816832 5.677019 6.109495 7.846720 14.429961 36 H 6.332068 4.818020 4.218407 2.561478 9.747517 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179923 10.610662 9.459431 4.089912 5.640755 39 H 13.449843 12.676764 11.608864 5.838483 3.496053 40 H 12.714400 11.289564 10.589823 4.864373 3.502419 41 H 10.255169 8.880071 8.148482 2.473925 5.663415 42 H 4.216305 2.499920 2.054591 4.798130 12.017120 43 H 3.995449 3.238786 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578558 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154024 5.614500 4.453364 3.858045 2.406983 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656009 23 C 8.879310 7.212600 5.659008 4.772696 5.908837 24 C 9.078190 7.636935 5.700300 4.821927 5.817309 25 C 10.441168 9.063233 7.018714 6.190331 7.090912 26 C 11.552222 10.035713 8.145387 7.335104 8.309315 27 C 12.818395 11.359404 9.380809 8.594377 9.504702 28 C 13.087449 11.803323 9.640254 8.875936 9.654963 29 C 12.122965 10.994120 8.713247 7.960498 8.632860 30 C 10.779412 9.622688 7.370889 6.585092 7.301244 31 C 14.462025 13.213012 11.014151 10.272195 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138608 6.762589 6.222687 5.475882 3.899843 36 H 6.016495 5.296078 2.919233 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720984 6.872481 38 H 11.524369 9.870839 8.192008 7.386673 8.451996 39 H 13.684378 12.143331 10.262603 9.484602 10.438857 40 H 12.512099 11.533166 9.161733 8.448414 8.997724 41 H 10.077014 9.081153 6.733455 5.967472 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116536 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439559 1.400982 0.000000 19 C 2.769599 2.373852 1.377894 0.000000 20 C 2.404198 2.746192 2.399620 1.366519 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017151 22 C 4.543451 5.721699 6.145323 5.514916 4.320934 23 C 6.514689 7.713444 8.313155 7.841735 6.714589 24 C 6.613581 7.707741 8.078412 7.443880 6.350734 25 C 7.919943 8.925710 9.174697 8.480112 7.460698 26 C 9.050946 10.091729 10.432536 9.805128 8.779330 27 C 10.277084 11.255689 11.504893 10.834543 9.862499 28 C 10.513568 11.392124 11.470913 10.709933 9.815246 29 C 9.562302 10.378011 10.343702 9.514391 8.658688 30 C 8.234571 9.107461 9.142505 8.330751 7.408469 31 C 11.875216 12.706058 12.722812 11.943094 11.099228 32 H 5.078572 5.339404 5.604985 5.492784 5.188212 33 H 4.337887 5.487843 6.402154 6.268397 5.287751 34 H 1.082532 2.131044 3.403935 3.850575 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704537 37 H 7.375344 8.579322 9.256438 8.854199 7.743560 38 H 9.098354 10.206143 10.684461 10.143440 9.078614 39 H 11.160916 12.163149 12.472116 11.843019 10.861088 40 H 9.972165 10.691146 10.516760 9.626175 8.858100 41 H 7.563330 8.369345 8.292348 7.409964 6.523686 42 H 4.067385 5.029905 5.122782 4.187289 2.935224 43 H 4.477122 5.718408 6.190236 5.500008 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386728 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550266 2.240074 1.399801 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808249 29 C 6.490060 5.565240 4.981129 3.770230 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901880 4.645473 6.324648 6.650969 8.023769 35 H 6.056906 7.134462 9.251458 8.982972 10.017456 36 H 1.083841 2.089330 4.482142 3.886729 4.940216 37 H 4.867369 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071874 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637705 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130776 43 H 2.765979 3.475563 5.226290 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727693 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813037 14.034330 13.027063 11.697848 33 H 9.559089 10.911659 11.471528 10.771616 9.400153 34 H 9.041998 10.324282 10.700810 9.861370 8.512456 35 H 11.271558 12.297745 12.209850 11.065947 9.919744 36 H 6.274999 7.346105 7.333727 6.231869 4.931444 37 H 2.894930 4.231813 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159610 1.084363 2.150037 41 H 3.398638 3.878609 3.403459 2.148796 1.083347 42 H 8.342153 9.491164 9.599413 8.570657 7.283332 43 H 7.720241 8.969582 9.325622 8.504992 7.178300 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274454 3.869529 0.000000 35 H 13.418124 6.260963 7.388655 4.275206 0.000000 36 H 8.652554 6.856887 5.466867 4.527233 5.863933 37 H 6.620011 10.761941 7.267146 7.078666 10.179998 38 H 4.588496 12.564329 9.291068 8.960900 11.552686 39 H 2.677953 14.697652 11.630432 11.140943 13.266527 40 H 2.681273 13.366640 11.397681 10.371520 11.180614 41 H 4.606705 10.950705 8.969359 7.953759 9.056010 42 H 10.923358 4.592460 3.849912 4.529298 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559943 0.000000 38 H 6.633933 2.223912 0.000000 39 H 8.348839 4.675241 2.455015 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112742 8.518637 10.425837 8.902734 43 H 3.318124 6.060723 7.687993 9.794569 9.031584 41 42 43 41 H 0.000000 42 H 6.540139 0.000000 43 H 6.661188 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1281158021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2442 2287. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000000058 0.000000057 2 9 -0.000000588 0.000000086 0.000000106 3 9 -0.000000274 0.000000154 0.000000122 4 8 -0.000000187 0.000000116 -0.000000119 5 1 -0.000000026 0.000000105 -0.000000077 6 7 -0.000000407 0.000000388 -0.000000374 7 7 -0.000000420 0.000000370 -0.000000188 8 7 -0.000000296 0.000000262 -0.000000285 9 7 0.000000179 -0.000000363 0.000000029 10 7 0.000000784 -0.000000597 0.000000232 11 6 -0.000000501 0.000000388 -0.000000310 12 6 -0.000000329 0.000000329 -0.000000296 13 6 -0.000000133 0.000000203 -0.000000134 14 6 -0.000000231 0.000000067 0.000000075 15 6 -0.000000100 0.000000039 0.000000236 16 6 -0.000000328 0.000000074 0.000000078 17 6 -0.000000528 -0.000000011 0.000000159 18 6 -0.000000717 -0.000000118 0.000000001 19 6 -0.000000308 0.000001168 0.000000391 20 6 -0.000000176 -0.000000135 0.000000236 21 6 -0.000000137 0.000000022 0.000000227 22 6 0.000000121 0.000000026 -0.000000088 23 6 0.000000343 -0.000000075 -0.000000215 24 6 0.000000328 -0.000000044 -0.000000176 25 6 0.000000397 -0.000000263 0.000000064 26 6 0.000000546 -0.000000308 -0.000000003 27 6 0.000000633 -0.000000403 0.000000092 28 6 0.000000603 -0.000000446 0.000000135 29 6 0.000000456 -0.000000374 0.000000191 30 6 0.000000356 -0.000000310 0.000000156 31 6 0.000000680 -0.000000490 0.000000283 32 1 -0.000000596 0.000000487 -0.000000310 33 1 -0.000000210 0.000000309 -0.000000397 34 1 -0.000000302 0.000000143 0.000000019 35 1 -0.000000685 0.000000281 0.000000253 36 1 -0.000000073 -0.000000097 -0.000000000 37 1 0.000000421 -0.000000086 -0.000000173 38 1 0.000000555 -0.000000255 -0.000000018 39 1 0.000000737 -0.000000433 0.000000050 40 1 0.000000426 -0.000000405 0.000000279 41 1 0.000000243 -0.000000268 0.000000232 42 1 -0.000000229 0.000000183 -0.000000192 43 1 -0.000000136 0.000000222 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000093 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= -4.14D-11 DEPred=-2.07D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.02640212D-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: 0.74740 0.25260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 -0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 -0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 -0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.743222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177170 5.322857 7.730768 2 9 0 -0.341227 7.440022 1.383428 3 9 0 2.915623 10.185427 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734680 5.741373 4.992847 6 7 0 5.232847 6.059820 1.634855 7 7 0 4.966880 8.136988 2.516460 8 7 0 4.760960 7.180740 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068937 9.176324 15.990336 11 6 0 5.244872 7.411620 1.444665 12 6 0 4.921526 5.954216 2.915367 13 6 0 4.395558 7.545134 4.819535 14 6 0 2.882907 7.327504 5.122017 15 6 0 1.989006 8.115135 4.089764 16 6 0 1.184002 7.418088 3.178642 17 6 0 0.434395 8.130211 2.248609 18 6 0 0.408392 9.530907 2.237430 19 6 0 1.238087 10.186556 3.120790 20 6 0 2.025777 9.511053 4.009956 21 6 0 2.528753 7.836984 6.469165 22 6 0 2.184882 7.111530 7.599865 23 6 0 1.744780 5.481120 9.373386 24 6 0 1.628072 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079004 6.425113 12.174345 27 6 0 0.735760 6.900971 13.432920 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760026 9.173033 12.568958 30 6 0 1.102818 8.687298 11.314406 31 6 0 0.218822 8.776014 14.936417 32 1 0 5.470381 7.872758 0.493103 33 1 0 4.800217 5.041084 3.478768 34 1 0 1.170411 6.336594 3.133237 35 1 0 -0.299861 10.041798 1.588197 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589671 4.602993 9.983520 38 1 0 1.205159 5.356371 12.040303 39 1 0 0.594313 6.212620 14.258592 40 1 0 0.635058 10.238377 12.727917 41 1 0 1.248070 9.369634 10.485575 42 1 0 4.649538 8.594083 4.953663 43 1 0 4.966917 6.935399 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858603 5.747911 5.698569 4.235571 4.859495 7 N 6.549108 5.472251 3.696690 4.043655 4.724254 8 N 5.320802 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712261 11.615454 11.772741 11.661761 11 C 7.299919 5.586507 4.944390 4.638891 5.263152 12 C 5.578368 5.678999 5.051496 3.068093 3.810146 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479230 2.552447 16 C 5.108643 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718126 4.214786 2.887321 2.979354 23 C 1.705932 8.486940 6.657552 4.479447 4.388275 24 C 2.575772 8.617746 6.112432 4.933777 4.880473 25 C 4.013218 9.846908 7.108283 6.396277 6.319814 26 C 4.708112 10.931193 8.470071 7.353274 7.243709 27 C 6.089552 12.109531 9.480970 8.694654 8.577724 28 C 6.799367 12.318279 9.330440 9.185358 9.085955 29 C 6.343519 11.372430 8.115916 8.444486 8.373989 30 C 5.031517 10.112630 6.916204 7.057577 7.002845 31 C 8.226834 13.630188 10.573417 10.612739 10.506258 32 H 8.350511 5.895314 5.523905 5.657919 6.224626 33 H 5.003926 6.048124 5.638171 2.759276 3.490037 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259519 7.725528 5.255364 5.120914 38 H 4.417921 10.968222 8.861050 7.200732 7.077800 39 H 6.775662 12.967327 10.509121 9.480374 9.347541 40 H 7.177182 11.725244 8.239674 9.071438 9.014628 41 H 4.982830 9.439192 5.971168 6.622273 6.600843 42 H 4.952356 6.243891 2.357835 3.315273 4.078711 43 H 3.905425 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617341 14.421685 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091805 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685405 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596370 5.630290 12.992335 17 C 5.261972 4.540398 4.593924 6.680200 13.790677 18 C 5.973852 4.775006 5.096956 6.927521 13.765754 19 C 5.932626 4.297655 4.643828 6.191730 12.975133 20 C 5.276117 3.573328 3.634121 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508018 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336076 9.381712 8.394089 2.446095 5.404887 26 C 11.334404 10.550869 9.484346 3.731346 4.842388 27 C 12.654077 11.772817 10.752129 4.874925 3.516411 28 C 13.066958 11.959721 11.055562 5.079744 2.596641 29 C 12.216908 10.946402 10.140505 4.228177 3.520372 30 C 10.846866 9.624847 8.788628 2.840130 4.845253 31 C 14.472377 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604106 14.048068 34 H 4.338794 4.246765 3.703478 5.833055 13.225166 35 H 6.816831 5.677019 6.109494 7.846723 14.429968 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224711 8.924777 7.692351 3.348815 7.729694 38 H 11.179914 10.610653 9.459421 4.089910 5.640755 39 H 13.449835 12.676757 11.608856 5.838482 3.496053 40 H 12.714403 11.289569 10.589827 4.864374 3.502419 41 H 10.255173 8.880076 8.148487 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453365 3.858046 2.406984 20 C 4.620705 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656008 23 C 8.879307 7.212596 5.659005 4.772694 5.908836 24 C 9.078187 7.636931 5.700297 4.821926 5.817309 25 C 10.441166 9.063230 7.018711 6.190329 7.090912 26 C 11.552216 10.035706 8.145380 7.335101 8.309316 27 C 12.818390 11.359397 9.380804 8.594375 9.504704 28 C 13.087448 11.803320 9.640251 8.875935 9.654964 29 C 12.122967 10.994120 8.713249 7.960498 8.632860 30 C 10.779414 9.622688 7.370891 6.585092 7.301244 31 C 14.462024 13.213009 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919233 2.195637 2.687923 37 H 9.703656 7.930060 6.572363 5.720982 6.872480 38 H 11.524361 9.870829 8.191998 7.386670 8.451998 39 H 13.684371 12.143323 10.262595 9.484599 10.438860 40 H 12.512104 11.533169 9.161738 8.448416 8.997724 41 H 10.077019 9.081157 6.733461 5.967474 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027215 4.289280 3.017151 22 C 4.543451 5.721700 6.145324 5.514917 4.320933 23 C 6.514689 7.713446 8.313157 7.841736 6.714588 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174700 8.480114 7.460699 26 C 9.050951 10.091736 10.432543 9.805132 8.779331 27 C 10.277089 11.255695 11.504900 10.834548 9.862501 28 C 10.513570 11.392127 11.470917 10.709936 9.815247 29 C 9.562302 10.378011 10.343702 9.514391 8.658689 30 C 8.234570 9.107460 9.142505 8.330751 7.408469 31 C 11.875218 12.706062 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402569 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891510 4.889059 3.922623 2.704536 37 H 7.375344 8.579323 9.256439 8.854200 7.743559 38 H 9.098361 10.206152 10.684470 10.143445 9.078615 39 H 11.160922 12.163158 12.472125 11.843025 10.861090 40 H 9.972163 10.691143 10.516758 9.626174 8.858100 41 H 7.563327 8.369340 8.292343 7.409961 6.523685 42 H 4.067384 5.029904 5.122781 4.187289 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826483 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029810 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358941 5.235302 4.284383 2.808248 29 C 6.490061 5.565240 4.981128 3.770229 2.428835 30 C 5.121785 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681782 5.301902 6.654011 7.250959 8.699096 34 H 3.901881 4.645474 6.324650 6.650971 8.023772 35 H 6.056906 7.134463 9.251460 8.982975 10.017461 36 H 1.083841 2.089329 4.482140 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226286 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563093 13.813033 14.034329 13.027066 11.697850 33 H 9.559081 10.911652 11.471525 10.771616 9.400153 34 H 9.042003 10.324287 10.700813 9.861370 8.512456 35 H 11.271567 12.297755 12.209856 11.065949 9.919744 36 H 6.274997 7.346104 7.333728 6.231870 4.931445 37 H 2.894929 4.231811 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342146 9.491159 9.599411 8.570660 7.283335 43 H 7.720232 8.969574 9.325619 8.504993 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892502 4.169136 0.000000 34 H 12.090134 5.274453 3.869526 0.000000 35 H 13.418130 6.260963 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761938 7.267141 7.078667 10.180000 38 H 4.588496 12.564321 9.291057 8.960908 11.552698 39 H 2.677953 14.697645 11.630423 11.140950 13.266539 40 H 2.681273 13.366645 11.397683 10.371518 11.180612 41 H 4.606705 10.950710 8.969362 7.953756 9.056005 42 H 10.923357 4.592460 3.849912 4.529297 6.157824 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518626 10.425829 8.902741 43 H 3.318124 6.060719 7.687979 9.794558 9.031589 41 42 43 41 H 0.000000 42 H 6.540147 0.000000 43 H 6.661195 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282560110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 929 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000180 -0.000000067 -0.000000159 2 9 -0.000000464 0.000000238 0.000000268 3 9 -0.000000295 0.000000163 0.000000053 4 8 -0.000000067 0.000000112 -0.000000134 5 1 -0.000000143 0.000000068 -0.000000055 6 7 -0.000000450 0.000000404 -0.000000357 7 7 -0.000000423 0.000000313 -0.000000246 8 7 -0.000000311 0.000000293 -0.000000215 9 7 0.000000181 -0.000000102 -0.000000048 10 7 0.000000770 -0.000000571 0.000000295 11 6 -0.000000481 0.000000445 -0.000000289 12 6 -0.000000269 0.000000331 -0.000000364 13 6 -0.000000235 0.000000193 -0.000000252 14 6 -0.000000133 0.000000233 -0.000000040 15 6 -0.000000345 0.000000104 -0.000000036 16 6 -0.000000320 0.000000268 0.000000102 17 6 -0.000000416 0.000000237 0.000000201 18 6 -0.000000469 0.000000119 0.000000324 19 6 -0.000000526 0.000000119 0.000000130 20 6 -0.000000378 0.000000064 0.000000109 21 6 -0.000000030 0.000000009 -0.000000129 22 6 0.000000073 0.000000028 -0.000000029 23 6 0.000000305 -0.000000196 -0.000000057 24 6 0.000000282 -0.000000164 0.000000079 25 6 0.000000390 -0.000000263 0.000000097 26 6 0.000000512 -0.000000325 0.000000074 27 6 0.000000618 -0.000000360 0.000000101 28 6 0.000000580 -0.000000404 0.000000220 29 6 0.000000453 -0.000000383 0.000000256 30 6 0.000000361 -0.000000256 0.000000165 31 6 0.000000705 -0.000000532 0.000000177 32 1 -0.000000599 0.000000474 -0.000000289 33 1 -0.000000216 0.000000273 -0.000000365 34 1 -0.000000296 0.000000173 0.000000022 35 1 -0.000000545 0.000000178 0.000000398 36 1 -0.000000079 0.000000029 0.000000042 37 1 0.000000387 -0.000000240 -0.000000066 38 1 0.000000556 -0.000000346 -0.000000037 39 1 0.000000722 -0.000000462 0.000000068 40 1 0.000000436 -0.000000365 0.000000281 41 1 0.000000268 -0.000000212 0.000000157 42 1 -0.000000204 0.000000207 -0.000000167 43 1 -0.000000084 0.000000176 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000029 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= -3.05D-11 DEPred=-4.74D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.27445572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08221 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 -0.00005 -0.00005 0.06999 D82 -3.07185 -0.00000 0.00000 -0.00005 -0.00005 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.818676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322857 7.730771 2 9 0 -0.341230 7.439999 1.383434 3 9 0 2.915608 10.185428 4.810311 4 8 0 2.685865 5.923681 5.016328 5 1 0 1.734694 5.741367 4.992850 6 7 0 5.232853 6.059834 1.634852 7 7 0 4.966875 8.137000 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444661 12 6 0 4.921534 5.954228 2.915365 13 6 0 4.395560 7.545145 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989003 8.115130 4.089765 16 6 0 1.184002 7.418077 3.178644 17 6 0 0.434389 8.130193 2.248612 18 6 0 0.408376 9.530889 2.237433 19 6 0 1.238069 10.186545 3.120791 20 6 0 2.025764 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078951 6.425109 12.174334 27 6 0 0.735708 6.900969 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760077 9.173039 12.568968 30 6 0 1.102868 8.687302 11.314417 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872772 0.493099 33 1 0 4.800233 5.041096 3.478767 34 1 0 1.170419 6.336582 3.133241 35 1 0 -0.299882 10.041775 1.588201 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589688 4.602991 9.983524 38 1 0 1.205062 5.356364 12.040283 39 1 0 0.594219 6.212615 14.258570 40 1 0 0.635149 10.238386 12.727936 41 1 0 1.248160 9.369640 10.485595 42 1 0 4.649534 8.594095 4.953660 43 1 0 4.966923 6.935414 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859495 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944390 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863694 18 C 7.142337 2.379716 3.651620 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112433 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931169 8.470073 7.353274 7.243701 27 C 6.089553 12.109508 9.480972 8.694655 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372444 8.115911 8.444487 8.373996 30 C 5.031517 10.112647 6.916199 7.057578 7.002853 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895314 5.523905 5.657920 6.224625 33 H 5.003930 6.048123 5.638171 2.759276 3.490037 34 H 4.814405 2.562115 4.546632 2.452159 2.032446 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228957 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968181 8.861057 7.200734 7.077785 39 H 6.775663 12.967293 10.509124 9.480374 9.347530 40 H 7.177183 11.725273 8.239666 9.071439 9.014640 41 H 4.982830 9.439227 5.971159 6.622274 6.600858 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765748 19 C 5.932627 4.297656 4.643829 6.191727 12.975127 20 C 5.276117 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334416 10.550882 9.484360 3.731348 4.842387 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946392 10.140496 4.228176 3.520372 30 C 10.846858 9.624837 8.788618 2.840128 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246764 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429960 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179935 10.610676 9.459445 4.089913 5.640755 39 H 13.449852 12.676774 11.608874 5.838483 3.496053 40 H 12.714389 11.289552 10.589810 4.864372 3.502419 41 H 10.255157 8.880056 8.148466 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035720 8.145396 7.335104 8.309309 27 C 12.818400 11.359409 9.380816 8.594377 9.504697 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122958 10.994113 8.713239 7.960496 8.632863 30 C 10.779405 9.622680 7.370879 6.585090 7.301248 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138609 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930063 6.572365 5.720983 6.872479 38 H 11.524382 9.870853 8.192025 7.386676 8.451987 39 H 13.684387 12.143341 10.262614 9.484603 10.438850 40 H 12.512088 11.533155 9.161719 8.448412 8.997730 41 H 10.077001 9.081140 6.733437 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145321 5.514916 4.320932 23 C 6.514687 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050936 10.091716 10.432523 9.805119 8.779324 27 C 10.277076 11.255677 11.504881 10.834534 9.862494 28 C 10.513568 11.392123 11.470912 10.709931 9.815244 29 C 9.562311 10.378022 10.343711 9.514396 8.658689 30 C 8.234580 9.107472 9.142516 8.330757 7.408471 31 C 11.875216 12.706058 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604987 5.492788 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098337 10.206120 10.684439 10.143425 9.078606 39 H 11.160902 12.163131 12.472098 11.843006 10.861080 40 H 9.972179 10.691165 10.516778 9.626185 8.858104 41 H 7.563349 8.369369 8.292370 7.409978 6.523692 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820892 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901881 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071874 4.665338 3.412386 40 H 6.965966 6.202905 5.925865 4.637705 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813042 14.034329 13.027057 11.697842 33 H 9.559096 10.911664 11.471528 10.771610 9.400146 34 H 9.041989 10.324275 10.700812 9.861380 8.512467 35 H 11.271542 12.297731 12.209849 11.065960 9.919757 36 H 6.275000 7.346106 7.333726 6.231866 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342164 9.491173 9.599412 8.570646 7.283321 43 H 7.720255 8.969594 9.325622 8.504980 7.178287 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274452 3.869525 0.000000 35 H 13.418123 6.260964 7.388654 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620013 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564341 9.291082 8.960883 11.552660 39 H 2.677953 14.697660 11.630441 11.140930 13.266504 40 H 2.681273 13.366629 11.397670 10.371536 11.180637 41 H 4.606704 10.950693 8.969346 7.953778 9.056037 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702925 7.112742 8.518657 10.425852 8.902716 43 H 3.318123 6.060723 7.688019 9.794587 9.031564 41 42 43 41 H 0.000000 42 H 6.540117 0.000000 43 H 6.661162 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282476598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000039 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2699 594. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000180 -0.000000056 -0.000000143 2 9 -0.000000499 0.000000199 0.000000226 3 9 -0.000000314 0.000000141 0.000000075 4 8 -0.000000146 0.000000113 -0.000000149 5 1 -0.000000083 0.000000090 -0.000000062 6 7 -0.000000474 0.000000390 -0.000000358 7 7 -0.000000426 0.000000354 -0.000000221 8 7 -0.000000335 0.000000291 -0.000000249 9 7 0.000000170 -0.000000130 0.000000040 10 7 0.000000772 -0.000000578 0.000000281 11 6 -0.000000463 0.000000406 -0.000000283 12 6 -0.000000248 0.000000319 -0.000000354 13 6 -0.000000172 0.000000216 -0.000000218 14 6 -0.000000144 0.000000075 0.000000003 15 6 -0.000000280 0.000000204 0.000000025 16 6 -0.000000360 0.000000131 0.000000079 17 6 -0.000000476 0.000000115 0.000000158 18 6 -0.000000526 0.000000152 0.000000228 19 6 -0.000000410 0.000000254 0.000000279 20 6 -0.000000294 0.000000130 0.000000128 21 6 -0.000000056 0.000000020 0.000000001 22 6 0.000000078 -0.000000011 -0.000000011 23 6 0.000000300 -0.000000136 -0.000000062 24 6 0.000000286 -0.000000145 -0.000000041 25 6 0.000000404 -0.000000263 0.000000069 26 6 0.000000531 -0.000000327 0.000000032 27 6 0.000000639 -0.000000432 0.000000080 28 6 0.000000592 -0.000000415 0.000000172 29 6 0.000000455 -0.000000353 0.000000182 30 6 0.000000356 -0.000000273 0.000000153 31 6 0.000000677 -0.000000489 0.000000285 32 1 -0.000000601 0.000000477 -0.000000289 33 1 -0.000000212 0.000000297 -0.000000386 34 1 -0.000000292 0.000000157 0.000000028 35 1 -0.000000602 0.000000207 0.000000341 36 1 -0.000000076 0.000000029 0.000000034 37 1 0.000000399 -0.000000177 -0.000000110 38 1 0.000000573 -0.000000310 -0.000000033 39 1 0.000000733 -0.000000456 0.000000074 40 1 0.000000422 -0.000000371 0.000000282 41 1 0.000000250 -0.000000235 0.000000183 42 1 -0.000000216 0.000000204 -0.000000171 43 1 -0.000000110 0.000000188 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 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 0.000000017 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= 5.28D-11 DEPred=-3.82D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.08621325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 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-3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 -0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00006 0.00006 -3.08216 D80 0.05908 0.00000 0.00000 0.00006 0.00006 0.05914 D81 0.06999 0.00000 0.00000 0.00006 0.00006 0.07005 D82 -3.07190 0.00000 0.00000 0.00006 0.00006 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.230511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322856 7.730768 2 9 0 -0.341229 7.440027 1.383430 3 9 0 2.915628 10.185426 4.810314 4 8 0 2.685851 5.923681 5.016326 5 1 0 1.734679 5.741374 4.992847 6 7 0 5.232845 6.059819 1.634853 7 7 0 4.966881 8.136986 2.516460 8 7 0 4.760960 7.180738 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176325 15.990335 11 6 0 5.244871 7.411618 1.444664 12 6 0 4.921525 5.954214 2.915366 13 6 0 4.395559 7.545132 4.819534 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115136 4.089764 16 6 0 1.184001 7.418090 3.178643 17 6 0 0.434395 8.130214 2.248610 18 6 0 0.408394 9.530910 2.237432 19 6 0 1.238091 10.186558 3.120792 20 6 0 2.025780 9.511053 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599864 23 6 0 1.744778 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079013 6.425114 12.174348 27 6 0 0.735770 6.900972 13.432923 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760015 9.173033 12.568955 30 6 0 1.102807 8.687298 11.314403 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470380 7.872757 0.493102 33 1 0 4.800216 5.041082 3.478766 34 1 0 1.170409 6.336596 3.133238 35 1 0 -0.299859 10.041803 1.588200 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589666 4.602992 9.983520 38 1 0 1.205178 5.356373 12.040308 39 1 0 0.594331 6.212622 14.258596 40 1 0 0.635039 10.238376 12.727912 41 1 0 1.248052 9.369633 10.485570 42 1 0 4.649541 8.594079 4.953664 43 1 0 4.966917 6.935395 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251600 10 N 9.386941 14.712258 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.679000 5.051496 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479230 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931196 8.470071 7.353274 7.243711 27 C 6.089552 12.109532 9.480970 8.694655 8.577725 28 C 6.799367 12.318276 9.330441 9.185359 9.085955 29 C 6.343519 11.372423 8.115917 8.444486 8.373987 30 C 5.031517 10.112623 6.916205 7.057577 7.002842 31 C 8.226834 13.630185 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003928 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968228 8.861050 7.200733 7.077803 39 H 6.775662 12.967331 10.509121 9.480375 9.347543 40 H 7.177182 11.725235 8.239676 9.071438 9.014625 41 H 4.982830 9.439182 5.971169 6.622272 6.600839 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907105 3.596371 5.630289 12.992333 17 C 5.261973 4.540398 4.593924 6.680199 13.790674 18 C 5.973852 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297654 4.643828 6.191729 12.975132 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334403 10.550868 9.484344 3.731346 4.842387 27 C 12.654077 11.772815 10.752128 4.874925 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833054 13.225164 35 H 6.816831 5.677018 6.109495 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692353 3.348816 7.729694 38 H 11.179912 10.610650 9.459417 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496052 40 H 12.714406 11.289573 10.589831 4.864375 3.502419 41 H 10.255176 8.880080 8.148491 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552215 10.035706 8.145379 7.335101 8.309317 27 C 12.818389 11.359397 9.380802 8.594375 9.504704 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122968 10.994123 8.713252 7.960498 8.632858 30 C 10.779416 9.622691 7.370894 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524358 9.870827 8.191994 7.386669 8.452000 39 H 13.684370 12.143322 10.262592 9.484599 10.438861 40 H 12.512106 11.533173 9.161742 8.448416 8.997721 41 H 10.077022 9.081161 6.733466 5.967474 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841736 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480114 7.460699 26 C 9.050952 10.091738 10.432545 9.805134 8.779332 27 C 10.277090 11.255697 11.504901 10.834549 9.862501 28 C 10.513569 11.392125 11.470915 10.709935 9.815247 29 C 9.562298 10.378006 10.343697 9.514388 8.658687 30 C 8.234566 9.107454 9.142500 8.330748 7.408467 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375344 8.579322 9.256438 8.854200 7.743559 38 H 9.098365 10.206157 10.684474 10.143448 9.078617 39 H 11.160924 12.163161 12.472128 11.843027 10.861091 40 H 9.972157 10.691136 10.516751 9.626169 8.858098 41 H 7.563320 8.369332 8.292335 7.409955 6.523682 42 H 4.067384 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284384 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866386 9.922675 10.077828 11.421352 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645473 6.324649 6.650969 8.023770 35 H 6.056906 7.134462 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637705 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939009 7.130773 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563092 13.813032 14.034329 13.027067 11.697851 33 H 9.559081 10.911652 11.471526 10.771619 9.400156 34 H 9.042004 10.324288 10.700811 9.861366 8.512451 35 H 11.271569 12.297756 12.209854 11.065942 9.919738 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284419 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342144 9.491156 9.599412 8.570663 7.283339 43 H 7.720230 8.969572 9.325620 8.504998 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869528 0.000000 35 H 13.418127 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856887 5.466867 4.527233 5.863934 37 H 6.620009 10.761939 7.267144 7.078666 10.179998 38 H 4.588496 12.564319 9.291055 8.960911 11.552703 39 H 2.677953 14.697644 11.630422 11.140952 13.266542 40 H 2.681273 13.366647 11.397687 10.371513 11.180603 41 H 4.606705 10.950713 8.969367 7.953749 9.055995 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117532 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518621 10.425825 8.902746 43 H 3.318124 6.060721 7.687973 9.794554 9.031596 41 42 43 41 H 0.000000 42 H 6.540153 0.000000 43 H 6.661204 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282414005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000049 -0.000000103 2 9 -0.000000518 0.000000177 0.000000198 3 9 -0.000000269 0.000000152 0.000000074 4 8 -0.000000072 0.000000119 -0.000000124 5 1 -0.000000121 0.000000082 -0.000000061 6 7 -0.000000353 0.000000410 -0.000000362 7 7 -0.000000424 0.000000333 -0.000000234 8 7 -0.000000255 0.000000296 -0.000000269 9 7 0.000000164 -0.000000121 0.000000016 10 7 0.000000771 -0.000000571 0.000000293 11 6 -0.000000538 0.000000428 -0.000000294 12 6 -0.000000373 0.000000322 -0.000000339 13 6 -0.000000210 0.000000187 -0.000000202 14 6 -0.000000175 0.000000220 -0.000000134 15 6 -0.000000276 0.000000068 0.000000054 16 6 -0.000000277 0.000000185 0.000000118 17 6 -0.000000435 0.000000267 0.000000211 18 6 -0.000000497 0.000000173 0.000000287 19 6 -0.000000511 0.000000176 0.000000149 20 6 -0.000000364 0.000000091 0.000000136 21 6 -0.000000040 0.000000033 -0.000000063 22 6 0.000000079 -0.000000026 0.000000004 23 6 0.000000323 -0.000000157 -0.000000086 24 6 0.000000299 -0.000000184 0.000000042 25 6 0.000000383 -0.000000257 0.000000063 26 6 0.000000530 -0.000000328 0.000000025 27 6 0.000000608 -0.000000396 0.000000101 28 6 0.000000587 -0.000000427 0.000000194 29 6 0.000000467 -0.000000355 0.000000233 30 6 0.000000374 -0.000000290 0.000000144 31 6 0.000000693 -0.000000513 0.000000228 32 1 -0.000000597 0.000000470 -0.000000287 33 1 -0.000000215 0.000000280 -0.000000373 34 1 -0.000000303 0.000000165 0.000000016 35 1 -0.000000565 0.000000173 0.000000372 36 1 -0.000000088 0.000000027 0.000000045 37 1 0.000000405 -0.000000181 -0.000000115 38 1 0.000000541 -0.000000306 -0.000000029 39 1 0.000000720 -0.000000456 0.000000070 40 1 0.000000436 -0.000000367 0.000000285 41 1 0.000000267 -0.000000225 0.000000181 42 1 -0.000000224 0.000000191 -0.000000180 43 1 -0.000000090 0.000000184 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000307 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 0.000000018 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= 4.59D-11 DEPred=-5.23D-12 R=-8.78D+00 Trust test=-8.78D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.33935954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 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D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 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-3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05699 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00008 -0.00008 -3.08224 D80 0.05914 -0.00000 0.00000 -0.00008 -0.00008 0.05906 D81 0.07005 -0.00000 0.00000 -0.00009 -0.00009 0.06996 D82 -3.07184 -0.00000 0.00000 -0.00009 -0.00009 -3.07193 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.140382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177190 5.322857 7.730772 2 9 0 -0.341230 7.439985 1.383434 3 9 0 2.915598 10.185428 4.810309 4 8 0 2.685871 5.923681 5.016330 5 1 0 1.734701 5.741363 4.992851 6 7 0 5.232857 6.059841 1.634852 7 7 0 4.966873 8.137007 2.516456 8 7 0 4.760963 7.180758 3.466585 9 7 0 1.865841 7.708021 8.759968 10 7 0 -0.068935 9.176331 15.990334 11 6 0 5.244869 7.411640 1.444661 12 6 0 4.921539 5.954235 2.915365 13 6 0 4.395560 7.545151 4.819532 14 6 0 2.882911 7.327506 5.122018 15 6 0 1.989001 8.115126 4.089765 16 6 0 1.184002 7.418069 3.178645 17 6 0 0.434386 8.130183 2.248613 18 6 0 0.408368 9.530879 2.237433 19 6 0 1.238058 10.186538 3.120790 20 6 0 2.025757 9.511044 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744796 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078922 6.425107 12.174327 27 6 0 0.735678 6.900967 13.432901 28 6 0 0.573060 8.281291 13.638889 29 6 0 0.760107 9.173041 12.568975 30 6 0 1.102898 8.687304 11.314424 31 6 0 0.218824 8.776020 14.936415 32 1 0 5.470372 7.872780 0.493098 33 1 0 4.800240 5.041103 3.478767 34 1 0 1.170423 6.336575 3.133242 35 1 0 -0.299893 10.041761 1.588201 36 1 0 2.529000 8.913010 6.599091 37 1 0 1.589698 4.602990 9.983525 38 1 0 1.205006 5.356359 12.040271 39 1 0 0.594166 6.212612 14.258558 40 1 0 0.635202 10.238390 12.727948 41 1 0 1.248212 9.369644 10.485607 42 1 0 4.649530 8.594102 4.953658 43 1 0 4.966926 6.935423 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601907 0.968771 0.000000 6 N 6.858607 5.747909 5.698569 4.235572 4.859494 7 N 6.549112 5.472251 3.696690 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615449 11.772742 11.661764 11 C 7.299923 5.586506 4.944390 4.638891 5.263151 12 C 5.578372 5.678996 5.051495 3.068093 3.810144 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116155 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486933 6.657552 4.479448 4.388274 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108282 6.396278 6.319814 26 C 4.708113 10.931156 8.470074 7.353274 7.243697 27 C 6.089554 12.109497 9.480972 8.694654 8.577714 28 C 6.799369 12.318275 9.330436 9.185359 9.085957 29 C 6.343520 11.372456 8.115908 8.444487 8.374001 30 C 5.031518 10.112658 6.916196 7.057578 7.002858 31 C 8.226836 13.630185 10.573412 10.612740 10.506260 32 H 8.350514 5.895314 5.523905 5.657920 6.224625 33 H 5.003931 6.048121 5.638170 2.759275 3.490035 34 H 4.814404 2.562115 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417923 10.968158 8.861059 7.200733 7.077777 39 H 6.775663 12.967275 10.509125 9.480374 9.347525 40 H 7.177184 11.725292 8.239661 9.071439 9.014648 41 H 4.982831 9.439250 5.971154 6.622274 6.600868 42 H 4.952360 6.243891 2.357835 3.315272 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421682 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586123 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261971 4.540399 4.593923 6.680197 13.790673 18 C 5.973852 4.775008 5.096957 6.927517 13.765747 19 C 5.932627 4.297657 4.643829 6.191727 12.975126 20 C 5.276117 3.573329 3.634121 5.083216 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792828 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334422 10.550888 9.484366 3.731348 4.842388 27 C 12.654093 11.772832 10.752147 4.874927 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216896 10.946386 10.140490 4.228175 3.520372 30 C 10.846853 9.624830 8.788611 2.840127 4.845253 31 C 14.472378 13.311938 12.439167 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846718 14.429960 36 H 6.332068 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924780 7.692354 3.348816 7.729700 38 H 11.179946 10.610687 9.459458 4.089915 5.640754 39 H 13.449860 12.676782 11.608884 5.838484 3.496053 40 H 12.714381 11.289541 10.589800 4.864371 3.502419 41 H 10.255147 8.880045 8.148454 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608706 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552234 10.035726 8.145403 7.335105 8.309305 27 C 12.818405 11.359414 9.380823 8.594378 9.504693 28 C 13.087448 11.803323 9.640252 8.875935 9.654961 29 C 12.122953 10.994108 8.713232 7.960494 8.632865 30 C 10.779400 9.622675 7.370872 6.585089 7.301251 31 C 14.462023 13.213010 11.014149 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776840 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687924 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524393 9.870865 8.192039 7.386678 8.451981 39 H 13.684395 12.143349 10.262624 9.484604 10.438845 40 H 12.512079 11.533146 9.161707 8.448409 8.997735 41 H 10.076991 9.081129 6.733422 5.967467 6.559678 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613579 7.707738 8.078408 7.443876 6.350731 25 C 7.919942 8.925708 9.174693 8.480108 7.460695 26 C 9.050929 10.091705 10.432513 9.805112 8.779320 27 C 10.277070 11.255668 11.504872 10.834528 9.862490 28 C 10.513568 11.392123 11.470911 10.709929 9.815242 29 C 9.562317 10.378031 10.343719 9.514400 8.658691 30 C 8.234588 9.107482 9.142524 8.330762 7.408473 31 C 11.875216 12.706058 12.722810 11.943090 11.099225 32 H 5.078572 5.339405 5.604987 5.492789 5.188215 33 H 4.337882 5.487839 6.402151 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098324 10.206102 10.684422 10.143414 9.078601 39 H 11.160892 12.163116 12.472083 11.842996 10.861075 40 H 9.972190 10.691180 10.516793 9.626194 8.858107 41 H 7.563363 8.369387 8.292388 7.409989 6.523697 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565238 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488606 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301903 6.654016 7.250964 8.699101 34 H 3.901882 4.645474 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251452 8.982968 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874216 2.723820 2.752500 2.168450 39 H 8.188764 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563109 13.813047 14.034328 13.027052 11.697836 33 H 9.559102 10.911670 11.471528 10.771605 9.400140 34 H 9.041982 10.324269 10.700812 9.861387 8.512475 35 H 11.271530 12.297720 12.209848 11.065969 9.919768 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342172 9.491180 9.599411 8.570637 7.283311 43 H 7.720266 8.969603 9.325622 8.504970 7.178276 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418122 6.260965 7.388652 4.275206 0.000000 36 H 8.652552 6.856887 5.466865 4.527235 5.863935 37 H 6.620014 10.761941 7.267145 7.078665 10.179993 38 H 4.588495 12.564351 9.291094 8.960869 11.552639 39 H 2.677953 14.697668 11.630450 11.140920 13.266487 40 H 2.681273 13.366620 11.397661 10.371548 11.180654 41 H 4.606705 10.950684 8.969335 7.953793 9.056059 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340399 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518674 10.425863 8.902701 43 H 3.318123 6.060724 7.688040 9.794602 9.031547 41 42 43 41 H 0.000000 42 H 6.540098 0.000000 43 H 6.661142 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282830977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000070 -0.000041 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1129 481. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000190 -0.000000053 -0.000000141 2 9 -0.000000487 0.000000213 0.000000246 3 9 -0.000000283 0.000000175 0.000000105 4 8 -0.000000146 0.000000134 -0.000000151 5 1 -0.000000094 0.000000074 -0.000000059 6 7 -0.000000531 0.000000404 -0.000000375 7 7 -0.000000427 0.000000334 -0.000000218 8 7 -0.000000375 0.000000298 -0.000000221 9 7 0.000000168 -0.000000092 0.000000043 10 7 0.000000763 -0.000000570 0.000000305 11 6 -0.000000423 0.000000398 -0.000000292 12 6 -0.000000182 0.000000327 -0.000000353 13 6 -0.000000190 0.000000220 -0.000000230 14 6 -0.000000112 0.000000059 -0.000000008 15 6 -0.000000315 0.000000217 -0.000000002 16 6 -0.000000373 0.000000151 0.000000082 17 6 -0.000000443 0.000000142 0.000000167 18 6 -0.000000504 0.000000187 0.000000263 19 6 -0.000000423 0.000000139 0.000000255 20 6 -0.000000364 0.000000127 0.000000056 21 6 -0.000000043 0.000000017 -0.000000022 22 6 0.000000079 -0.000000020 -0.000000054 23 6 0.000000290 -0.000000146 -0.000000045 24 6 0.000000279 -0.000000179 -0.000000039 25 6 0.000000409 -0.000000271 0.000000096 26 6 0.000000518 -0.000000319 0.000000064 27 6 0.000000638 -0.000000364 0.000000093 28 6 0.000000581 -0.000000404 0.000000215 29 6 0.000000438 -0.000000390 0.000000238 30 6 0.000000345 -0.000000253 0.000000176 31 6 0.000000715 -0.000000541 0.000000144 32 1 -0.000000603 0.000000479 -0.000000288 33 1 -0.000000214 0.000000289 -0.000000377 34 1 -0.000000290 0.000000164 0.000000030 35 1 -0.000000591 0.000000194 0.000000357 36 1 -0.000000070 0.000000039 0.000000033 37 1 0.000000391 -0.000000192 -0.000000095 38 1 0.000000580 -0.000000324 -0.000000038 39 1 0.000000736 -0.000000452 0.000000059 40 1 0.000000425 -0.000000381 0.000000273 41 1 0.000000250 -0.000000227 0.000000171 42 1 -0.000000204 0.000000213 -0.000000163 43 1 -0.000000109 0.000000182 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000307 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 0.000000017 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= -5.91D-11 DEPred=-1.14D-11 R= 5.18D+00 Trust test= 5.18D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.05343016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53539 0.46461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 -0.00000 0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 -0.00000 0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 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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=-6.733348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322856 7.730770 2 9 0 -0.341230 7.440004 1.383434 3 9 0 2.915613 10.185427 4.810312 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992850 6 7 0 5.232851 6.059831 1.634852 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444662 12 6 0 4.921533 5.954225 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178645 17 6 0 0.434390 8.130197 2.248612 18 6 0 0.408380 9.530893 2.237434 19 6 0 1.238073 10.186547 3.120792 20 6 0 2.025768 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078964 6.425110 12.174336 27 6 0 0.735720 6.900970 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760065 9.173038 12.568965 30 6 0 1.102856 8.687301 11.314414 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872770 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170417 6.336585 3.133241 35 1 0 -0.299878 10.041781 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205085 5.356366 12.040288 39 1 0 0.594241 6.212617 14.258575 40 1 0 0.635127 10.238384 12.727931 41 1 0 1.248138 9.369639 10.485590 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931173 8.470072 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694655 8.577719 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373995 30 C 5.031517 10.112641 6.916200 7.057577 7.002851 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759276 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968189 8.861055 7.200733 7.077789 39 H 6.775663 12.967299 10.509123 9.480374 9.347533 40 H 7.177183 11.725264 8.239668 9.071439 9.014637 41 H 4.982830 9.439217 5.971161 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643829 6.191727 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140498 4.228176 3.520372 30 C 10.846861 9.624839 8.788620 2.840128 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179931 10.610671 9.459440 4.089913 5.640755 39 H 13.449849 12.676770 11.608871 5.838483 3.496052 40 H 12.714393 11.289556 10.589814 4.864373 3.502419 41 H 10.255161 8.880061 8.148471 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145392 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622683 7.370883 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872479 38 H 11.524377 9.870848 8.192019 7.386674 8.451989 39 H 13.684384 12.143337 10.262610 9.484602 10.438852 40 H 12.512092 11.533159 9.161723 8.448413 8.997728 41 H 10.077005 9.081144 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050939 10.091719 10.432526 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562308 10.378018 10.343708 9.514393 8.658689 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743558 38 H 9.098342 10.206126 10.684445 10.143429 9.078608 39 H 11.160906 12.163136 12.472103 11.843009 10.861082 40 H 9.972174 10.691158 10.516772 9.626181 8.858103 41 H 7.563342 8.369360 8.292362 7.409972 6.523690 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563101 13.813040 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771612 9.400148 34 H 9.041991 10.324277 10.700811 9.861377 8.512463 35 H 11.271546 12.297735 12.209849 11.065955 9.919752 36 H 6.274999 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491170 9.599412 8.570649 7.283324 43 H 7.720250 8.969590 9.325622 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418123 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078665 10.179994 38 H 4.588495 12.564337 9.291077 8.960888 11.552668 39 H 2.677953 14.697657 11.630438 11.140934 13.266511 40 H 2.681273 13.366633 11.397674 10.371531 11.180629 41 H 4.606704 10.950697 8.969350 7.953772 9.056028 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518650 10.425846 8.902722 43 H 3.318123 6.060724 7.688010 9.794581 9.031571 41 42 43 41 H 0.000000 42 H 6.540124 0.000000 43 H 6.661171 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282693669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000032 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000165 -0.000000035 -0.000000125 2 9 -0.000000506 0.000000191 0.000000215 3 9 -0.000000327 0.000000116 0.000000044 4 8 -0.000000115 0.000000110 -0.000000138 5 1 -0.000000094 0.000000093 -0.000000060 6 7 -0.000000422 0.000000398 -0.000000351 7 7 -0.000000427 0.000000354 -0.000000227 8 7 -0.000000297 0.000000280 -0.000000266 9 7 0.000000168 -0.000000118 0.000000026 10 7 0.000000768 -0.000000569 0.000000300 11 6 -0.000000495 0.000000415 -0.000000293 12 6 -0.000000304 0.000000317 -0.000000344 13 6 -0.000000179 0.000000212 -0.000000206 14 6 -0.000000162 0.000000102 -0.000000061 15 6 -0.000000272 0.000000184 0.000000044 16 6 -0.000000339 0.000000140 0.000000078 17 6 -0.000000465 0.000000145 0.000000175 18 6 -0.000000513 0.000000189 0.000000251 19 6 -0.000000417 0.000000186 0.000000265 20 6 -0.000000304 0.000000175 0.000000139 21 6 -0.000000055 0.000000038 -0.000000001 22 6 0.000000085 -0.000000032 -0.000000032 23 6 0.000000312 -0.000000144 -0.000000078 24 6 0.000000289 -0.000000172 0.000000011 25 6 0.000000395 -0.000000255 0.000000061 26 6 0.000000525 -0.000000329 0.000000042 27 6 0.000000619 -0.000000392 0.000000098 28 6 0.000000586 -0.000000413 0.000000191 29 6 0.000000459 -0.000000369 0.000000223 30 6 0.000000361 -0.000000271 0.000000166 31 6 0.000000698 -0.000000521 0.000000206 32 1 -0.000000599 0.000000475 -0.000000289 33 1 -0.000000214 0.000000294 -0.000000381 34 1 -0.000000297 0.000000159 0.000000023 35 1 -0.000000597 0.000000195 0.000000345 36 1 -0.000000080 0.000000027 0.000000034 37 1 0.000000399 -0.000000186 -0.000000106 38 1 0.000000557 -0.000000313 -0.000000034 39 1 0.000000727 -0.000000455 0.000000065 40 1 0.000000433 -0.000000378 0.000000279 41 1 0.000000260 -0.000000230 0.000000180 42 1 -0.000000222 0.000000201 -0.000000175 43 1 -0.000000104 0.000000185 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 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 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= 1.05D-11 DEPred=-6.73D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.88160491D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82545 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08181 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05910 -0.00000 0.00000 -0.00002 -0.00002 0.05908 D81 0.07000 -0.00000 0.00000 -0.00002 -0.00002 0.06998 D82 -3.07189 -0.00000 0.00000 -0.00002 -0.00002 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.747035D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322856 7.730771 2 9 0 -0.341231 7.439994 1.383436 3 9 0 2.915606 10.185427 4.810310 4 8 0 2.685868 5.923681 5.016329 5 1 0 1.734697 5.741365 4.992851 6 7 0 5.232854 6.059837 1.634852 7 7 0 4.966874 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411636 1.444661 12 6 0 4.921536 5.954231 2.915364 13 6 0 4.395560 7.545146 4.819532 14 6 0 2.882911 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178646 17 6 0 0.434387 8.130190 2.248614 18 6 0 0.408373 9.530886 2.237434 19 6 0 1.238066 10.186542 3.120791 20 6 0 2.025763 9.511046 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078941 6.425108 12.174331 27 6 0 0.735698 6.900968 13.432906 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760087 9.173040 12.568970 30 6 0 1.102878 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872776 0.493098 33 1 0 4.800236 5.041098 3.478766 34 1 0 1.170420 6.336580 3.133242 35 1 0 -0.299886 10.041771 1.588202 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205043 5.356362 12.040279 39 1 0 0.594202 6.212614 14.258566 40 1 0 0.635166 10.238387 12.727940 41 1 0 1.248177 9.369642 10.485598 42 1 0 4.649533 8.594097 4.953659 43 1 0 4.966925 6.935416 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472252 3.696689 4.043655 4.724254 8 N 5.320806 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386942 14.712256 11.615450 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068094 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108283 6.396278 6.319814 26 C 4.708113 10.931163 8.470073 7.353274 7.243700 27 C 6.089553 12.109503 9.480972 8.694654 8.577716 28 C 6.799368 12.318273 9.330437 9.185359 9.085956 29 C 6.343520 11.372446 8.115910 8.444487 8.373998 30 C 5.031517 10.112649 6.916198 7.057578 7.002854 31 C 8.226835 13.630182 10.573413 10.612740 10.506258 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048124 5.638170 2.759276 3.490037 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417922 10.968172 8.861057 7.200733 7.077782 39 H 6.775663 12.967285 10.509124 9.480374 9.347528 40 H 7.177183 11.725277 8.239664 9.071439 9.014642 41 H 4.982831 9.439233 5.971158 6.622274 6.600861 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596370 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680196 13.790671 18 C 5.973851 4.775007 5.096957 6.927517 13.765746 19 C 5.932626 4.297656 4.643828 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846632 2.313014 7.792827 24 C 8.913050 8.074827 7.030640 1.348712 6.881004 25 C 10.336080 9.381714 8.394092 2.446095 5.404887 26 C 11.334419 10.550884 9.484362 3.731348 4.842387 27 C 12.654090 11.772829 10.752143 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946390 10.140494 4.228176 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845253 31 C 14.472379 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677020 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218405 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348816 7.729698 38 H 11.179940 10.610679 9.459450 4.089914 5.640754 39 H 13.449855 12.676777 11.608878 5.838484 3.496052 40 H 12.714387 11.289548 10.589807 4.864372 3.502419 41 H 10.255154 8.880052 8.148463 2.473922 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090909 26 C 11.552230 10.035723 8.145398 7.335104 8.309307 27 C 12.818402 11.359411 9.380819 8.594377 9.504695 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994112 8.713237 7.960495 8.632863 30 C 10.779404 9.622679 7.370877 6.585090 7.301248 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919231 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524385 9.870857 8.192030 7.386676 8.451985 39 H 13.684390 12.143344 10.262618 9.484603 10.438847 40 H 12.512085 11.533152 9.161715 8.448411 8.997731 41 H 10.076998 9.081137 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714586 24 C 6.613578 7.707737 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174693 8.480109 7.460695 26 C 9.050933 10.091711 10.432518 9.805116 8.779322 27 C 10.277073 11.255672 11.504877 10.834531 9.862492 28 C 10.513567 11.392121 11.470910 10.709930 9.815243 29 C 9.562312 10.378024 10.343713 9.514396 8.658689 30 C 8.234581 9.107474 9.142517 8.330758 7.408471 31 C 11.875215 12.706056 12.722809 11.943090 11.099225 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256434 8.854196 7.743557 38 H 9.098332 10.206113 10.684432 10.143421 9.078604 39 H 11.160897 12.163124 12.472091 11.843002 10.861078 40 H 9.972182 10.691169 10.516782 9.626187 8.858105 41 H 7.563352 8.369373 8.292375 7.409981 6.523693 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982968 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387286 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563106 13.813044 14.034329 13.027055 11.697840 33 H 9.559099 10.911667 11.471529 10.771609 9.400145 34 H 9.041985 10.324271 10.700810 9.861381 8.512468 35 H 11.271537 12.297726 12.209847 11.065961 9.919759 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599412 8.570643 7.283318 43 H 7.720260 8.969597 9.325622 8.504977 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869525 0.000000 35 H 13.418121 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761941 7.267146 7.078663 10.179993 38 H 4.588495 12.564344 9.291087 8.960877 11.552652 39 H 2.677953 14.697663 11.630445 11.140925 13.266497 40 H 2.681273 13.366626 11.397668 10.371539 11.180641 41 H 4.606704 10.950690 8.969343 7.953782 9.056043 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518662 10.425855 8.902712 43 H 3.318123 6.060725 7.688026 9.794593 9.031559 41 42 43 41 H 0.000000 42 H 6.540111 0.000000 43 H 6.661157 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283033396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2183 444. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000049 -0.000000119 2 9 -0.000000493 0.000000208 0.000000235 3 9 -0.000000304 0.000000141 0.000000066 4 8 -0.000000115 0.000000122 -0.000000138 5 1 -0.000000103 0.000000081 -0.000000060 6 7 -0.000000449 0.000000401 -0.000000365 7 7 -0.000000424 0.000000339 -0.000000225 8 7 -0.000000323 0.000000283 -0.000000232 9 7 0.000000158 -0.000000118 0.000000058 10 7 0.000000768 -0.000000575 0.000000288 11 6 -0.000000475 0.000000409 -0.000000301 12 6 -0.000000272 0.000000333 -0.000000353 13 6 -0.000000180 0.000000203 -0.000000218 14 6 -0.000000146 0.000000111 -0.000000052 15 6 -0.000000297 0.000000183 0.000000023 16 6 -0.000000347 0.000000169 0.000000076 17 6 -0.000000448 0.000000149 0.000000178 18 6 -0.000000509 0.000000164 0.000000261 19 6 -0.000000425 0.000000182 0.000000246 20 6 -0.000000342 0.000000136 0.000000110 21 6 -0.000000048 0.000000030 -0.000000016 22 6 0.000000086 -0.000000031 -0.000000048 23 6 0.000000303 -0.000000143 -0.000000071 24 6 0.000000291 -0.000000163 -0.000000009 25 6 0.000000400 -0.000000266 0.000000074 26 6 0.000000529 -0.000000320 0.000000042 27 6 0.000000636 -0.000000403 0.000000088 28 6 0.000000590 -0.000000422 0.000000183 29 6 0.000000449 -0.000000363 0.000000206 30 6 0.000000352 -0.000000275 0.000000160 31 6 0.000000690 -0.000000506 0.000000241 32 1 -0.000000600 0.000000476 -0.000000289 33 1 -0.000000215 0.000000288 -0.000000375 34 1 -0.000000294 0.000000161 0.000000026 35 1 -0.000000592 0.000000196 0.000000350 36 1 -0.000000076 0.000000029 0.000000032 37 1 0.000000397 -0.000000186 -0.000000105 38 1 0.000000568 -0.000000313 -0.000000031 39 1 0.000000733 -0.000000455 0.000000070 40 1 0.000000424 -0.000000370 0.000000280 41 1 0.000000252 -0.000000228 0.000000177 42 1 -0.000000214 0.000000209 -0.000000170 43 1 -0.000000105 0.000000185 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 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 0.000000009 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 Trust test= 0.00D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.35569350D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08222 0.00000 0.00000 0.00005 0.00005 -3.08217 D80 0.05908 0.00000 0.00000 0.00005 0.00005 0.05912 D81 0.06998 0.00000 0.00000 0.00005 0.00005 0.07003 D82 -3.07191 0.00000 0.00000 0.00005 0.00005 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.010845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177172 5.322856 7.730769 2 9 0 -0.341230 7.440019 1.383432 3 9 0 2.915623 10.185426 4.810313 4 8 0 2.685856 5.923681 5.016327 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232847 6.059823 1.634852 7 7 0 4.966879 8.136990 2.516459 8 7 0 4.760961 7.180742 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068939 9.176326 15.990334 11 6 0 5.244870 7.411623 1.444663 12 6 0 4.921528 5.954218 2.915365 13 6 0 4.395560 7.545135 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184001 7.418086 3.178644 17 6 0 0.434393 8.130208 2.248611 18 6 0 0.408389 9.530904 2.237433 19 6 0 1.238085 10.186554 3.120792 20 6 0 2.025776 9.511051 4.009957 21 6 0 2.528756 7.836983 6.469166 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078996 6.425113 12.174344 27 6 0 0.735752 6.900971 13.432919 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760032 9.173035 12.568958 30 6 0 1.102824 8.687299 11.314407 31 6 0 0.218821 8.776016 14.936416 32 1 0 5.470378 7.872762 0.493101 33 1 0 4.800221 5.041085 3.478765 34 1 0 1.170412 6.336592 3.133240 35 1 0 -0.299865 10.041795 1.588201 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589671 4.602992 9.983521 38 1 0 1.205146 5.356371 12.040301 39 1 0 0.594300 6.212620 14.258589 40 1 0 0.635069 10.238379 12.727919 41 1 0 1.248082 9.369635 10.485577 42 1 0 4.649540 8.594083 4.953663 43 1 0 4.966919 6.935400 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859496 7 N 6.549110 5.472251 3.696688 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615454 11.772742 11.661761 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.679000 5.051495 3.068094 3.810147 13 C 4.281945 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979353 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575772 8.617743 6.112433 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396278 6.319814 26 C 4.708112 10.931187 8.470071 7.353274 7.243708 27 C 6.089553 12.109525 9.480971 8.694655 8.577722 28 C 6.799367 12.318275 9.330440 9.185359 9.085955 29 C 6.343519 11.372428 8.115916 8.444486 8.373990 30 C 5.031517 10.112629 6.916203 7.057577 7.002845 31 C 8.226834 13.630184 10.573416 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657920 6.224626 33 H 5.003930 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255365 5.120913 38 H 4.417921 10.968214 8.861052 7.200733 7.077798 39 H 6.775662 12.967320 10.509122 9.480375 9.347540 40 H 7.177183 11.725244 8.239673 9.071439 9.014629 41 H 4.982830 9.439193 5.971166 6.622273 6.600844 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541071 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765749 19 C 5.932626 4.297654 4.643828 6.191729 12.975130 20 C 5.276116 3.573327 3.634120 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792825 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394091 2.446095 5.404887 26 C 11.334408 10.550872 9.484349 3.731346 4.842387 27 C 12.654081 11.772819 10.752132 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216908 10.946401 10.140505 4.228177 3.520372 30 C 10.846866 9.624845 8.788627 2.840130 4.845252 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109495 7.846720 14.429962 36 H 6.332067 4.818019 4.218406 2.561478 9.747518 37 H 9.224715 8.924779 7.692354 3.348816 7.729695 38 H 11.179919 10.610657 9.459426 4.089911 5.640755 39 H 13.449840 12.676760 11.608860 5.838482 3.496052 40 H 12.714402 11.289567 10.589825 4.864374 3.502419 41 H 10.255171 8.880073 8.148485 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548018 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636934 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018713 6.190330 7.090911 26 C 11.552219 10.035710 8.145384 7.335102 8.309315 27 C 12.818392 11.359401 9.380807 8.594376 9.504702 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122966 10.994121 8.713248 7.960498 8.632859 30 C 10.779413 9.622689 7.370890 6.585092 7.301243 31 C 14.462024 13.213011 11.014151 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930064 6.572365 5.720983 6.872479 38 H 11.524365 9.870835 8.192003 7.386671 8.451996 39 H 13.684375 12.143327 10.262599 9.484600 10.438858 40 H 12.512101 11.533168 9.161736 8.448415 8.997723 41 H 10.077016 9.081156 6.733458 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174697 8.480112 7.460698 26 C 9.050947 10.091731 10.432538 9.805129 8.779329 27 C 10.277086 11.255690 11.504895 10.834544 9.862499 28 C 10.513568 11.392124 11.470914 10.709933 9.815245 29 C 9.562301 10.378010 10.343700 9.514390 8.658687 30 C 8.234570 9.107458 9.142503 8.330750 7.408468 31 C 11.875216 12.706058 12.722812 11.943094 11.099228 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487842 6.402154 6.268398 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854199 7.743559 38 H 9.098356 10.206146 10.684464 10.143441 9.078614 39 H 11.160917 12.163152 12.472119 11.843020 10.861088 40 H 9.972163 10.691143 10.516758 9.626173 8.858099 41 H 7.563327 8.369341 8.292344 7.409961 6.523685 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654014 7.250963 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637704 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563095 13.813035 14.034329 13.027064 11.697849 33 H 9.559086 10.911656 11.471528 10.771617 9.400154 34 H 9.042000 10.324284 10.700811 9.861369 8.512455 35 H 11.271561 12.297748 12.209851 11.065946 9.919742 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342149 9.491161 9.599412 8.570658 7.283334 43 H 7.720237 8.969579 9.325622 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090131 5.274453 3.869528 0.000000 35 H 13.418125 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267146 7.078665 10.179996 38 H 4.588495 12.564325 9.291064 8.960903 11.552691 39 H 2.677953 14.697648 11.630428 11.140945 13.266531 40 H 2.681273 13.366642 11.397683 10.371518 11.180611 41 H 4.606704 10.950707 8.969361 7.953757 9.056006 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518631 10.425833 8.902738 43 H 3.318123 6.060722 7.687986 9.794564 9.031588 41 42 43 41 H 0.000000 42 H 6.540143 0.000000 43 H 6.661193 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282552812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000035 -0.000000100 2 9 -0.000000511 0.000000183 0.000000202 3 9 -0.000000295 0.000000131 0.000000059 4 8 -0.000000089 0.000000114 -0.000000130 5 1 -0.000000105 0.000000093 -0.000000060 6 7 -0.000000364 0.000000404 -0.000000349 7 7 -0.000000422 0.000000361 -0.000000236 8 7 -0.000000256 0.000000282 -0.000000292 9 7 0.000000169 -0.000000102 0.000000021 10 7 0.000000770 -0.000000570 0.000000297 11 6 -0.000000537 0.000000423 -0.000000283 12 6 -0.000000367 0.000000310 -0.000000334 13 6 -0.000000196 0.000000189 -0.000000195 14 6 -0.000000179 0.000000167 -0.000000126 15 6 -0.000000258 0.000000085 0.000000068 16 6 -0.000000303 0.000000162 0.000000094 17 6 -0.000000455 0.000000213 0.000000202 18 6 -0.000000507 0.000000180 0.000000264 19 6 -0.000000483 0.000000193 0.000000190 20 6 -0.000000321 0.000000147 0.000000156 21 6 -0.000000051 0.000000045 -0.000000031 22 6 0.000000082 -0.000000051 -0.000000012 23 6 0.000000323 -0.000000153 -0.000000099 24 6 0.000000292 -0.000000199 0.000000039 25 6 0.000000386 -0.000000253 0.000000053 26 6 0.000000530 -0.000000332 0.000000039 27 6 0.000000609 -0.000000377 0.000000105 28 6 0.000000586 -0.000000424 0.000000196 29 6 0.000000459 -0.000000368 0.000000247 30 6 0.000000367 -0.000000276 0.000000158 31 6 0.000000702 -0.000000524 0.000000196 32 1 -0.000000598 0.000000471 -0.000000286 33 1 -0.000000214 0.000000287 -0.000000379 34 1 -0.000000302 0.000000165 0.000000021 35 1 -0.000000577 0.000000180 0.000000361 36 1 -0.000000088 0.000000034 0.000000044 37 1 0.000000407 -0.000000177 -0.000000118 38 1 0.000000545 -0.000000305 -0.000000031 39 1 0.000000726 -0.000000453 0.000000062 40 1 0.000000435 -0.000000377 0.000000278 41 1 0.000000264 -0.000000226 0.000000179 42 1 -0.000000227 0.000000196 -0.000000182 43 1 -0.000000096 0.000000186 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -3.14D-11 DEPred=-4.01D-12 R= 7.82D+00 Trust test= 7.82D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.15525851D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05912 -0.00000 0.00000 -0.00005 -0.00005 0.05907 D81 0.07003 -0.00000 0.00000 -0.00006 -0.00006 0.06998 D82 -3.07185 -0.00000 0.00000 -0.00006 -0.00006 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.749301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322857 7.730771 2 9 0 -0.341230 7.439992 1.383434 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685868 5.923681 5.016329 5 1 0 1.734697 5.741365 4.992850 6 7 0 5.232855 6.059837 1.634852 7 7 0 4.966874 8.137004 2.516457 8 7 0 4.760963 7.180755 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244869 7.411637 1.444661 12 6 0 4.921536 5.954232 2.915365 13 6 0 4.395560 7.545148 4.819533 14 6 0 2.882911 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418073 3.178645 17 6 0 0.434388 8.130188 2.248612 18 6 0 0.408372 9.530884 2.237433 19 6 0 1.238064 10.186541 3.120791 20 6 0 2.025761 9.511045 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078937 6.425108 12.174331 27 6 0 0.735694 6.900968 13.432905 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760092 9.173040 12.568971 30 6 0 1.102882 8.687303 11.314420 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470373 7.872776 0.493098 33 1 0 4.800236 5.041099 3.478767 34 1 0 1.170421 6.336579 3.133242 35 1 0 -0.299887 10.041768 1.588201 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205035 5.356362 12.040277 39 1 0 0.594194 6.212613 14.258564 40 1 0 0.635174 10.238388 12.727942 41 1 0 1.248184 9.369642 10.485600 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966924 6.935418 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108282 6.396277 6.319814 26 C 4.708113 10.931162 8.470073 7.353274 7.243699 27 C 6.089553 12.109503 9.480972 8.694654 8.577716 28 C 6.799368 12.318274 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115910 8.444487 8.373999 30 C 5.031517 10.112652 6.916197 7.057578 7.002856 31 C 8.226835 13.630184 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759276 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417922 10.968170 8.861058 7.200733 7.077781 39 H 6.775663 12.967284 10.509125 9.480374 9.347528 40 H 7.177183 11.725282 8.239664 9.071439 9.014644 41 H 4.982831 9.439238 5.971157 6.622274 6.600863 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540399 4.593924 6.680197 13.790673 18 C 5.973851 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643829 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334419 10.550884 9.484363 3.731348 4.842387 27 C 12.654090 11.772829 10.752143 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840127 4.845252 31 C 14.472378 13.311938 12.439167 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338793 4.246765 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179940 10.610681 9.459451 4.089914 5.640754 39 H 13.449855 12.676778 11.608878 5.838484 3.496052 40 H 12.714385 11.289547 10.589805 4.864371 3.502419 41 H 10.255152 8.880051 8.148461 2.473922 5.663414 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441169 9.063233 7.018714 6.190330 7.090910 26 C 11.552231 10.035723 8.145399 7.335105 8.309307 27 C 12.818402 11.359411 9.380819 8.594377 9.504695 28 C 13.087448 11.803322 9.640252 8.875935 9.654961 29 C 12.122956 10.994111 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585089 7.301249 31 C 14.462023 13.213010 11.014149 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524387 9.870858 8.192032 7.386676 8.451984 39 H 13.684391 12.143345 10.262619 9.484603 10.438847 40 H 12.512083 11.533150 9.161713 8.448411 8.997732 41 H 10.076996 9.081135 6.733430 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713440 8.313151 7.841732 6.714586 24 C 6.613579 7.707738 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480109 7.460696 26 C 9.050933 10.091711 10.432518 9.805115 8.779322 27 C 10.277073 11.255673 11.504877 10.834531 9.862492 28 C 10.513568 11.392123 11.470911 10.709930 9.815243 29 C 9.562314 10.378026 10.343715 9.514398 8.658690 30 C 8.234584 9.107477 9.142520 8.330760 7.408472 31 C 11.875216 12.706058 12.722810 11.943090 11.099225 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854196 7.743557 38 H 9.098331 10.206111 10.684431 10.143420 9.078604 39 H 11.160897 12.163123 12.472091 11.843001 10.861078 40 H 9.972184 10.691172 10.516786 9.626189 8.858106 41 H 7.563355 8.369378 8.292379 7.409983 6.523695 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134461 9.251453 8.982969 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563106 13.813044 14.034328 13.027054 11.697839 33 H 9.559099 10.911667 11.471528 10.771607 9.400143 34 H 9.041985 10.324272 10.700812 9.861383 8.512470 35 H 11.271537 12.297726 12.209849 11.065965 9.919762 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491176 9.599411 8.570642 7.283316 43 H 7.720260 8.969598 9.325621 8.504975 7.178281 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418123 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761941 7.267145 7.078664 10.179994 38 H 4.588495 12.564346 9.291088 8.960876 11.552650 39 H 2.677953 14.697663 11.630446 11.140925 13.266496 40 H 2.681273 13.366625 11.397666 10.371542 11.180646 41 H 4.606704 10.950689 8.969341 7.953785 9.056048 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518665 10.425857 8.902709 43 H 3.318123 6.060724 7.688029 9.794594 9.031556 41 42 43 41 H 0.000000 42 H 6.540108 0.000000 43 H 6.661153 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282999126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2385 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2504 1749. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000181 -0.000000044 -0.000000136 2 9 -0.000000486 0.000000215 0.000000246 3 9 -0.000000326 0.000000131 0.000000056 4 8 -0.000000131 0.000000116 -0.000000147 5 1 -0.000000094 0.000000084 -0.000000059 6 7 -0.000000494 0.000000397 -0.000000372 7 7 -0.000000422 0.000000339 -0.000000221 8 7 -0.000000353 0.000000280 -0.000000223 9 7 0.000000163 -0.000000129 0.000000042 10 7 0.000000767 -0.000000575 0.000000289 11 6 -0.000000447 0.000000407 -0.000000302 12 6 -0.000000225 0.000000335 -0.000000348 13 6 -0.000000170 0.000000211 -0.000000224 14 6 -0.000000128 0.000000059 -0.000000007 15 6 -0.000000294 0.000000235 0.000000027 16 6 -0.000000384 0.000000146 0.000000051 17 6 -0.000000462 0.000000103 0.000000155 18 6 -0.000000510 0.000000166 0.000000253 19 6 -0.000000388 0.000000187 0.000000293 20 6 -0.000000323 0.000000175 0.000000099 21 6 -0.000000058 0.000000034 0.000000010 22 6 0.000000086 -0.000000022 -0.000000050 23 6 0.000000296 -0.000000134 -0.000000064 24 6 0.000000287 -0.000000147 -0.000000024 25 6 0.000000407 -0.000000262 0.000000076 26 6 0.000000529 -0.000000318 0.000000043 27 6 0.000000644 -0.000000414 0.000000087 28 6 0.000000591 -0.000000416 0.000000177 29 6 0.000000448 -0.000000363 0.000000188 30 6 0.000000347 -0.000000271 0.000000164 31 6 0.000000686 -0.000000501 0.000000254 32 1 -0.000000601 0.000000478 -0.000000291 33 1 -0.000000214 0.000000291 -0.000000378 34 1 -0.000000291 0.000000156 0.000000028 35 1 -0.000000605 0.000000205 0.000000341 36 1 -0.000000072 0.000000025 0.000000027 37 1 0.000000393 -0.000000196 -0.000000095 38 1 0.000000576 -0.000000321 -0.000000033 39 1 0.000000735 -0.000000456 0.000000073 40 1 0.000000420 -0.000000373 0.000000280 41 1 0.000000247 -0.000000232 0.000000180 42 1 -0.000000212 0.000000214 -0.000000166 43 1 -0.000000112 0.000000186 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 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= 2.41D-11 DEPred=-4.75D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.35059379D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 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-3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08223 0.00000 0.00000 0.00008 0.00008 -3.08214 D80 0.05907 0.00000 0.00000 0.00008 0.00008 0.05915 D81 0.06998 0.00000 0.00000 0.00009 0.00009 0.07006 D82 -3.07191 0.00000 0.00000 0.00009 0.00009 -3.07182 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.146638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322856 7.730767 2 9 0 -0.341229 7.440034 1.383430 3 9 0 2.915634 10.185425 4.810315 4 8 0 2.685848 5.923681 5.016325 5 1 0 1.734675 5.741376 4.992847 6 7 0 5.232843 6.059815 1.634853 7 7 0 4.966882 8.136982 2.516461 8 7 0 4.760960 7.180734 3.466588 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068940 9.176324 15.990335 11 6 0 5.244871 7.411615 1.444664 12 6 0 4.921522 5.954210 2.915365 13 6 0 4.395559 7.545128 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989009 8.115138 4.089764 16 6 0 1.184001 7.418094 3.178642 17 6 0 0.434397 8.130220 2.248610 18 6 0 0.408399 9.530916 2.237432 19 6 0 1.238097 10.186562 3.120792 20 6 0 2.025785 9.511055 4.009958 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744775 5.481120 9.373386 24 6 0 1.628070 6.824103 9.750509 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079029 6.425115 12.174351 27 6 0 0.735786 6.900973 13.432926 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.759999 9.173031 12.568951 30 6 0 1.102792 8.687297 11.314400 31 6 0 0.218820 8.776014 14.936416 32 1 0 5.470381 7.872754 0.493103 33 1 0 4.800212 5.041078 3.478765 34 1 0 1.170407 6.336600 3.133238 35 1 0 -0.299853 10.041810 1.588200 36 1 0 2.529012 8.913008 6.599092 37 1 0 1.589660 4.602993 9.983519 38 1 0 1.205208 5.356376 12.040314 39 1 0 0.594359 6.212624 14.258602 40 1 0 0.635010 10.238373 12.727906 41 1 0 1.248024 9.369631 10.485564 42 1 0 4.649543 8.594075 4.953665 43 1 0 4.966915 6.935390 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696688 4.043654 4.724254 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251600 10 N 9.386941 14.712257 11.615456 11.772741 11.661760 11 C 7.299920 5.586508 4.944388 4.638891 5.263152 12 C 5.578369 5.679001 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938092 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479231 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531001 17 C 6.400982 1.351476 4.116156 4.195008 3.863695 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931202 8.470070 7.353274 7.243713 27 C 6.089552 12.109538 9.480970 8.694655 8.577726 28 C 6.799367 12.318276 9.330441 9.185359 9.085954 29 C 6.343519 11.372417 8.115919 8.444486 8.373985 30 C 5.031516 10.112617 6.916206 7.057577 7.002840 31 C 8.226833 13.630185 10.573418 10.612739 10.506256 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003928 6.048127 5.638171 2.759278 3.490040 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228957 3.386123 3.642835 37 H 2.436854 9.259518 7.725529 5.255365 5.120914 38 H 4.417920 10.968240 8.861048 7.200733 7.077808 39 H 6.775662 12.967341 10.509120 9.480375 9.347546 40 H 7.177182 11.725224 8.239678 9.071438 9.014621 41 H 4.982830 9.439169 5.971172 6.622272 6.600834 42 H 4.952356 6.243892 2.357835 3.315273 4.078712 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617343 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907105 3.596371 5.630289 12.992332 17 C 5.261973 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775005 5.096956 6.927520 13.765752 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573326 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846629 2.313014 7.792824 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334401 10.550864 9.484341 3.731346 4.842387 27 C 12.654075 11.772813 10.752125 4.874925 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216913 10.946407 10.140511 4.228178 3.520372 30 C 10.846871 9.624852 8.788634 2.840131 4.845252 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833054 13.225164 35 H 6.816830 5.677018 6.109494 7.846722 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692353 3.348815 7.729693 38 H 11.179906 10.610644 9.459411 4.089909 5.640755 39 H 13.449830 12.676750 11.608849 5.838482 3.496052 40 H 12.714411 11.289578 10.589836 4.864376 3.502419 41 H 10.255181 8.880086 8.148498 2.473928 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017121 43 H 3.995448 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253485 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929846 5.031290 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552212 10.035703 8.145375 7.335101 8.309319 27 C 12.818387 11.359394 9.380799 8.594375 9.504706 28 C 13.087448 11.803322 9.640252 8.875936 9.654963 29 C 12.122971 10.994126 8.713256 7.960499 8.632857 30 C 10.779419 9.622694 7.370898 6.585094 7.301240 31 C 14.462024 13.213011 11.014151 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687922 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524352 9.870821 8.191986 7.386668 8.452003 39 H 13.684365 12.143317 10.262587 9.484598 10.438864 40 H 12.512111 11.533178 9.161748 8.448417 8.997718 41 H 10.077028 9.081167 6.733474 5.967476 6.559654 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313157 7.841736 6.714589 24 C 6.613581 7.707743 8.078414 7.443881 6.350734 25 C 7.919944 8.925712 9.174699 8.480114 7.460699 26 C 9.050956 10.091743 10.432550 9.805138 8.779334 27 C 10.277093 11.255701 11.504906 10.834552 9.862503 28 C 10.513569 11.392125 11.470916 10.709936 9.815247 29 C 9.562295 10.378002 10.343693 9.514386 8.658686 30 C 8.234563 9.107449 9.142495 8.330745 7.408466 31 C 11.875216 12.706060 12.722814 11.943096 11.099230 32 H 5.078572 5.339404 5.604984 5.492785 5.188212 33 H 4.337887 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098371 10.206167 10.684484 10.143454 9.078620 39 H 11.160930 12.163169 12.472136 11.843032 10.861093 40 H 9.972151 10.691127 10.516743 9.626164 8.858096 41 H 7.563313 8.369322 8.292326 7.409949 6.523679 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490063 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177528 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301904 6.654013 7.250961 8.699098 34 H 3.901880 4.645473 6.324649 6.650970 8.023770 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723821 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637704 3.412164 41 H 4.485615 3.782061 4.074827 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475562 5.226287 5.387280 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563089 13.813030 14.034329 13.027070 11.697854 33 H 9.559078 10.911649 11.471527 10.771622 9.400160 34 H 9.042008 10.324291 10.700811 9.861362 8.512447 35 H 11.271575 12.297762 12.209854 11.065938 9.919732 36 H 6.274996 7.346103 7.333729 6.231873 4.931448 37 H 2.894930 4.231811 5.284417 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342139 9.491152 9.599412 8.570667 7.283343 43 H 7.720224 8.969568 9.325621 8.505003 7.178313 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090131 5.274454 3.869529 0.000000 35 H 13.418128 6.260961 7.388655 4.275206 0.000000 36 H 8.652556 6.856886 5.466867 4.527233 5.863934 37 H 6.620007 10.761939 7.267144 7.078666 10.179999 38 H 4.588496 12.564313 9.291049 8.960919 11.552714 39 H 2.677953 14.697640 11.630417 11.140958 13.266552 40 H 2.681273 13.366652 11.397692 10.371506 11.180593 41 H 4.606704 10.950718 8.969372 7.953741 9.055984 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792778 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633927 2.223915 0.000000 39 H 8.348835 4.675240 2.455015 0.000000 40 H 6.550282 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805164 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518612 10.425819 8.902754 43 H 3.318124 6.060720 7.687962 9.794546 9.031605 41 42 43 41 H 0.000000 42 H 6.540163 0.000000 43 H 6.661215 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282401989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000070 0.000041 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2045 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000144 -0.000000049 -0.000000113 2 9 -0.000000507 0.000000186 0.000000204 3 9 -0.000000250 0.000000156 0.000000084 4 8 -0.000000062 0.000000128 -0.000000124 5 1 -0.000000124 0.000000087 -0.000000059 6 7 -0.000000316 0.000000413 -0.000000352 7 7 -0.000000423 0.000000356 -0.000000248 8 7 -0.000000222 0.000000294 -0.000000304 9 7 0.000000169 -0.000000069 0.000000011 10 7 0.000000770 -0.000000567 0.000000304 11 6 -0.000000567 0.000000428 -0.000000276 12 6 -0.000000415 0.000000304 -0.000000336 13 6 -0.000000222 0.000000178 -0.000000187 14 6 -0.000000182 0.000000227 -0.000000198 15 6 -0.000000264 0.000000002 0.000000069 16 6 -0.000000274 0.000000190 0.000000108 17 6 -0.000000428 0.000000320 0.000000232 18 6 -0.000000478 0.000000209 0.000000310 19 6 -0.000000566 0.000000067 0.000000091 20 6 -0.000000379 0.000000146 0.000000137 21 6 -0.000000038 0.000000048 -0.000000080 22 6 0.000000072 -0.000000061 0.000000018 23 6 0.000000327 -0.000000177 -0.000000089 24 6 0.000000294 -0.000000215 0.000000071 25 6 0.000000377 -0.000000252 0.000000050 26 6 0.000000527 -0.000000340 0.000000049 27 6 0.000000594 -0.000000355 0.000000114 28 6 0.000000581 -0.000000425 0.000000212 29 6 0.000000462 -0.000000372 0.000000279 30 6 0.000000376 -0.000000271 0.000000153 31 6 0.000000711 -0.000000538 0.000000161 32 1 -0.000000597 0.000000466 -0.000000281 33 1 -0.000000214 0.000000281 -0.000000376 34 1 -0.000000304 0.000000172 0.000000020 35 1 -0.000000544 0.000000152 0.000000392 36 1 -0.000000095 0.000000049 0.000000054 37 1 0.000000409 -0.000000186 -0.000000116 38 1 0.000000534 -0.000000307 -0.000000033 39 1 0.000000721 -0.000000455 0.000000059 40 1 0.000000442 -0.000000374 0.000000277 41 1 0.000000273 -0.000000219 0.000000172 42 1 -0.000000229 0.000000191 -0.000000185 43 1 -0.000000084 0.000000182 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 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= -2.73D-12 DEPred=-1.15D-11 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.52058027D-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: 0.41956 0.58044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 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0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 -0.00000 -0.00001 -3.12582 D78 0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D79 -3.08214 -0.00000 -0.00005 0.00000 -0.00005 -3.08219 D80 0.05915 -0.00000 -0.00005 -0.00000 -0.00005 0.05911 D81 0.07006 -0.00000 -0.00005 0.00000 -0.00005 0.07001 D82 -3.07182 -0.00000 -0.00005 -0.00000 -0.00005 -3.07187 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00001 -0.00000 -0.00001 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 -0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.457519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730770 2 9 0 -0.341230 7.440010 1.383432 3 9 0 2.915616 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016327 5 1 0 1.734688 5.741370 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411627 1.444662 12 6 0 4.921530 5.954223 2.915365 13 6 0 4.395559 7.545139 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434392 8.130201 2.248611 18 6 0 0.408384 9.530897 2.237433 19 6 0 1.238078 10.186550 3.120791 20 6 0 2.025771 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078976 6.425111 12.174339 27 6 0 0.735733 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760053 9.173036 12.568963 30 6 0 1.102844 8.687300 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872767 0.493100 33 1 0 4.800226 5.041090 3.478766 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299872 10.041786 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602991 9.983522 38 1 0 1.205108 5.356367 12.040293 39 1 0 0.594264 6.212618 14.258580 40 1 0 0.635105 10.238382 12.727927 41 1 0 1.248117 9.369637 10.485585 42 1 0 4.649537 8.594089 4.953661 43 1 0 4.966920 6.935406 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931179 8.470072 7.353274 7.243705 27 C 6.089553 12.109518 9.480971 8.694655 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417922 10.968200 8.861054 7.200733 7.077793 39 H 6.775662 12.967308 10.509123 9.480374 9.347536 40 H 7.177183 11.725258 8.239670 9.071439 9.014634 41 H 4.982830 9.439210 5.971163 6.622273 6.600851 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484353 3.731347 4.842387 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140500 4.228177 3.520372 30 C 10.846862 9.624841 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179926 10.610665 9.459434 4.089912 5.640755 39 H 13.449845 12.676766 11.608866 5.838483 3.496052 40 H 12.714396 11.289560 10.589818 4.864373 3.502419 41 H 10.255165 8.880066 8.148476 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145389 7.335103 8.309312 27 C 12.818396 11.359404 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370885 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192013 7.386673 8.451992 39 H 13.684380 12.143333 10.262605 9.484601 10.438854 40 H 12.512095 11.533162 9.161728 8.448413 8.997726 41 H 10.077010 9.081148 6.733448 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050943 10.091724 10.432532 9.805125 8.779327 27 C 10.277082 11.255685 11.504889 10.834540 9.862497 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234575 9.107465 9.142510 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098348 10.206135 10.684453 10.143434 9.078611 39 H 11.160911 12.163143 12.472110 11.843014 10.861084 40 H 9.972171 10.691154 10.516768 9.626179 8.858102 41 H 7.563338 8.369354 8.292357 7.409969 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775660 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563099 13.813038 14.034329 13.027061 11.697845 33 H 9.559090 10.911660 11.471527 10.771613 9.400150 34 H 9.041995 10.324280 10.700812 9.861375 8.512461 35 H 11.271553 12.297742 12.209851 11.065953 9.919750 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342155 9.491166 9.599411 8.570652 7.283328 43 H 7.720245 8.969585 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564332 9.291072 8.960894 11.552677 39 H 2.677953 14.697653 11.630434 11.140939 13.266520 40 H 2.681273 13.366636 11.397677 10.371527 11.180624 41 H 4.606704 10.950701 8.969354 7.953767 9.056021 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518643 10.425841 8.902728 43 H 3.318123 6.060722 7.688000 9.794574 9.031576 41 42 43 41 H 0.000000 42 H 6.540131 0.000000 43 H 6.661179 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282663658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000041 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2726 241. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000164 -0.000000033 -0.000000124 2 9 -0.000000501 0.000000197 0.000000220 3 9 -0.000000349 0.000000097 0.000000026 4 8 -0.000000120 0.000000102 -0.000000139 5 1 -0.000000088 0.000000096 -0.000000060 6 7 -0.000000424 0.000000391 -0.000000355 7 7 -0.000000422 0.000000356 -0.000000222 8 7 -0.000000300 0.000000269 -0.000000269 9 7 0.000000166 -0.000000145 0.000000035 10 7 0.000000770 -0.000000577 0.000000282 11 6 -0.000000496 0.000000421 -0.000000294 12 6 -0.000000307 0.000000325 -0.000000332 13 6 -0.000000163 0.000000202 -0.000000206 14 6 -0.000000164 0.000000091 -0.000000041 15 6 -0.000000270 0.000000205 0.000000049 16 6 -0.000000356 0.000000146 0.000000056 17 6 -0.000000474 0.000000090 0.000000174 18 6 -0.000000524 0.000000157 0.000000230 19 6 -0.000000379 0.000000251 0.000000308 20 6 -0.000000281 0.000000181 0.000000155 21 6 -0.000000064 0.000000047 0.000000020 22 6 0.000000089 -0.000000027 -0.000000041 23 6 0.000000310 -0.000000136 -0.000000086 24 6 0.000000292 -0.000000142 0.000000003 25 6 0.000000398 -0.000000253 0.000000057 26 6 0.000000535 -0.000000321 0.000000034 27 6 0.000000634 -0.000000423 0.000000091 28 6 0.000000596 -0.000000426 0.000000158 29 6 0.000000455 -0.000000354 0.000000187 30 6 0.000000353 -0.000000282 0.000000160 31 6 0.000000679 -0.000000491 0.000000283 32 1 -0.000000599 0.000000476 -0.000000293 33 1 -0.000000213 0.000000295 -0.000000383 34 1 -0.000000296 0.000000158 0.000000025 35 1 -0.000000613 0.000000210 0.000000329 36 1 -0.000000079 0.000000016 0.000000030 37 1 0.000000400 -0.000000188 -0.000000106 38 1 0.000000565 -0.000000311 -0.000000029 39 1 0.000000734 -0.000000454 0.000000074 40 1 0.000000422 -0.000000375 0.000000282 41 1 0.000000250 -0.000000234 0.000000185 42 1 -0.000000223 0.000000204 -0.000000176 43 1 -0.000000110 0.000000191 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 0.000000017 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= -2.50D-11 DEPred=-1.46D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.58633516D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69624 0.30376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 -0.00000 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1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 -0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 -0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 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0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.166890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322857 7.730769 2 9 0 -0.341228 7.440017 1.383430 3 9 0 2.915621 10.185426 4.810313 4 8 0 2.685855 5.923681 5.016327 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232848 6.059824 1.634854 7 7 0 4.966879 8.136991 2.516460 8 7 0 4.760961 7.180742 3.466587 9 7 0 1.865839 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411623 1.444664 12 6 0 4.921527 5.954219 2.915366 13 6 0 4.395559 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418086 3.178642 17 6 0 0.434394 8.130207 2.248610 18 6 0 0.408389 9.530903 2.237431 19 6 0 1.238084 10.186554 3.120790 20 6 0 2.025775 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735750 6.900971 13.432918 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760036 9.173035 12.568960 30 6 0 1.102828 8.687299 11.314408 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872762 0.493102 33 1 0 4.800220 5.041086 3.478767 34 1 0 1.170412 6.336592 3.133239 35 1 0 -0.299865 10.041793 1.588198 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205139 5.356370 12.040300 39 1 0 0.594294 6.212619 14.258587 40 1 0 0.635076 10.238379 12.727921 41 1 0 1.248088 9.369635 10.485579 42 1 0 4.649538 8.594085 4.953663 43 1 0 4.966918 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747910 5.698568 4.235571 4.859495 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615454 11.772741 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578369 5.678998 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575773 8.617745 6.112432 4.933777 4.880473 25 C 4.013219 9.846907 7.108283 6.396277 6.319814 26 C 4.708112 10.931188 8.470071 7.353274 7.243708 27 C 6.089553 12.109526 9.480971 8.694654 8.577722 28 C 6.799367 12.318277 9.330440 9.185359 9.085956 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916203 7.057577 7.002846 31 C 8.226834 13.630187 10.573416 10.612739 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255364 5.120914 38 H 4.417921 10.968214 8.861052 7.200733 7.077798 39 H 6.775662 12.967320 10.509122 9.480374 9.347539 40 H 7.177183 11.725249 8.239673 9.071438 9.014630 41 H 4.982830 9.439199 5.971166 6.622273 6.600846 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596370 5.630289 12.992334 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191730 12.975132 20 C 5.276116 3.573328 3.634120 5.083218 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334407 10.550872 9.484349 3.731346 4.842387 27 C 12.654080 11.772819 10.752132 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946400 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788626 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816830 5.677019 6.109494 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924778 7.692352 3.348815 7.729695 38 H 11.179919 10.610658 9.459426 4.089911 5.640755 39 H 13.449839 12.676761 11.608860 5.838482 3.496052 40 H 12.714400 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880072 8.148483 2.473926 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552219 10.035710 8.145384 7.335102 8.309315 27 C 12.818392 11.359400 9.380806 8.594376 9.504702 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122965 10.994119 8.713247 7.960498 8.632860 30 C 10.779412 9.622687 7.370889 6.585092 7.301244 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524365 9.870835 8.192004 7.386671 8.451996 39 H 13.684375 12.143327 10.262599 9.484600 10.438858 40 H 12.512100 11.533166 9.161734 8.448415 8.997725 41 H 10.077015 9.081154 6.733456 5.967473 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050948 10.091731 10.432539 9.805130 8.779330 27 C 10.277086 11.255691 11.504896 10.834545 9.862499 28 C 10.513570 11.392126 11.470916 10.709935 9.815246 29 C 9.562304 10.378013 10.343704 9.514392 8.658689 30 C 8.234572 9.107462 9.142507 8.330752 7.408469 31 C 11.875217 12.706061 12.722815 11.943095 11.099229 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743559 38 H 9.098356 10.206146 10.684464 10.143441 9.078614 39 H 11.160918 12.163152 12.472120 11.843021 10.861088 40 H 9.972166 10.691147 10.516762 9.626176 8.858101 41 H 7.563331 8.369346 8.292348 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637704 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563095 13.813035 14.034329 13.027064 11.697848 33 H 9.559085 10.911655 11.471526 10.771615 9.400152 34 H 9.042000 10.324285 10.700812 9.861372 8.512457 35 H 11.271562 12.297750 12.209854 11.065951 9.919746 36 H 6.274998 7.346104 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491161 9.599411 8.570657 7.283332 43 H 7.720237 8.969578 9.325620 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179999 38 H 4.588495 12.564326 9.291063 8.960903 11.552690 39 H 2.677953 14.697649 11.630427 11.140946 13.266532 40 H 2.681273 13.366641 11.397681 10.371521 11.180617 41 H 4.606704 10.950706 8.969359 7.953760 9.056011 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518633 10.425834 8.902735 43 H 3.318124 6.060720 7.687987 9.794564 9.031584 41 42 43 41 H 0.000000 42 H 6.540140 0.000000 43 H 6.661189 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282591516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2901 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000169 -0.000000058 -0.000000128 2 9 -0.000000489 0.000000208 0.000000236 3 9 -0.000000264 0.000000169 0.000000095 4 8 -0.000000101 0.000000129 -0.000000137 5 1 -0.000000110 0.000000080 -0.000000059 6 7 -0.000000424 0.000000403 -0.000000373 7 7 -0.000000422 0.000000337 -0.000000232 8 7 -0.000000303 0.000000295 -0.000000255 9 7 0.000000162 -0.000000114 0.000000034 10 7 0.000000778 -0.000000585 0.000000260 11 6 -0.000000495 0.000000421 -0.000000288 12 6 -0.000000296 0.000000325 -0.000000338 13 6 -0.000000202 0.000000189 -0.000000209 14 6 -0.000000142 0.000000143 -0.000000094 15 6 -0.000000288 0.000000095 0.000000044 16 6 -0.000000340 0.000000183 0.000000073 17 6 -0.000000433 0.000000214 0.000000196 18 6 -0.000000499 0.000000162 0.000000280 19 6 -0.000000490 0.000000152 0.000000176 20 6 -0.000000371 0.000000132 0.000000100 21 6 -0.000000047 0.000000034 -0.000000040 22 6 0.000000076 -0.000000027 -0.000000008 23 6 0.000000307 -0.000000150 -0.000000066 24 6 0.000000289 -0.000000162 0.000000008 25 6 0.000000396 -0.000000267 0.000000068 26 6 0.000000534 -0.000000323 0.000000004 27 6 0.000000634 -0.000000494 0.000000073 28 6 0.000000600 -0.000000440 0.000000148 29 6 0.000000473 -0.000000303 0.000000146 30 6 0.000000373 -0.000000300 0.000000125 31 6 0.000000643 -0.000000441 0.000000411 32 1 -0.000000600 0.000000472 -0.000000288 33 1 -0.000000214 0.000000283 -0.000000375 34 1 -0.000000296 0.000000167 0.000000026 35 1 -0.000000572 0.000000179 0.000000372 36 1 -0.000000082 0.000000037 0.000000040 37 1 0.000000401 -0.000000192 -0.000000105 38 1 0.000000548 -0.000000311 -0.000000029 39 1 0.000000714 -0.000000461 0.000000092 40 1 0.000000433 -0.000000348 0.000000298 41 1 0.000000266 -0.000000224 0.000000185 42 1 -0.000000216 0.000000207 -0.000000173 43 1 -0.000000098 0.000000184 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000778 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000019 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= 1.14D-11 DEPred=-2.17D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.40858369D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00006 -0.00006 -3.08223 D80 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D81 0.07003 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.485333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177189 5.322857 7.730772 2 9 0 -0.341231 7.439988 1.383435 3 9 0 2.915602 10.185428 4.810310 4 8 0 2.685870 5.923681 5.016330 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232855 6.059839 1.634852 7 7 0 4.966873 8.137005 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176331 15.990333 11 6 0 5.244868 7.411639 1.444660 12 6 0 4.921538 5.954233 2.915365 13 6 0 4.395560 7.545149 4.819532 14 6 0 2.882912 7.327506 5.122018 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178646 17 6 0 0.434387 8.130185 2.248613 18 6 0 0.408370 9.530881 2.237434 19 6 0 1.238061 10.186540 3.120791 20 6 0 2.025759 9.511044 4.009956 21 6 0 2.528756 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078929 6.425107 12.174329 27 6 0 0.735685 6.900967 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760099 9.173041 12.568973 30 6 0 1.102890 8.687304 11.314422 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470371 7.872778 0.493097 33 1 0 4.800239 5.041101 3.478767 34 1 0 1.170422 6.336577 3.133243 35 1 0 -0.299890 10.041765 1.588202 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205020 5.356360 12.040273 39 1 0 0.594179 6.212613 14.258561 40 1 0 0.635188 10.238389 12.727945 41 1 0 1.248199 9.369643 10.485604 42 1 0 4.649532 8.594100 4.953658 43 1 0 4.966926 6.935420 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747909 5.698568 4.235571 4.859494 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615450 11.772742 11.661763 11 C 7.299922 5.586506 4.944389 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396277 6.319814 26 C 4.708113 10.931158 8.470074 7.353274 7.243698 27 C 6.089554 12.109499 9.480972 8.694654 8.577714 28 C 6.799368 12.318273 9.330437 9.185359 9.085956 29 C 6.343520 11.372451 8.115909 8.444487 8.374000 30 C 5.031518 10.112654 6.916197 7.057578 7.002857 31 C 8.226836 13.630183 10.573413 10.612740 10.506259 32 H 8.350514 5.895314 5.523904 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759275 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725528 5.255364 5.120912 38 H 4.417922 10.968163 8.861059 7.200733 7.077779 39 H 6.775663 12.967278 10.509125 9.480374 9.347526 40 H 7.177183 11.725286 8.239662 9.071439 9.014645 41 H 4.982831 9.439243 5.971156 6.622274 6.600865 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992332 17 C 5.261971 4.540398 4.593924 6.680196 13.790672 18 C 5.973851 4.775007 5.096957 6.927517 13.765746 19 C 5.932626 4.297656 4.643829 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846632 2.313014 7.792828 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334421 10.550886 9.484365 3.731348 4.842388 27 C 12.654092 11.772831 10.752145 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216897 10.946388 10.140492 4.228175 3.520372 30 C 10.846855 9.624832 8.788613 2.840127 4.845253 31 C 14.472379 13.311938 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338793 4.246764 3.703477 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924780 7.692355 3.348816 7.729699 38 H 11.179944 10.610684 9.459455 4.089914 5.640755 39 H 13.449858 12.676780 11.608882 5.838484 3.496053 40 H 12.714383 11.289544 10.589803 4.864371 3.502419 41 H 10.255150 8.880048 8.148458 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552232 10.035725 8.145402 7.335105 8.309306 27 C 12.818404 11.359413 9.380821 8.594378 9.504694 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122954 10.994110 8.713234 7.960495 8.632864 30 C 10.779401 9.622677 7.370874 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524390 9.870862 8.192036 7.386677 8.451982 39 H 13.684393 12.143347 10.262622 9.484603 10.438845 40 H 12.512081 11.533148 9.161710 8.448410 8.997733 41 H 10.076994 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050930 10.091707 10.432514 9.805113 8.779321 27 C 10.277070 11.255669 11.504873 10.834529 9.862491 28 C 10.513567 11.392122 11.470910 10.709929 9.815242 29 C 9.562315 10.378028 10.343716 9.514398 8.658690 30 C 8.234585 9.107478 9.142521 8.330760 7.408472 31 C 11.875215 12.706057 12.722809 11.943090 11.099225 32 H 5.078571 5.339404 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579318 9.256434 8.854196 7.743557 38 H 9.098326 10.206105 10.684425 10.143416 9.078602 39 H 11.160893 12.163119 12.472086 11.842998 10.861076 40 H 9.972187 10.691175 10.516788 9.626191 8.858106 41 H 7.563358 8.369382 8.292383 7.409986 6.523696 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056906 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813046 14.034329 13.027053 11.697838 33 H 9.559101 10.911669 11.471528 10.771606 9.400142 34 H 9.041982 10.324269 10.700811 9.861384 8.512472 35 H 11.271532 12.297722 12.209847 11.065966 9.919764 36 H 6.275001 7.346107 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491179 9.599412 8.570640 7.283314 43 H 7.720264 8.969601 9.325622 8.504973 7.178279 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274452 3.869524 0.000000 35 H 13.418121 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620014 10.761941 7.267146 7.078664 10.179993 38 H 4.588495 12.564349 9.291092 8.960872 11.552644 39 H 2.677953 14.697666 11.630449 11.140921 13.266490 40 H 2.681273 13.366623 11.397664 10.371544 11.180649 41 H 4.606705 10.950686 8.969338 7.953789 9.056052 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518670 10.425861 8.902706 43 H 3.318123 6.060725 7.688035 9.794599 9.031552 41 42 43 41 H 0.000000 42 H 6.540103 0.000000 43 H 6.661148 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283001533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3214 1095. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000000040 -0.000000114 2 9 -0.000000522 0.000000181 0.000000203 3 9 -0.000000326 0.000000130 0.000000061 4 8 -0.000000136 0.000000130 -0.000000143 5 1 -0.000000093 0.000000081 -0.000000059 6 7 -0.000000494 0.000000407 -0.000000360 7 7 -0.000000429 0.000000352 -0.000000226 8 7 -0.000000344 0.000000280 -0.000000220 9 7 0.000000165 -0.000000125 0.000000058 10 7 0.000000766 -0.000000571 0.000000299 11 6 -0.000000444 0.000000391 -0.000000299 12 6 -0.000000228 0.000000323 -0.000000363 13 6 -0.000000186 0.000000227 -0.000000214 14 6 -0.000000139 0.000000062 -0.000000035 15 6 -0.000000286 0.000000252 0.000000027 16 6 -0.000000331 0.000000122 0.000000121 17 6 -0.000000470 0.000000129 0.000000151 18 6 -0.000000511 0.000000225 0.000000250 19 6 -0.000000386 0.000000179 0.000000296 20 6 -0.000000325 0.000000138 0.000000095 21 6 -0.000000052 0.000000026 0.000000004 22 6 0.000000084 -0.000000023 -0.000000062 23 6 0.000000296 -0.000000131 -0.000000054 24 6 0.000000291 -0.000000181 -0.000000033 25 6 0.000000403 -0.000000264 0.000000085 26 6 0.000000527 -0.000000309 0.000000034 27 6 0.000000635 -0.000000378 0.000000096 28 6 0.000000588 -0.000000408 0.000000182 29 6 0.000000444 -0.000000383 0.000000225 30 6 0.000000348 -0.000000283 0.000000177 31 6 0.000000705 -0.000000530 0.000000178 32 1 -0.000000601 0.000000479 -0.000000287 33 1 -0.000000214 0.000000294 -0.000000379 34 1 -0.000000294 0.000000152 0.000000023 35 1 -0.000000603 0.000000200 0.000000339 36 1 -0.000000071 0.000000028 0.000000029 37 1 0.000000395 -0.000000172 -0.000000112 38 1 0.000000579 -0.000000313 -0.000000029 39 1 0.000000739 -0.000000451 0.000000068 40 1 0.000000418 -0.000000381 0.000000279 41 1 0.000000244 -0.000000228 0.000000178 42 1 -0.000000213 0.000000205 -0.000000168 43 1 -0.000000107 0.000000183 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 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= 3.73D-11 DEPred=-5.49D-12 R=-6.80D+00 Trust test=-6.80D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.81579087D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38252 0.61748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -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 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.673623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322857 7.730770 2 9 0 -0.341230 7.440006 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992849 6 7 0 5.232851 6.059830 1.634852 7 7 0 4.966876 8.136996 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068938 9.176328 15.990334 11 6 0 5.244869 7.411629 1.444662 12 6 0 4.921532 5.954224 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434390 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511048 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078968 6.425110 12.174337 27 6 0 0.735724 6.900970 13.432912 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760061 9.173037 12.568965 30 6 0 1.102852 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936415 32 1 0 5.470375 7.872769 0.493099 33 1 0 4.800228 5.041092 3.478766 34 1 0 1.170416 6.336586 3.133241 35 1 0 -0.299875 10.041783 1.588201 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205093 5.356366 12.040289 39 1 0 0.594249 6.212617 14.258577 40 1 0 0.635119 10.238383 12.727930 41 1 0 1.248131 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966922 6.935409 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708112 10.931175 8.470072 7.353274 7.243704 27 C 6.089553 12.109514 9.480971 8.694654 8.577719 28 C 6.799368 12.318274 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968193 8.861055 7.200733 7.077790 39 H 6.775663 12.967302 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239669 9.071439 9.014636 41 H 4.982830 9.439215 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775006 5.096956 6.927518 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484356 3.731347 4.842388 27 C 12.654085 11.772824 10.752138 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179929 10.610669 9.459438 4.089912 5.640755 39 H 13.449847 12.676769 11.608869 5.838483 3.496053 40 H 12.714394 11.289557 10.589816 4.864373 3.502419 41 H 10.255162 8.880063 8.148473 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552225 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380813 8.594376 9.504699 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960496 8.632861 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930064 6.572365 5.720983 6.872479 38 H 11.524375 9.870846 8.192017 7.386673 8.451990 39 H 13.684382 12.143336 10.262608 9.484601 10.438853 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077007 9.081146 6.733445 5.967471 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432528 9.805123 8.779326 27 C 10.277079 11.255682 11.504886 10.834538 9.862495 28 C 10.513568 11.392123 11.470912 10.709932 9.815244 29 C 9.562307 10.378018 10.343707 9.514393 8.658689 30 C 8.234576 9.107467 9.142511 8.330755 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098344 10.206129 10.684448 10.143431 9.078609 39 H 11.160907 12.163138 12.472105 11.843011 10.861083 40 H 9.972173 10.691157 10.516771 9.626181 8.858103 41 H 7.563341 8.369358 8.292361 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235303 4.284384 2.808249 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697844 33 H 9.559092 10.911661 11.471528 10.771613 9.400149 34 H 9.041992 10.324278 10.700811 9.861376 8.512462 35 H 11.271549 12.297738 12.209850 11.065955 9.919752 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491168 9.599412 8.570651 7.283325 43 H 7.720248 8.969588 9.325622 8.504985 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564335 9.291075 8.960890 11.552671 39 H 2.677953 14.697656 11.630436 11.140935 13.266514 40 H 2.681273 13.366634 11.397675 10.371529 11.180627 41 H 4.606705 10.950698 8.969352 7.953770 9.056026 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340394 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518647 10.425844 8.902724 43 H 3.318123 6.060723 7.688007 9.794578 9.031573 41 42 43 41 H 0.000000 42 H 6.540126 0.000000 43 H 6.661174 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282727273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3315 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000053 -0.000000115 2 9 -0.000000497 0.000000198 0.000000227 3 9 -0.000000247 0.000000181 0.000000111 4 8 -0.000000097 0.000000137 -0.000000135 5 1 -0.000000117 0.000000077 -0.000000060 6 7 -0.000000420 0.000000413 -0.000000371 7 7 -0.000000429 0.000000336 -0.000000227 8 7 -0.000000296 0.000000304 -0.000000258 9 7 0.000000162 -0.000000086 0.000000045 10 7 0.000000771 -0.000000572 0.000000293 11 6 -0.000000492 0.000000407 -0.000000289 12 6 -0.000000303 0.000000322 -0.000000345 13 6 -0.000000207 0.000000202 -0.000000212 14 6 -0.000000145 0.000000148 -0.000000113 15 6 -0.000000284 0.000000089 0.000000042 16 6 -0.000000326 0.000000172 0.000000091 17 6 -0.000000430 0.000000246 0.000000201 18 6 -0.000000494 0.000000189 0.000000287 19 6 -0.000000506 0.000000114 0.000000158 20 6 -0.000000388 0.000000122 0.000000085 21 6 -0.000000039 0.000000032 -0.000000051 22 6 0.000000076 -0.000000048 -0.000000016 23 6 0.000000310 -0.000000156 -0.000000068 24 6 0.000000292 -0.000000196 0.000000006 25 6 0.000000391 -0.000000268 0.000000078 26 6 0.000000526 -0.000000323 0.000000028 27 6 0.000000622 -0.000000422 0.000000090 28 6 0.000000587 -0.000000427 0.000000192 29 6 0.000000462 -0.000000342 0.000000212 30 6 0.000000369 -0.000000285 0.000000146 31 6 0.000000687 -0.000000504 0.000000245 32 1 -0.000000600 0.000000473 -0.000000285 33 1 -0.000000214 0.000000281 -0.000000374 34 1 -0.000000296 0.000000169 0.000000025 35 1 -0.000000563 0.000000171 0.000000378 36 1 -0.000000082 0.000000045 0.000000043 37 1 0.000000400 -0.000000180 -0.000000112 38 1 0.000000556 -0.000000308 -0.000000030 39 1 0.000000725 -0.000000453 0.000000073 40 1 0.000000429 -0.000000365 0.000000286 41 1 0.000000259 -0.000000221 0.000000176 42 1 -0.000000218 0.000000200 -0.000000173 43 1 -0.000000094 0.000000179 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 0.000000012 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.73D-11 DEPred=-8.67D-12 R= 6.61D+00 Trust test= 6.61D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.27108912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82545 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 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0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05910 -0.00000 0.00000 -0.00002 -0.00002 0.05907 D81 0.07001 -0.00000 0.00000 -0.00003 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-3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.056567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322856 7.730771 2 9 0 -0.341231 7.439994 1.383435 3 9 0 2.915605 10.185428 4.810310 4 8 0 2.685868 5.923681 5.016329 5 1 0 1.734697 5.741365 4.992851 6 7 0 5.232854 6.059837 1.634852 7 7 0 4.966874 8.137003 2.516456 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411636 1.444660 12 6 0 4.921536 5.954231 2.915364 13 6 0 4.395560 7.545147 4.819532 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178645 17 6 0 0.434387 8.130189 2.248613 18 6 0 0.408373 9.530885 2.237434 19 6 0 1.238065 10.186542 3.120791 20 6 0 2.025762 9.511046 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078940 6.425108 12.174331 27 6 0 0.735697 6.900968 13.432905 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760088 9.173040 12.568970 30 6 0 1.102879 8.687303 11.314419 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872776 0.493098 33 1 0 4.800236 5.041098 3.478766 34 1 0 1.170420 6.336580 3.133242 35 1 0 -0.299886 10.041770 1.588202 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205041 5.356362 12.040278 39 1 0 0.594199 6.212614 14.258565 40 1 0 0.635168 10.238387 12.727940 41 1 0 1.248179 9.369642 10.485599 42 1 0 4.649533 8.594097 4.953659 43 1 0 4.966925 6.935417 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859494 7 N 6.549112 5.472251 3.696689 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712256 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068094 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931162 8.470073 7.353274 7.243700 27 C 6.089553 12.109502 9.480972 8.694655 8.577716 28 C 6.799368 12.318273 9.330437 9.185359 9.085956 29 C 6.343520 11.372447 8.115910 8.444487 8.373998 30 C 5.031517 10.112649 6.916197 7.057578 7.002855 31 C 8.226835 13.630183 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003932 6.048124 5.638171 2.759276 3.490037 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417922 10.968171 8.861058 7.200733 7.077782 39 H 6.775663 12.967284 10.509125 9.480374 9.347528 40 H 7.177183 11.725278 8.239664 9.071439 9.014643 41 H 4.982831 9.439234 5.971157 6.622274 6.600862 42 H 4.952360 6.243892 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541070 3.907105 3.596370 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680196 13.790671 18 C 5.973852 4.775007 5.096957 6.927517 13.765746 19 C 5.932626 4.297656 4.643829 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394092 2.446095 5.404887 26 C 11.334419 10.550884 9.484362 3.731348 4.842388 27 C 12.654090 11.772829 10.752143 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946390 10.140494 4.228175 3.520372 30 C 10.846857 9.624834 8.788616 2.840128 4.845253 31 C 14.472379 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218405 2.561478 9.747516 37 H 9.224715 8.924781 7.692355 3.348816 7.729699 38 H 11.179940 10.610680 9.459450 4.089914 5.640755 39 H 13.449855 12.676777 11.608878 5.838484 3.496053 40 H 12.714386 11.289548 10.589807 4.864372 3.502419 41 H 10.255154 8.880052 8.148462 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552230 10.035723 8.145399 7.335105 8.309307 27 C 12.818402 11.359412 9.380819 8.594377 9.504695 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994112 8.713236 7.960495 8.632863 30 C 10.779403 9.622679 7.370877 6.585090 7.301248 31 C 14.462023 13.213011 11.014150 10.272194 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524386 9.870858 8.192031 7.386676 8.451984 39 H 13.684390 12.143345 10.262618 9.484603 10.438847 40 H 12.512085 11.533152 9.161715 8.448411 8.997731 41 H 10.076998 9.081136 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050932 10.091710 10.432518 9.805115 8.779322 27 C 10.277073 11.255672 11.504876 10.834531 9.862492 28 C 10.513567 11.392122 11.470910 10.709929 9.815243 29 C 9.562312 10.378024 10.343713 9.514396 8.658689 30 C 8.234582 9.107474 9.142518 8.330758 7.408471 31 C 11.875215 12.706056 12.722809 11.943090 11.099225 32 H 5.078572 5.339404 5.604987 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256434 8.854196 7.743557 38 H 9.098331 10.206112 10.684431 10.143420 9.078604 39 H 11.160897 12.163124 12.472091 11.843001 10.861078 40 H 9.972182 10.691169 10.516782 9.626187 8.858105 41 H 7.563353 8.369374 8.292376 7.409981 6.523694 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027055 11.697840 33 H 9.559099 10.911668 11.471529 10.771609 9.400145 34 H 9.041985 10.324271 10.700811 9.861381 8.512468 35 H 11.271536 12.297726 12.209847 11.065962 9.919759 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491176 9.599412 8.570643 7.283317 43 H 7.720260 8.969598 9.325623 8.504977 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418121 6.260964 7.388654 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761941 7.267146 7.078664 10.179993 38 H 4.588495 12.564345 9.291088 8.960877 11.552651 39 H 2.677953 14.697663 11.630446 11.140925 13.266496 40 H 2.681273 13.366626 11.397668 10.371539 11.180642 41 H 4.606705 10.950690 8.969343 7.953783 9.056044 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518663 10.425856 8.902711 43 H 3.318123 6.060725 7.688027 9.794593 9.031558 41 42 43 41 H 0.000000 42 H 6.540110 0.000000 43 H 6.661156 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282776286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2549 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2849 1252. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000170 -0.000000029 -0.000000127 2 9 -0.000000512 0.000000186 0.000000211 3 9 -0.000000346 0.000000106 0.000000036 4 8 -0.000000132 0.000000110 -0.000000143 5 1 -0.000000083 0.000000094 -0.000000060 6 7 -0.000000456 0.000000396 -0.000000353 7 7 -0.000000425 0.000000359 -0.000000222 8 7 -0.000000320 0.000000271 -0.000000256 9 7 0.000000167 -0.000000143 0.000000033 10 7 0.000000767 -0.000000573 0.000000293 11 6 -0.000000473 0.000000408 -0.000000297 12 6 -0.000000272 0.000000319 -0.000000340 13 6 -0.000000166 0.000000214 -0.000000205 14 6 -0.000000160 0.000000059 -0.000000023 15 6 -0.000000268 0.000000239 0.000000045 16 6 -0.000000356 0.000000125 0.000000073 17 6 -0.000000477 0.000000089 0.000000161 18 6 -0.000000525 0.000000183 0.000000227 19 6 -0.000000364 0.000000237 0.000000328 20 6 -0.000000289 0.000000175 0.000000131 21 6 -0.000000062 0.000000038 0.000000032 22 6 0.000000092 -0.000000021 -0.000000053 23 6 0.000000305 -0.000000129 -0.000000074 24 6 0.000000292 -0.000000155 -0.000000018 25 6 0.000000402 -0.000000253 0.000000067 26 6 0.000000528 -0.000000317 0.000000047 27 6 0.000000630 -0.000000372 0.000000101 28 6 0.000000592 -0.000000413 0.000000174 29 6 0.000000447 -0.000000387 0.000000225 30 6 0.000000347 -0.000000271 0.000000178 31 6 0.000000702 -0.000000525 0.000000194 32 1 -0.000000600 0.000000478 -0.000000292 33 1 -0.000000213 0.000000298 -0.000000384 34 1 -0.000000295 0.000000153 0.000000024 35 1 -0.000000616 0.000000211 0.000000327 36 1 -0.000000076 0.000000016 0.000000028 37 1 0.000000396 -0.000000186 -0.000000105 38 1 0.000000570 -0.000000316 -0.000000033 39 1 0.000000736 -0.000000452 0.000000064 40 1 0.000000424 -0.000000387 0.000000276 41 1 0.000000249 -0.000000235 0.000000183 42 1 -0.000000220 0.000000206 -0.000000173 43 1 -0.000000111 0.000000189 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000020 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= 3.77D-11 DEPred=-1.06D-12 R=-3.57D+01 Trust test=-3.57D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.91842294D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 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0.00006 0.00006 0.07004 D82 -3.07191 0.00000 0.00000 0.00006 0.00006 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.031772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177169 5.322856 7.730768 2 9 0 -0.341230 7.440024 1.383431 3 9 0 2.915627 10.185426 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734681 5.741373 4.992848 6 7 0 5.232846 6.059821 1.634853 7 7 0 4.966880 8.136988 2.516460 8 7 0 4.760961 7.180739 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176325 15.990335 11 6 0 5.244870 7.411620 1.444663 12 6 0 4.921526 5.954215 2.915365 13 6 0 4.395559 7.545133 4.819534 14 6 0 2.882908 7.327503 5.122017 15 6 0 1.989007 8.115135 4.089765 16 6 0 1.184001 7.418089 3.178643 17 6 0 0.434394 8.130212 2.248611 18 6 0 0.408392 9.530908 2.237433 19 6 0 1.238089 10.186557 3.120792 20 6 0 2.025779 9.511052 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079007 6.425113 12.174346 27 6 0 0.735763 6.900972 13.432921 28 6 0 0.573058 8.281288 13.638889 29 6 0 0.760022 9.173033 12.568956 30 6 0 1.102814 8.687298 11.314405 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470379 7.872759 0.493101 33 1 0 4.800218 5.041083 3.478766 34 1 0 1.170410 6.336595 3.133239 35 1 0 -0.299861 10.041800 1.588200 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589667 4.602992 9.983520 38 1 0 1.205166 5.356372 12.040305 39 1 0 0.594319 6.212621 14.258593 40 1 0 0.635050 10.238377 12.727915 41 1 0 1.248063 9.369634 10.485573 42 1 0 4.649541 8.594081 4.953663 43 1 0 4.966918 6.935397 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472252 3.696688 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944388 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281945 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938092 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649525 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979353 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013218 9.846905 7.108284 6.396277 6.319814 26 C 4.708112 10.931192 8.470071 7.353274 7.243710 27 C 6.089552 12.109529 9.480970 8.694655 8.577724 28 C 6.799367 12.318275 9.330440 9.185359 9.085955 29 C 6.343519 11.372425 8.115917 8.444486 8.373988 30 C 5.031517 10.112625 6.916204 7.057577 7.002843 31 C 8.226834 13.630184 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003929 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417921 10.968222 8.861050 7.200733 7.077801 39 H 6.775662 12.967326 10.509121 9.480374 9.347542 40 H 7.177182 11.725238 8.239675 9.071438 9.014627 41 H 4.982830 9.439186 5.971168 6.622273 6.600841 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541071 3.907106 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927520 13.765750 19 C 5.932625 4.297654 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334405 10.550869 9.484346 3.731346 4.842387 27 C 12.654078 11.772817 10.752130 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216909 10.946403 10.140507 4.228178 3.520372 30 C 10.846867 9.624847 8.788629 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109494 7.846721 14.429964 36 H 6.332067 4.818019 4.218406 2.561478 9.747518 37 H 9.224714 8.924779 7.692353 3.348815 7.729694 38 H 11.179914 10.610653 9.459420 4.089910 5.640755 39 H 13.449836 12.676757 11.608856 5.838482 3.496052 40 H 12.714405 11.289570 10.589829 4.864375 3.502419 41 H 10.255174 8.880078 8.148489 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552217 10.035708 8.145380 7.335101 8.309316 27 C 12.818390 11.359399 9.380804 8.594375 9.504703 28 C 13.087448 11.803322 9.640253 8.875935 9.654963 29 C 12.122967 10.994123 8.713251 7.960498 8.632858 30 C 10.779415 9.622691 7.370893 6.585093 7.301242 31 C 14.462024 13.213011 11.014151 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524361 9.870830 8.191997 7.386670 8.451998 39 H 13.684372 12.143324 10.262595 9.484599 10.438860 40 H 12.512105 11.533172 9.161740 8.448416 8.997722 41 H 10.077020 9.081159 6.733464 5.967474 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613580 7.707741 8.078412 7.443880 6.350734 25 C 7.919943 8.925711 9.174697 8.480113 7.460698 26 C 9.050950 10.091735 10.432542 9.805132 8.779331 27 C 10.277088 11.255694 11.504899 10.834547 9.862500 28 C 10.513568 11.392124 11.470914 10.709934 9.815246 29 C 9.562299 10.378007 10.343698 9.514389 8.658687 30 C 8.234567 9.107456 9.142501 8.330748 7.408468 31 C 11.875216 12.706059 12.722813 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579321 9.256438 8.854199 7.743559 38 H 9.098361 10.206153 10.684470 10.143446 9.078616 39 H 11.160921 12.163158 12.472125 11.843024 10.861090 40 H 9.972159 10.691138 10.516753 9.626170 8.858099 41 H 7.563323 8.369335 8.292338 7.409957 6.523683 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490061 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563093 13.813033 14.034329 13.027066 11.697850 33 H 9.559083 10.911654 11.471527 10.771619 9.400156 34 H 9.042002 10.324286 10.700811 9.861367 8.512452 35 H 11.271565 12.297753 12.209853 11.065944 9.919739 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342146 9.491158 9.599412 8.570661 7.283337 43 H 7.720233 8.969575 9.325621 8.504997 7.178305 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090131 5.274454 3.869528 0.000000 35 H 13.418126 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267145 7.078665 10.179997 38 H 4.588496 12.564321 9.291059 8.960908 11.552698 39 H 2.677953 14.697645 11.630424 11.140949 13.266538 40 H 2.681273 13.366645 11.397686 10.371514 11.180606 41 H 4.606705 10.950711 8.969365 7.953752 9.055999 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518625 10.425828 8.902743 43 H 3.318124 6.060721 7.687978 9.794558 9.031593 41 42 43 41 H 0.000000 42 H 6.540150 0.000000 43 H 6.661200 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282573995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3392 2688. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3289 1815. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000056 -0.000000086 2 9 -0.000000502 0.000000192 0.000000215 3 9 -0.000000260 0.000000157 0.000000080 4 8 -0.000000064 0.000000122 -0.000000127 5 1 -0.000000128 0.000000084 -0.000000060 6 7 -0.000000349 0.000000416 -0.000000358 7 7 -0.000000420 0.000000353 -0.000000243 8 7 -0.000000253 0.000000290 -0.000000268 9 7 0.000000157 -0.000000101 0.000000054 10 7 0.000000773 -0.000000574 0.000000286 11 6 -0.000000544 0.000000413 -0.000000292 12 6 -0.000000375 0.000000316 -0.000000352 13 6 -0.000000211 0.000000179 -0.000000198 14 6 -0.000000167 0.000000197 -0.000000168 15 6 -0.000000262 0.000000036 0.000000074 16 6 -0.000000302 0.000000184 0.000000087 17 6 -0.000000435 0.000000274 0.000000211 18 6 -0.000000493 0.000000173 0.000000293 19 6 -0.000000532 0.000000145 0.000000127 20 6 -0.000000368 0.000000137 0.000000134 21 6 -0.000000040 0.000000045 -0.000000064 22 6 0.000000072 -0.000000062 0.000000016 23 6 0.000000321 -0.000000144 -0.000000092 24 6 0.000000296 -0.000000209 0.000000037 25 6 0.000000385 -0.000000266 0.000000052 26 6 0.000000537 -0.000000331 0.000000006 27 6 0.000000618 -0.000000452 0.000000086 28 6 0.000000589 -0.000000436 0.000000186 29 6 0.000000471 -0.000000319 0.000000192 30 6 0.000000378 -0.000000301 0.000000128 31 6 0.000000671 -0.000000480 0.000000310 32 1 -0.000000598 0.000000469 -0.000000283 33 1 -0.000000216 0.000000279 -0.000000371 34 1 -0.000000302 0.000000165 0.000000020 35 1 -0.000000558 0.000000167 0.000000379 36 1 -0.000000091 0.000000051 0.000000047 37 1 0.000000410 -0.000000169 -0.000000127 38 1 0.000000540 -0.000000296 -0.000000025 39 1 0.000000720 -0.000000458 0.000000080 40 1 0.000000434 -0.000000355 0.000000290 41 1 0.000000266 -0.000000221 0.000000181 42 1 -0.000000223 0.000000203 -0.000000180 43 1 -0.000000089 0.000000181 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 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 0.000000021 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= -2.73D-11 DEPred=-6.03D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.57677972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00007 -0.00007 -3.08224 D80 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D81 0.07004 -0.00000 0.00000 -0.00008 -0.00008 0.06997 D82 -3.07184 -0.00000 0.00000 -0.00008 -0.00008 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.866355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177189 5.322857 7.730772 2 9 0 -0.341230 7.439987 1.383434 3 9 0 2.915600 10.185428 4.810309 4 8 0 2.685870 5.923681 5.016330 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232857 6.059840 1.634853 7 7 0 4.966873 8.137006 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068935 9.176331 15.990334 11 6 0 5.244869 7.411639 1.444661 12 6 0 4.921538 5.954234 2.915365 13 6 0 4.395560 7.545150 4.819532 14 6 0 2.882911 7.327506 5.122017 15 6 0 1.989001 8.115127 4.089765 16 6 0 1.184002 7.418070 3.178645 17 6 0 0.434387 8.130184 2.248613 18 6 0 0.408369 9.530880 2.237433 19 6 0 1.238060 10.186539 3.120790 20 6 0 2.025758 9.511044 4.009955 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078927 6.425107 12.174328 27 6 0 0.735683 6.900967 13.432902 28 6 0 0.573060 8.281291 13.638889 29 6 0 0.760103 9.173041 12.568974 30 6 0 1.102893 8.687304 11.314423 31 6 0 0.218824 8.776019 14.936415 32 1 0 5.470373 7.872779 0.493098 33 1 0 4.800239 5.041101 3.478767 34 1 0 1.170422 6.336576 3.133242 35 1 0 -0.299891 10.041764 1.588201 36 1 0 2.529000 8.913010 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205015 5.356360 12.040272 39 1 0 0.594175 6.212612 14.258560 40 1 0 0.635194 10.238389 12.727946 41 1 0 1.248203 9.369643 10.485605 42 1 0 4.649531 8.594101 4.953659 43 1 0 4.966925 6.935422 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698569 4.235571 4.859494 7 N 6.549112 5.472252 3.696690 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615450 11.772742 11.661764 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810144 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108282 6.396277 6.319814 26 C 4.708113 10.931158 8.470074 7.353274 7.243698 27 C 6.089554 12.109499 9.480972 8.694654 8.577714 28 C 6.799368 12.318275 9.330437 9.185359 9.085957 29 C 6.343520 11.372454 8.115908 8.444487 8.374001 30 C 5.031518 10.112657 6.916196 7.057578 7.002857 31 C 8.226835 13.630185 10.573413 10.612740 10.506260 32 H 8.350514 5.895315 5.523905 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759275 3.490035 34 H 4.814404 2.562115 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417922 10.968162 8.861059 7.200733 7.077778 39 H 6.775663 12.967278 10.509125 9.480374 9.347526 40 H 7.177183 11.725289 8.239662 9.071439 9.014647 41 H 4.982831 9.439247 5.971155 6.622274 6.600866 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992333 17 C 5.261971 4.540399 4.593924 6.680197 13.790673 18 C 5.973852 4.775008 5.096957 6.927518 13.765748 19 C 5.932627 4.297657 4.643829 6.191727 12.975127 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653853 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792828 24 C 8.913049 8.074827 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334421 10.550887 9.484365 3.731348 4.842388 27 C 12.654092 11.772831 10.752146 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216896 10.946387 10.140491 4.228175 3.520372 30 C 10.846854 9.624831 8.788612 2.840127 4.845253 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332068 4.818019 4.218406 2.561478 9.747515 37 H 9.224714 8.924780 7.692354 3.348815 7.729699 38 H 11.179944 10.610685 9.459456 4.089914 5.640754 39 H 13.449858 12.676781 11.608882 5.838484 3.496053 40 H 12.714382 11.289543 10.589801 4.864371 3.502419 41 H 10.255149 8.880047 8.148456 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406985 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063233 7.018714 6.190330 7.090909 26 C 11.552233 10.035725 8.145402 7.335105 8.309306 27 C 12.818404 11.359413 9.380821 8.594378 9.504694 28 C 13.087448 11.803322 9.640252 8.875935 9.654961 29 C 12.122954 10.994109 8.713233 7.960495 8.632865 30 C 10.779401 9.622676 7.370873 6.585089 7.301250 31 C 14.462023 13.213010 11.014149 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687924 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524391 9.870863 8.192037 7.386678 8.451982 39 H 13.684393 12.143348 10.262623 9.484604 10.438845 40 H 12.512080 11.533147 9.161709 8.448410 8.997734 41 H 10.076993 9.081131 6.733425 5.967467 6.559677 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613579 7.707738 8.078408 7.443876 6.350731 25 C 7.919942 8.925708 9.174693 8.480109 7.460695 26 C 9.050930 10.091707 10.432514 9.805113 8.779321 27 C 10.277071 11.255669 11.504873 10.834529 9.862491 28 C 10.513568 11.392123 11.470911 10.709930 9.815243 29 C 9.562316 10.378030 10.343718 9.514399 8.658691 30 C 8.234586 9.107480 9.142523 8.330762 7.408473 31 C 11.875216 12.706058 12.722810 11.943090 11.099225 32 H 5.078572 5.339405 5.604988 5.492789 5.188215 33 H 4.337882 5.487839 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098326 10.206105 10.684425 10.143416 9.078602 39 H 11.160893 12.163118 12.472086 11.842998 10.861076 40 H 9.972189 10.691178 10.516791 9.626192 8.858107 41 H 7.563360 8.369384 8.292385 7.409987 6.523697 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250964 8.699100 34 H 3.901882 4.645474 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130776 43 H 2.765979 3.475564 5.226294 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813046 14.034329 13.027053 11.697837 33 H 9.559101 10.911669 11.471528 10.771605 9.400141 34 H 9.041983 10.324270 10.700812 9.861386 8.512473 35 H 11.271532 12.297722 12.209849 11.065968 9.919766 36 H 6.275001 7.346107 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342171 9.491179 9.599411 8.570639 7.283313 43 H 7.720264 8.969601 9.325621 8.504971 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418123 6.260965 7.388653 4.275206 0.000000 36 H 8.652552 6.856887 5.466865 4.527235 5.863935 37 H 6.620014 10.761941 7.267145 7.078664 10.179993 38 H 4.588495 12.564349 9.291092 8.960871 11.552643 39 H 2.677953 14.697666 11.630449 11.140921 13.266490 40 H 2.681273 13.366622 11.397663 10.371546 11.180652 41 H 4.606705 10.950685 8.969337 7.953791 9.056055 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550267 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518671 10.425861 8.902704 43 H 3.318123 6.060724 7.688036 9.794599 9.031550 41 42 43 41 H 0.000000 42 H 6.540101 0.000000 43 H 6.661145 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282656296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000061 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2643 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3231 1147. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000000034 -0.000000144 2 9 -0.000000486 0.000000215 0.000000244 3 9 -0.000000350 0.000000115 0.000000045 4 8 -0.000000152 0.000000115 -0.000000152 5 1 -0.000000079 0.000000090 -0.000000059 6 7 -0.000000521 0.000000391 -0.000000364 7 7 -0.000000425 0.000000350 -0.000000215 8 7 -0.000000365 0.000000273 -0.000000236 9 7 0.000000168 -0.000000129 0.000000034 10 7 0.000000766 -0.000000576 0.000000288 11 6 -0.000000432 0.000000408 -0.000000295 12 6 -0.000000203 0.000000330 -0.000000338 13 6 -0.000000158 0.000000218 -0.000000225 14 6 -0.000000126 0.000000017 0.000000020 15 6 -0.000000296 0.000000279 0.000000018 16 6 -0.000000399 0.000000133 0.000000046 17 6 -0.000000473 0.000000042 0.000000151 18 6 -0.000000521 0.000000168 0.000000228 19 6 -0.000000343 0.000000218 0.000000349 20 6 -0.000000294 0.000000187 0.000000104 21 6 -0.000000064 0.000000036 0.000000033 22 6 0.000000092 -0.000000016 -0.000000074 23 6 0.000000294 -0.000000132 -0.000000063 24 6 0.000000285 -0.000000147 -0.000000030 25 6 0.000000409 -0.000000259 0.000000083 26 6 0.000000524 -0.000000307 0.000000060 27 6 0.000000644 -0.000000377 0.000000093 28 6 0.000000595 -0.000000417 0.000000166 29 6 0.000000439 -0.000000390 0.000000212 30 6 0.000000338 -0.000000264 0.000000186 31 6 0.000000699 -0.000000518 0.000000206 32 1 -0.000000602 0.000000481 -0.000000294 33 1 -0.000000213 0.000000296 -0.000000383 34 1 -0.000000289 0.000000157 0.000000031 35 1 -0.000000622 0.000000218 0.000000326 36 1 -0.000000069 0.000000020 0.000000024 37 1 0.000000390 -0.000000199 -0.000000092 38 1 0.000000582 -0.000000325 -0.000000034 39 1 0.000000740 -0.000000450 0.000000065 40 1 0.000000419 -0.000000385 0.000000277 41 1 0.000000243 -0.000000233 0.000000179 42 1 -0.000000212 0.000000214 -0.000000166 43 1 -0.000000117 0.000000188 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 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= 3.23D-11 DEPred=-8.87D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.39245967D-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: 0.39493 0.60507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 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1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 0.00000 1.83187 A22 1.94565 0.00000 -0.00000 0.00000 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0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 -0.00000 0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 -0.00000 0.00000 0.07013 D62 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 -0.00000 0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 -0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 -0.00000 0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 -0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 0.00000 -0.03892 D68 3.03264 0.00000 -0.00000 0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 0.00000 0.06675 D72 -3.12430 0.00000 -0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 -0.00000 0.00000 -3.08180 D74 0.01033 0.00000 -0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 -0.00000 0.00000 0.00781 D76 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.314455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322857 7.730770 2 9 0 -0.341230 7.440009 1.383432 3 9 0 2.915616 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016327 5 1 0 1.734688 5.741370 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411627 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395559 7.545140 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434391 8.130201 2.248611 18 6 0 0.408383 9.530897 2.237433 19 6 0 1.238077 10.186550 3.120791 20 6 0 2.025771 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078975 6.425111 12.174339 27 6 0 0.735732 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760054 9.173036 12.568963 30 6 0 1.102845 8.687300 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872767 0.493100 33 1 0 4.800226 5.041090 3.478767 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299873 10.041786 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602992 9.983522 38 1 0 1.205106 5.356367 12.040292 39 1 0 0.594263 6.212617 14.258580 40 1 0 0.635107 10.238382 12.727927 41 1 0 1.248118 9.369638 10.485585 42 1 0 4.649537 8.594089 4.953661 43 1 0 4.966921 6.935407 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931179 8.470072 7.353274 7.243705 27 C 6.089553 12.109518 9.480971 8.694654 8.577720 28 C 6.799367 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372437 8.115914 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226835 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968199 8.861054 7.200733 7.077792 39 H 6.775662 12.967308 10.509123 9.480374 9.347536 40 H 7.177183 11.725259 8.239670 9.071439 9.014635 41 H 4.982830 9.439210 5.971163 6.622273 6.600851 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191728 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484354 3.731347 4.842388 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140500 4.228177 3.520372 30 C 10.846862 9.624841 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348815 7.729696 38 H 11.179926 10.610665 9.459434 4.089912 5.640755 39 H 13.449845 12.676766 11.608866 5.838483 3.496053 40 H 12.714396 11.289560 10.589818 4.864373 3.502419 41 H 10.255164 8.880066 8.148476 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145389 7.335103 8.309312 27 C 12.818396 11.359404 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713244 7.960497 8.632861 30 C 10.779409 9.622684 7.370885 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192013 7.386673 8.451992 39 H 13.684380 12.143333 10.262606 9.484601 10.438854 40 H 12.512095 11.533162 9.161727 8.448414 8.997727 41 H 10.077009 9.081148 6.733448 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050942 10.091724 10.432531 9.805125 8.779327 27 C 10.277082 11.255685 11.504889 10.834540 9.862497 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378017 10.343706 9.514393 8.658689 30 C 8.234575 9.107466 9.142510 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579321 9.256436 8.854198 7.743558 38 H 9.098348 10.206134 10.684453 10.143434 9.078610 39 H 11.160911 12.163143 12.472110 11.843014 10.861084 40 H 9.972171 10.691154 10.516768 9.626179 8.858102 41 H 7.563338 8.369355 8.292357 7.409969 6.523689 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134462 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723820 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813038 14.034329 13.027061 11.697845 33 H 9.559090 10.911659 11.471527 10.771613 9.400150 34 H 9.041995 10.324280 10.700812 9.861375 8.512461 35 H 11.271553 12.297741 12.209851 11.065954 9.919750 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342156 9.491166 9.599411 8.570652 7.283327 43 H 7.720245 8.969585 9.325621 8.504987 7.178294 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078665 10.179996 38 H 4.588495 12.564332 9.291071 8.960894 11.552677 39 H 2.677953 14.697654 11.630434 11.140939 13.266519 40 H 2.681273 13.366636 11.397677 10.371527 11.180624 41 H 4.606705 10.950701 8.969354 7.953767 9.056022 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518643 10.425841 8.902728 43 H 3.318123 6.060722 7.688001 9.794574 9.031576 41 42 43 41 H 0.000000 42 H 6.540131 0.000000 43 H 6.661178 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282484405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000037 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2521 1723. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000057 -0.000000131 2 9 -0.000000495 0.000000200 0.000000228 3 9 -0.000000229 0.000000196 0.000000126 4 8 -0.000000099 0.000000146 -0.000000136 5 1 -0.000000116 0.000000074 -0.000000059 6 7 -0.000000422 0.000000413 -0.000000377 7 7 -0.000000425 0.000000333 -0.000000233 8 7 -0.000000298 0.000000307 -0.000000258 9 7 0.000000167 -0.000000076 0.000000019 10 7 0.000000772 -0.000000574 0.000000289 11 6 -0.000000493 0.000000413 -0.000000283 12 6 -0.000000298 0.000000320 -0.000000340 13 6 -0.000000220 0.000000193 -0.000000206 14 6 -0.000000141 0.000000162 -0.000000119 15 6 -0.000000292 0.000000064 0.000000039 16 6 -0.000000318 0.000000186 0.000000100 17 6 -0.000000418 0.000000282 0.000000210 18 6 -0.000000484 0.000000193 0.000000301 19 6 -0.000000534 0.000000079 0.000000126 20 6 -0.000000412 0.000000109 0.000000069 21 6 -0.000000038 0.000000030 -0.000000062 22 6 0.000000074 -0.000000036 -0.000000009 23 6 0.000000309 -0.000000168 -0.000000064 24 6 0.000000289 -0.000000190 0.000000016 25 6 0.000000391 -0.000000264 0.000000080 26 6 0.000000525 -0.000000328 0.000000035 27 6 0.000000621 -0.000000415 0.000000093 28 6 0.000000586 -0.000000425 0.000000200 29 6 0.000000460 -0.000000345 0.000000218 30 6 0.000000369 -0.000000276 0.000000142 31 6 0.000000686 -0.000000502 0.000000248 32 1 -0.000000600 0.000000471 -0.000000284 33 1 -0.000000214 0.000000280 -0.000000373 34 1 -0.000000297 0.000000171 0.000000025 35 1 -0.000000553 0.000000162 0.000000389 36 1 -0.000000083 0.000000042 0.000000046 37 1 0.000000398 -0.000000195 -0.000000102 38 1 0.000000553 -0.000000316 -0.000000033 39 1 0.000000722 -0.000000457 0.000000073 40 1 0.000000433 -0.000000363 0.000000285 41 1 0.000000264 -0.000000221 0.000000175 42 1 -0.000000215 0.000000200 -0.000000174 43 1 -0.000000092 0.000000181 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 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 0.000000018 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= -3.77D-11 DEPred=-1.31D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.35450570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71394 0.28606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 0.00000 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0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.698405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177181 5.322856 7.730770 2 9 0 -0.341231 7.440003 1.383434 3 9 0 2.915612 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734692 5.741368 4.992850 6 7 0 5.232852 6.059832 1.634852 7 7 0 4.966876 8.136998 2.516457 8 7 0 4.760962 7.180750 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444661 12 6 0 4.921533 5.954226 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418078 3.178645 17 6 0 0.434390 8.130196 2.248613 18 6 0 0.408379 9.530892 2.237434 19 6 0 1.238072 10.186547 3.120791 20 6 0 2.025767 9.511048 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078961 6.425110 12.174336 27 6 0 0.735717 6.900969 13.432910 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760068 9.173038 12.568966 30 6 0 1.102859 8.687301 11.314415 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872771 0.493099 33 1 0 4.800231 5.041093 3.478766 34 1 0 1.170417 6.336584 3.133241 35 1 0 -0.299879 10.041779 1.588202 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205079 5.356365 12.040286 39 1 0 0.594236 6.212616 14.258574 40 1 0 0.635132 10.238384 12.727932 41 1 0 1.248143 9.369639 10.485591 42 1 0 4.649536 8.594092 4.953660 43 1 0 4.966923 6.935411 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472252 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708112 10.931171 8.470073 7.353274 7.243703 27 C 6.089553 12.109511 9.480971 8.694655 8.577718 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372440 8.115912 8.444486 8.373995 30 C 5.031517 10.112642 6.916200 7.057577 7.002851 31 C 8.226835 13.630183 10.573415 10.612740 10.506258 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255364 5.120913 38 H 4.417922 10.968187 8.861055 7.200733 7.077788 39 H 6.775663 12.967297 10.509124 9.480374 9.347532 40 H 7.177183 11.725266 8.239667 9.071439 9.014638 41 H 4.982830 9.439219 5.971161 6.622273 6.600855 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643829 6.191727 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334415 10.550880 9.484357 3.731347 4.842388 27 C 12.654087 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624838 8.788620 2.840128 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179932 10.610672 9.459441 4.089913 5.640755 39 H 13.449849 12.676771 11.608871 5.838483 3.496053 40 H 12.714392 11.289555 10.589813 4.864373 3.502419 41 H 10.255160 8.880060 8.148470 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145393 7.335104 8.309310 27 C 12.818398 11.359408 9.380814 8.594377 9.504698 28 C 13.087449 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622682 7.370882 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524378 9.870849 8.192020 7.386674 8.451989 39 H 13.684384 12.143338 10.262611 9.484602 10.438851 40 H 12.512091 11.533158 9.161722 8.448412 8.997728 41 H 10.077005 9.081143 6.733442 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050938 10.091718 10.432525 9.805120 8.779325 27 C 10.277078 11.255679 11.504883 10.834536 9.862494 28 C 10.513567 11.392123 11.470911 10.709931 9.815244 29 C 9.562308 10.378019 10.343708 9.514394 8.658689 30 C 8.234577 9.107469 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743557 38 H 9.098341 10.206125 10.684443 10.143428 9.078608 39 H 11.160905 12.163134 12.472101 11.843008 10.861081 40 H 9.972175 10.691160 10.516773 9.626182 8.858103 41 H 7.563344 8.369362 8.292364 7.409974 6.523690 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563102 13.813041 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771612 9.400148 34 H 9.041990 10.324276 10.700811 9.861377 8.512464 35 H 11.271545 12.297734 12.209849 11.065956 9.919753 36 H 6.275000 7.346105 7.333727 6.231866 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342160 9.491170 9.599412 8.570649 7.283323 43 H 7.720251 8.969591 9.325622 8.504983 7.178290 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418123 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564338 9.291078 8.960886 11.552666 39 H 2.677953 14.697658 11.630439 11.140933 13.266509 40 H 2.681273 13.366632 11.397673 10.371532 11.180631 41 H 4.606705 10.950696 8.969349 7.953773 9.056030 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117523 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518651 10.425847 8.902721 43 H 3.318123 6.060724 7.688012 9.794582 9.031569 41 42 43 41 H 0.000000 42 H 6.540122 0.000000 43 H 6.661169 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282588427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3169 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000000028 -0.000000140 2 9 -0.000000510 0.000000188 0.000000211 3 9 -0.000000341 0.000000102 0.000000032 4 8 -0.000000123 0.000000110 -0.000000137 5 1 -0.000000085 0.000000094 -0.000000060 6 7 -0.000000420 0.000000393 -0.000000358 7 7 -0.000000427 0.000000346 -0.000000218 8 7 -0.000000294 0.000000277 -0.000000274 9 7 0.000000172 -0.000000127 0.000000012 10 7 0.000000768 -0.000000571 0.000000296 11 6 -0.000000496 0.000000421 -0.000000294 12 6 -0.000000311 0.000000327 -0.000000329 13 6 -0.000000170 0.000000209 -0.000000203 14 6 -0.000000169 0.000000101 -0.000000041 15 6 -0.000000276 0.000000207 0.000000039 16 6 -0.000000339 0.000000146 0.000000076 17 6 -0.000000465 0.000000113 0.000000181 18 6 -0.000000519 0.000000182 0.000000237 19 6 -0.000000385 0.000000209 0.000000301 20 6 -0.000000297 0.000000171 0.000000143 21 6 -0.000000061 0.000000043 0.000000016 22 6 0.000000091 -0.000000023 -0.000000050 23 6 0.000000311 -0.000000154 -0.000000079 24 6 0.000000290 -0.000000146 0.000000013 25 6 0.000000395 -0.000000247 0.000000062 26 6 0.000000526 -0.000000326 0.000000060 27 6 0.000000622 -0.000000363 0.000000108 28 6 0.000000589 -0.000000415 0.000000180 29 6 0.000000449 -0.000000388 0.000000239 30 6 0.000000351 -0.000000262 0.000000176 31 6 0.000000705 -0.000000530 0.000000182 32 1 -0.000000598 0.000000475 -0.000000292 33 1 -0.000000213 0.000000295 -0.000000385 34 1 -0.000000297 0.000000160 0.000000023 35 1 -0.000000608 0.000000204 0.000000334 36 1 -0.000000079 0.000000009 0.000000031 37 1 0.000000397 -0.000000198 -0.000000098 38 1 0.000000566 -0.000000319 -0.000000035 39 1 0.000000736 -0.000000453 0.000000061 40 1 0.000000426 -0.000000387 0.000000274 41 1 0.000000253 -0.000000233 0.000000179 42 1 -0.000000224 0.000000196 -0.000000176 43 1 -0.000000107 0.000000190 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000307 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 0.000000015 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= 1.00D-11 DEPred=-1.70D-12 R=-5.89D+00 Trust test=-5.89D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.11326529D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 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0.00004 0.07004 D82 -3.07189 0.00000 0.00000 0.00004 0.00004 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.052866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177171 5.322857 7.730768 2 9 0 -0.341229 7.440021 1.383431 3 9 0 2.915624 10.185426 4.810313 4 8 0 2.685854 5.923681 5.016326 5 1 0 1.734682 5.741372 4.992848 6 7 0 5.232847 6.059822 1.634853 7 7 0 4.966880 8.136989 2.516460 8 7 0 4.760961 7.180741 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068938 9.176326 15.990335 11 6 0 5.244871 7.411622 1.444663 12 6 0 4.921527 5.954217 2.915365 13 6 0 4.395559 7.545135 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089764 16 6 0 1.184001 7.418087 3.178643 17 6 0 0.434394 8.130209 2.248610 18 6 0 0.408391 9.530906 2.237432 19 6 0 1.238086 10.186555 3.120791 20 6 0 2.025777 9.511052 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079000 6.425113 12.174345 27 6 0 0.735756 6.900971 13.432919 28 6 0 0.573058 8.281289 13.638890 29 6 0 0.760029 9.173034 12.568958 30 6 0 1.102821 8.687299 11.314407 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470379 7.872761 0.493102 33 1 0 4.800219 5.041085 3.478766 34 1 0 1.170411 6.336593 3.133239 35 1 0 -0.299863 10.041797 1.588199 36 1 0 2.529009 8.913009 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205152 5.356371 12.040302 39 1 0 0.594306 6.212620 14.258590 40 1 0 0.635063 10.238378 12.727918 41 1 0 1.248076 9.369635 10.485576 42 1 0 4.649539 8.594083 4.953663 43 1 0 4.966918 6.935399 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549109 5.472252 3.696689 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712258 11.615454 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112432 4.933777 4.880473 25 C 4.013218 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931190 8.470071 7.353274 7.243709 27 C 6.089552 12.109527 9.480971 8.694655 8.577723 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372428 8.115916 8.444486 8.373989 30 C 5.031517 10.112629 6.916203 7.057577 7.002845 31 C 8.226834 13.630185 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048125 5.638171 2.759277 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968218 8.861051 7.200733 7.077799 39 H 6.775662 12.967323 10.509122 9.480374 9.347541 40 H 7.177183 11.725244 8.239674 9.071439 9.014629 41 H 4.982830 9.439192 5.971167 6.622273 6.600844 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334406 10.550871 9.484348 3.731346 4.842387 27 C 12.654079 11.772818 10.752131 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216908 10.946401 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788627 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348815 7.729695 38 H 11.179917 10.610655 9.459423 4.089911 5.640755 39 H 13.449838 12.676759 11.608859 5.838482 3.496052 40 H 12.714402 11.289568 10.589826 4.864374 3.502419 41 H 10.255172 8.880075 8.148486 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552218 10.035709 8.145382 7.335102 8.309316 27 C 12.818391 11.359400 9.380805 8.594375 9.504703 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122966 10.994121 8.713249 7.960498 8.632859 30 C 10.779414 9.622689 7.370891 6.585092 7.301243 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524363 9.870832 8.192001 7.386670 8.451997 39 H 13.684373 12.143326 10.262597 9.484600 10.438859 40 H 12.512102 11.533169 9.161737 8.448415 8.997723 41 H 10.077017 9.081157 6.733460 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350734 25 C 7.919944 8.925711 9.174698 8.480113 7.460698 26 C 9.050949 10.091733 10.432540 9.805131 8.779330 27 C 10.277087 11.255693 11.504897 10.834546 9.862500 28 C 10.513569 11.392125 11.470915 10.709935 9.815246 29 C 9.562301 10.378010 10.343701 9.514390 8.658688 30 C 8.234570 9.107459 9.142504 8.330750 7.408468 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098359 10.206149 10.684467 10.143443 9.078615 39 H 11.160919 12.163155 12.472122 11.843022 10.861089 40 H 9.972163 10.691143 10.516758 9.626173 8.858100 41 H 7.563327 8.369340 8.292343 7.409960 6.523685 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563094 13.813034 14.034329 13.027065 11.697849 33 H 9.559085 10.911655 11.471527 10.771617 9.400154 34 H 9.042001 10.324285 10.700811 9.861369 8.512455 35 H 11.271563 12.297751 12.209853 11.065947 9.919743 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342148 9.491160 9.599411 8.570659 7.283334 43 H 7.720235 8.969577 9.325621 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869527 0.000000 35 H 13.418127 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267144 7.078666 10.179998 38 H 4.588495 12.564324 9.291061 8.960905 11.552694 39 H 2.677953 14.697647 11.630426 11.140947 13.266534 40 H 2.681273 13.366643 11.397684 10.371518 11.180611 41 H 4.606704 10.950709 8.969362 7.953756 9.056005 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518629 10.425831 8.902739 43 H 3.318124 6.060721 7.687983 9.794561 9.031589 41 42 43 41 H 0.000000 42 H 6.540145 0.000000 43 H 6.661194 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282527578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3392 2688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000153 -0.000000050 -0.000000104 2 9 -0.000000503 0.000000193 0.000000216 3 9 -0.000000275 0.000000151 0.000000076 4 8 -0.000000084 0.000000121 -0.000000131 5 1 -0.000000116 0.000000084 -0.000000059 6 7 -0.000000382 0.000000409 -0.000000362 7 7 -0.000000420 0.000000347 -0.000000236 8 7 -0.000000275 0.000000289 -0.000000267 9 7 0.000000160 -0.000000103 0.000000042 10 7 0.000000772 -0.000000574 0.000000287 11 6 -0.000000523 0.000000419 -0.000000293 12 6 -0.000000342 0.000000319 -0.000000342 13 6 -0.000000204 0.000000185 -0.000000201 14 6 -0.000000160 0.000000173 -0.000000130 15 6 -0.000000272 0.000000081 0.000000060 16 6 -0.000000312 0.000000175 0.000000090 17 6 -0.000000440 0.000000239 0.000000200 18 6 -0.000000496 0.000000181 0.000000285 19 6 -0.000000500 0.000000148 0.000000163 20 6 -0.000000360 0.000000141 0.000000125 21 6 -0.000000043 0.000000041 -0.000000050 22 6 0.000000077 -0.000000052 -0.000000000 23 6 0.000000315 -0.000000148 -0.000000083 24 6 0.000000292 -0.000000193 0.000000028 25 6 0.000000391 -0.000000262 0.000000057 26 6 0.000000534 -0.000000332 0.000000021 27 6 0.000000621 -0.000000430 0.000000090 28 6 0.000000589 -0.000000428 0.000000187 29 6 0.000000464 -0.000000337 0.000000202 30 6 0.000000371 -0.000000288 0.000000138 31 6 0.000000679 -0.000000491 0.000000282 32 1 -0.000000599 0.000000470 -0.000000285 33 1 -0.000000215 0.000000283 -0.000000374 34 1 -0.000000301 0.000000164 0.000000021 35 1 -0.000000568 0.000000174 0.000000371 36 1 -0.000000087 0.000000042 0.000000043 37 1 0.000000406 -0.000000177 -0.000000118 38 1 0.000000547 -0.000000304 -0.000000029 39 1 0.000000722 -0.000000458 0.000000075 40 1 0.000000433 -0.000000362 0.000000286 41 1 0.000000264 -0.000000224 0.000000179 42 1 -0.000000220 0.000000203 -0.000000178 43 1 -0.000000095 0.000000183 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-2.05D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.53747250D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 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3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.575701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322857 7.730771 2 9 0 -0.341230 7.439997 1.383433 3 9 0 2.915607 10.185428 4.810311 4 8 0 2.685865 5.923681 5.016329 5 1 0 1.734694 5.741366 4.992850 6 7 0 5.232854 6.059834 1.634853 7 7 0 4.966875 8.137001 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244870 7.411634 1.444662 12 6 0 4.921535 5.954229 2.915365 13 6 0 4.395559 7.545145 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178644 17 6 0 0.434389 8.130192 2.248612 18 6 0 0.408375 9.530888 2.237433 19 6 0 1.238068 10.186544 3.120791 20 6 0 2.025763 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078948 6.425109 12.174333 27 6 0 0.735705 6.900968 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760081 9.173039 12.568969 30 6 0 1.102871 8.687302 11.314418 31 6 0 0.218823 8.776018 14.936416 32 1 0 5.470375 7.872773 0.493099 33 1 0 4.800233 5.041096 3.478767 34 1 0 1.170419 6.336581 3.133241 35 1 0 -0.299882 10.041773 1.588200 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205056 5.356363 12.040281 39 1 0 0.594214 6.212615 14.258569 40 1 0 0.635155 10.238386 12.727938 41 1 0 1.248165 9.369641 10.485596 42 1 0 4.649533 8.594096 4.953660 43 1 0 4.966923 6.935415 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712259 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931168 8.470073 7.353274 7.243701 27 C 6.089553 12.109508 9.480971 8.694654 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372446 8.115911 8.444486 8.373997 30 C 5.031517 10.112648 6.916198 7.057577 7.002854 31 C 8.226835 13.630185 10.573414 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048123 5.638171 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725528 5.255364 5.120913 38 H 4.417922 10.968179 8.861057 7.200733 7.077785 39 H 6.775663 12.967291 10.509124 9.480374 9.347530 40 H 7.177183 11.725276 8.239665 9.071439 9.014641 41 H 4.982830 9.439231 5.971159 6.622274 6.600860 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261972 4.540399 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932627 4.297656 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550882 9.484360 3.731347 4.842388 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216900 10.946392 10.140495 4.228176 3.520372 30 C 10.846858 9.624836 8.788617 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179936 10.610676 9.459446 4.089913 5.640755 39 H 13.449852 12.676774 11.608875 5.838483 3.496053 40 H 12.714388 11.289551 10.589809 4.864372 3.502419 41 H 10.255156 8.880055 8.148465 2.473923 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859537 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035720 8.145396 7.335104 8.309309 27 C 12.818400 11.359409 9.380817 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122957 10.994112 8.713237 7.960496 8.632863 30 C 10.779405 9.622679 7.370878 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524382 9.870854 8.192026 7.386675 8.451987 39 H 13.684387 12.143341 10.262615 9.484603 10.438849 40 H 12.512087 11.533154 9.161717 8.448411 8.997731 41 H 10.077000 9.081138 6.733435 5.967469 6.559672 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050936 10.091715 10.432522 9.805118 8.779324 27 C 10.277076 11.255677 11.504881 10.834534 9.862493 28 C 10.513568 11.392124 11.470912 10.709931 9.815244 29 C 9.562312 10.378024 10.343713 9.514397 8.658690 30 C 8.234581 9.107474 9.142517 8.330758 7.408471 31 C 11.875216 12.706059 12.722811 11.943092 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098336 10.206118 10.684437 10.143424 9.078606 39 H 11.160901 12.163129 12.472097 11.843005 10.861080 40 H 9.972181 10.691167 10.516781 9.626187 8.858105 41 H 7.563350 8.369371 8.292373 7.409979 6.523693 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813042 14.034329 13.027056 11.697841 33 H 9.559096 10.911665 11.471527 10.771609 9.400145 34 H 9.041988 10.324274 10.700812 9.861381 8.512468 35 H 11.271542 12.297731 12.209850 11.065962 9.919759 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342164 9.491173 9.599411 8.570645 7.283319 43 H 7.720256 8.969594 9.325621 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564342 9.291083 8.960882 11.552658 39 H 2.677953 14.697661 11.630442 11.140929 13.266503 40 H 2.681273 13.366628 11.397669 10.371538 11.180640 41 H 4.606705 10.950692 8.969344 7.953780 9.056040 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518658 10.425852 8.902714 43 H 3.318123 6.060723 7.688020 9.794588 9.031561 41 42 43 41 H 0.000000 42 H 6.540114 0.000000 43 H 6.661160 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282624439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000039 -0.000023 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000180 -0.000000040 -0.000000139 2 9 -0.000000490 0.000000209 0.000000238 3 9 -0.000000325 0.000000129 0.000000058 4 8 -0.000000134 0.000000117 -0.000000147 5 1 -0.000000089 0.000000087 -0.000000059 6 7 -0.000000484 0.000000397 -0.000000365 7 7 -0.000000426 0.000000348 -0.000000221 8 7 -0.000000340 0.000000280 -0.000000245 9 7 0.000000167 -0.000000123 0.000000037 10 7 0.000000767 -0.000000575 0.000000290 11 6 -0.000000455 0.000000409 -0.000000293 12 6 -0.000000241 0.000000327 -0.000000341 13 6 -0.000000171 0.000000212 -0.000000218 14 6 -0.000000136 0.000000060 -0.000000020 15 6 -0.000000291 0.000000222 0.000000026 16 6 -0.000000376 0.000000145 0.000000057 17 6 -0.000000461 0.000000099 0.000000167 18 6 -0.000000515 0.000000171 0.000000243 19 6 -0.000000389 0.000000192 0.000000296 20 6 -0.000000315 0.000000174 0.000000106 21 6 -0.000000058 0.000000037 0.000000010 22 6 0.000000086 -0.000000024 -0.000000054 23 6 0.000000299 -0.000000139 -0.000000064 24 6 0.000000288 -0.000000154 -0.000000016 25 6 0.000000403 -0.000000260 0.000000077 26 6 0.000000526 -0.000000314 0.000000051 27 6 0.000000637 -0.000000389 0.000000092 28 6 0.000000593 -0.000000419 0.000000173 29 6 0.000000446 -0.000000377 0.000000212 30 6 0.000000347 -0.000000270 0.000000173 31 6 0.000000695 -0.000000513 0.000000221 32 1 -0.000000601 0.000000478 -0.000000291 33 1 -0.000000213 0.000000292 -0.000000381 34 1 -0.000000292 0.000000160 0.000000029 35 1 -0.000000606 0.000000205 0.000000340 36 1 -0.000000074 0.000000026 0.000000030 37 1 0.000000394 -0.000000194 -0.000000098 38 1 0.000000573 -0.000000320 -0.000000033 39 1 0.000000735 -0.000000453 0.000000068 40 1 0.000000423 -0.000000379 0.000000279 41 1 0.000000249 -0.000000231 0.000000179 42 1 -0.000000215 0.000000211 -0.000000168 43 1 -0.000000111 0.000000186 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000016 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= -1.36D-12 DEPred=-3.58D-12 R= 3.82D-01 Trust test= 3.82D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.00314721D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 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0.00007 0.00007 0.07006 D82 -3.07190 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.528376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322856 7.730767 2 9 0 -0.341229 7.440031 1.383430 3 9 0 2.915631 10.185426 4.810314 4 8 0 2.685849 5.923681 5.016325 5 1 0 1.734677 5.741375 4.992847 6 7 0 5.232844 6.059816 1.634853 7 7 0 4.966882 8.136984 2.516461 8 7 0 4.760960 7.180736 3.466588 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176324 15.990335 11 6 0 5.244871 7.411616 1.444664 12 6 0 4.921523 5.954212 2.915366 13 6 0 4.395559 7.545130 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418093 3.178642 17 6 0 0.434396 8.130217 2.248610 18 6 0 0.408397 9.530914 2.237432 19 6 0 1.238095 10.186560 3.120792 20 6 0 2.025783 9.511054 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079023 6.425114 12.174350 27 6 0 0.735779 6.900973 13.432925 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760006 9.173032 12.568953 30 6 0 1.102798 8.687297 11.314401 31 6 0 0.218821 8.776014 14.936416 32 1 0 5.470381 7.872755 0.493102 33 1 0 4.800214 5.041079 3.478766 34 1 0 1.170408 6.336599 3.133238 35 1 0 -0.299855 10.041807 1.588199 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589662 4.602993 9.983519 38 1 0 1.205196 5.356375 12.040312 39 1 0 0.594348 6.212623 14.258600 40 1 0 0.635022 10.238374 12.727909 41 1 0 1.248036 9.369632 10.485567 42 1 0 4.649542 8.594077 4.953664 43 1 0 4.966916 6.935392 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696689 4.043654 4.724254 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251600 10 N 9.386941 14.712258 11.615456 11.772741 11.661760 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479231 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931200 8.470070 7.353274 7.243712 27 C 6.089552 12.109536 9.480970 8.694655 8.577726 28 C 6.799367 12.318276 9.330441 9.185359 9.085955 29 C 6.343519 11.372420 8.115919 8.444486 8.373986 30 C 5.031517 10.112620 6.916206 7.057577 7.002841 31 C 8.226834 13.630185 10.573418 10.612740 10.506257 32 H 8.350511 5.895315 5.523903 5.657919 6.224626 33 H 5.003928 6.048126 5.638171 2.759277 3.490039 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259518 7.725529 5.255365 5.120913 38 H 4.417921 10.968235 8.861049 7.200733 7.077806 39 H 6.775662 12.967337 10.509121 9.480375 9.347545 40 H 7.177182 11.725229 8.239677 9.071438 9.014623 41 H 4.982830 9.439175 5.971171 6.622272 6.600836 42 H 4.952356 6.243892 2.357835 3.315273 4.078712 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907105 3.596371 5.630289 12.992333 17 C 5.261973 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775005 5.096956 6.927521 13.765752 19 C 5.932626 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334401 10.550866 9.484342 3.731346 4.842387 27 C 12.654075 11.772814 10.752126 4.874925 3.516411 28 C 13.066959 11.959722 11.055563 5.079744 2.596641 29 C 12.216911 10.946406 10.140509 4.228178 3.520372 30 C 10.846870 9.624851 8.788632 2.840131 4.845253 31 C 14.472378 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833054 13.225164 35 H 6.816831 5.677018 6.109494 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729693 38 H 11.179908 10.610646 9.459413 4.089909 5.640755 39 H 13.449832 12.676752 11.608851 5.838482 3.496052 40 H 12.714409 11.289576 10.589834 4.864375 3.502419 41 H 10.255179 8.880084 8.148495 2.473928 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017121 43 H 3.995448 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552213 10.035704 8.145376 7.335101 8.309319 27 C 12.818388 11.359395 9.380800 8.594375 9.504706 28 C 13.087448 11.803322 9.640252 8.875936 9.654963 29 C 12.122970 10.994125 8.713254 7.960499 8.632857 30 C 10.779418 9.622693 7.370896 6.585093 7.301241 31 C 14.462024 13.213010 11.014151 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524354 9.870823 8.191989 7.386668 8.452002 39 H 13.684367 12.143319 10.262589 9.484599 10.438863 40 H 12.512109 11.533176 9.161746 8.448417 8.997719 41 H 10.077025 9.081165 6.733471 5.967475 6.559656 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313157 7.841736 6.714589 24 C 6.613581 7.707742 8.078413 7.443881 6.350734 25 C 7.919944 8.925712 9.174699 8.480114 7.460699 26 C 9.050955 10.091741 10.432548 9.805136 8.779333 27 C 10.277092 11.255700 11.504905 10.834551 9.862502 28 C 10.513569 11.392126 11.470916 10.709936 9.815247 29 C 9.562297 10.378004 10.343695 9.514387 8.658687 30 C 8.234564 9.107452 9.142497 8.330747 7.408467 31 C 11.875217 12.706060 12.722815 11.943096 11.099230 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098369 10.206163 10.684480 10.143452 9.078619 39 H 11.160928 12.163166 12.472133 11.843030 10.861093 40 H 9.972154 10.691131 10.516747 9.626167 8.858097 41 H 7.563316 8.369326 8.292330 7.409952 6.523681 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645473 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925862 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475562 5.226287 5.387280 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563090 13.813031 14.034329 13.027069 11.697853 33 H 9.559079 10.911650 11.471526 10.771621 9.400158 34 H 9.042007 10.324290 10.700811 9.861364 8.512449 35 H 11.271573 12.297760 12.209855 11.065940 9.919735 36 H 6.274996 7.346104 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342141 9.491154 9.599412 8.570665 7.283341 43 H 7.720226 8.969569 9.325620 8.505001 7.178310 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869529 0.000000 35 H 13.418128 6.260962 7.388655 4.275206 0.000000 36 H 8.652556 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267144 7.078666 10.179999 38 H 4.588496 12.564315 9.291051 8.960916 11.552710 39 H 2.677953 14.697641 11.630419 11.140955 13.266548 40 H 2.681273 13.366650 11.397690 10.371509 11.180598 41 H 4.606705 10.950716 8.969370 7.953745 9.055989 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518616 10.425822 8.902750 43 H 3.318124 6.060720 7.687966 9.794549 9.031601 41 42 43 41 H 0.000000 42 H 6.540159 0.000000 43 H 6.661210 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282342011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000057 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000141 -0.000000055 -0.000000088 2 9 -0.000000506 0.000000187 0.000000210 3 9 -0.000000239 0.000000171 0.000000097 4 8 -0.000000060 0.000000128 -0.000000125 5 1 -0.000000129 0.000000084 -0.000000060 6 7 -0.000000335 0.000000416 -0.000000359 7 7 -0.000000422 0.000000353 -0.000000245 8 7 -0.000000240 0.000000296 -0.000000281 9 7 0.000000157 -0.000000091 0.000000049 10 7 0.000000775 -0.000000574 0.000000284 11 6 -0.000000552 0.000000417 -0.000000286 12 6 -0.000000392 0.000000310 -0.000000345 13 6 -0.000000219 0.000000178 -0.000000193 14 6 -0.000000171 0.000000207 -0.000000188 15 6 -0.000000254 0.000000005 0.000000083 16 6 -0.000000293 0.000000182 0.000000094 17 6 -0.000000433 0.000000310 0.000000216 18 6 -0.000000489 0.000000184 0.000000300 19 6 -0.000000559 0.000000120 0.000000098 20 6 -0.000000384 0.000000134 0.000000125 21 6 -0.000000038 0.000000045 -0.000000071 22 6 0.000000070 -0.000000067 0.000000027 23 6 0.000000323 -0.000000148 -0.000000089 24 6 0.000000298 -0.000000217 0.000000039 25 6 0.000000383 -0.000000265 0.000000050 26 6 0.000000537 -0.000000334 0.000000004 27 6 0.000000612 -0.000000452 0.000000088 28 6 0.000000589 -0.000000436 0.000000187 29 6 0.000000474 -0.000000316 0.000000199 30 6 0.000000382 -0.000000300 0.000000125 31 6 0.000000670 -0.000000480 0.000000311 32 1 -0.000000598 0.000000468 -0.000000283 33 1 -0.000000215 0.000000279 -0.000000373 34 1 -0.000000302 0.000000166 0.000000021 35 1 -0.000000548 0.000000158 0.000000388 36 1 -0.000000093 0.000000055 0.000000051 37 1 0.000000411 -0.000000167 -0.000000129 38 1 0.000000536 -0.000000296 -0.000000026 39 1 0.000000717 -0.000000458 0.000000080 40 1 0.000000436 -0.000000355 0.000000290 41 1 0.000000269 -0.000000220 0.000000180 42 1 -0.000000225 0.000000200 -0.000000181 43 1 -0.000000086 0.000000181 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000026 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= -2.73D-11 DEPred=-7.53D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.12113703D-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: 0.40825 0.59175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 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0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 -0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 -0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 -0.00000 -0.00001 -3.12582 D78 0.00565 -0.00000 -0.00000 0.00000 -0.00000 0.00565 D79 -3.08215 -0.00000 -0.00004 0.00000 -0.00004 -3.08219 D80 0.05915 -0.00000 -0.00004 -0.00000 -0.00004 0.05911 D81 0.07006 -0.00000 -0.00004 0.00000 -0.00004 0.07002 D82 -3.07183 -0.00000 -0.00004 -0.00000 -0.00004 -3.07187 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.030357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322857 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232850 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921530 5.954222 2.915366 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089764 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025771 9.511050 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078979 6.425111 12.174340 27 6 0 0.735735 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760050 9.173036 12.568963 30 6 0 1.102841 8.687300 11.314411 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470377 7.872766 0.493101 33 1 0 4.800225 5.041089 3.478767 34 1 0 1.170414 6.336588 3.133240 35 1 0 -0.299871 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602992 9.983522 38 1 0 1.205113 5.356368 12.040294 39 1 0 0.594269 6.212618 14.258582 40 1 0 0.635100 10.238381 12.727926 41 1 0 1.248112 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694654 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373993 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417921 10.968202 8.861053 7.200733 7.077793 39 H 6.775662 12.967310 10.509123 9.480374 9.347536 40 H 7.177183 11.725257 8.239670 9.071439 9.014634 41 H 4.982830 9.439208 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484353 3.731347 4.842388 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348815 7.729696 38 H 11.179925 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496053 40 H 12.714396 11.289561 10.589819 4.864373 3.502419 41 H 10.255165 8.880067 8.148477 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908835 24 C 9.078189 7.636933 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035713 8.145388 7.335103 8.309313 27 C 12.818395 11.359403 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386673 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081149 6.733450 5.967472 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174697 8.480112 7.460697 26 C 9.050943 10.091726 10.432533 9.805126 8.779327 27 C 10.277083 11.255686 11.504891 10.834541 9.862497 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234575 9.107465 9.142509 8.330753 7.408470 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206137 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843015 10.861085 40 H 9.972170 10.691153 10.516767 9.626179 8.858102 41 H 7.563337 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027061 11.697846 33 H 9.559089 10.911659 11.471527 10.771614 9.400150 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271554 12.297743 12.209852 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570653 7.283328 43 H 7.720243 8.969584 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697653 11.630432 11.140940 13.266522 40 H 2.681273 13.366637 11.397677 10.371526 11.180623 41 H 4.606705 10.950702 8.969355 7.953766 9.056020 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425840 8.902729 43 H 3.318123 6.060722 7.687998 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661180 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282449308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000033 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2114 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000172 -0.000000042 -0.000000150 2 9 -0.000000500 0.000000198 0.000000224 3 9 -0.000000282 0.000000151 0.000000080 4 8 -0.000000115 0.000000132 -0.000000136 5 1 -0.000000099 0.000000081 -0.000000059 6 7 -0.000000422 0.000000400 -0.000000372 7 7 -0.000000425 0.000000331 -0.000000224 8 7 -0.000000297 0.000000294 -0.000000266 9 7 0.000000174 -0.000000091 -0.000000002 10 7 0.000000768 -0.000000572 0.000000296 11 6 -0.000000494 0.000000424 -0.000000288 12 6 -0.000000303 0.000000329 -0.000000328 13 6 -0.000000196 0.000000197 -0.000000204 14 6 -0.000000155 0.000000146 -0.000000072 15 6 -0.000000297 0.000000135 0.000000025 16 6 -0.000000323 0.000000180 0.000000094 17 6 -0.000000432 0.000000205 0.000000202 18 6 -0.000000495 0.000000189 0.000000278 19 6 -0.000000465 0.000000119 0.000000205 20 6 -0.000000367 0.000000131 0.000000099 21 6 -0.000000048 0.000000034 -0.000000030 22 6 0.000000086 -0.000000021 -0.000000041 23 6 0.000000309 -0.000000177 -0.000000070 24 6 0.000000288 -0.000000158 0.000000024 25 6 0.000000392 -0.000000251 0.000000076 26 6 0.000000523 -0.000000329 0.000000067 27 6 0.000000620 -0.000000363 0.000000108 28 6 0.000000586 -0.000000418 0.000000198 29 6 0.000000448 -0.000000381 0.000000249 30 6 0.000000354 -0.000000256 0.000000165 31 6 0.000000707 -0.000000530 0.000000177 32 1 -0.000000600 0.000000472 -0.000000288 33 1 -0.000000213 0.000000287 -0.000000379 34 1 -0.000000297 0.000000169 0.000000024 35 1 -0.000000577 0.000000180 0.000000365 36 1 -0.000000080 0.000000018 0.000000039 37 1 0.000000395 -0.000000210 -0.000000090 38 1 0.000000562 -0.000000324 -0.000000036 39 1 0.000000732 -0.000000454 0.000000061 40 1 0.000000430 -0.000000380 0.000000275 41 1 0.000000258 -0.000000227 0.000000173 42 1 -0.000000219 0.000000195 -0.000000175 43 1 -0.000000101 0.000000187 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 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 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= 3.41D-11 DEPred=-1.03D-11 R=-3.31D+00 Trust test=-3.31D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.41332211D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82546 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 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0.00001 0.00001 0.07003 D82 -3.07187 0.00000 0.00000 0.00001 0.00001 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.164755D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341229 7.440017 1.383431 3 9 0 2.915620 10.185427 4.810313 4 8 0 2.685856 5.923681 5.016327 5 1 0 1.734684 5.741371 4.992848 6 7 0 5.232848 6.059824 1.634853 7 7 0 4.966879 8.136991 2.516459 8 7 0 4.760961 7.180743 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411624 1.444663 12 6 0 4.921528 5.954219 2.915365 13 6 0 4.395559 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418085 3.178643 17 6 0 0.434393 8.130206 2.248610 18 6 0 0.408388 9.530902 2.237432 19 6 0 1.238083 10.186553 3.120791 20 6 0 2.025774 9.511051 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078991 6.425112 12.174343 27 6 0 0.735747 6.900971 13.432917 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760038 9.173035 12.568960 30 6 0 1.102830 8.687299 11.314409 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872763 0.493101 33 1 0 4.800222 5.041087 3.478766 34 1 0 1.170413 6.336591 3.133239 35 1 0 -0.299867 10.041793 1.588199 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205135 5.356370 12.040299 39 1 0 0.594290 6.212619 14.258587 40 1 0 0.635080 10.238379 12.727921 41 1 0 1.248092 9.369636 10.485580 42 1 0 4.649538 8.594085 4.953662 43 1 0 4.966919 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931186 8.470071 7.353274 7.243708 27 C 6.089553 12.109524 9.480971 8.694655 8.577722 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916202 7.057577 7.002846 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968211 8.861052 7.200733 7.077797 39 H 6.775662 12.967318 10.509122 9.480374 9.347539 40 H 7.177183 11.725250 8.239672 9.071439 9.014631 41 H 4.982830 9.439199 5.971166 6.622273 6.600846 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334408 10.550873 9.484350 3.731347 4.842387 27 C 12.654081 11.772819 10.752133 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216906 10.946400 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788626 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348816 7.729695 38 H 11.179920 10.610659 9.459428 4.089911 5.640755 39 H 13.449841 12.676762 11.608861 5.838482 3.496052 40 H 12.714400 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880071 8.148482 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552220 10.035711 8.145385 7.335102 8.309315 27 C 12.818393 11.359401 9.380807 8.594376 9.504702 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122965 10.994119 8.713247 7.960497 8.632860 30 C 10.779412 9.622687 7.370888 6.585092 7.301244 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524367 9.870836 8.192005 7.386672 8.451996 39 H 13.684376 12.143328 10.262600 9.484600 10.438857 40 H 12.512100 11.533166 9.161733 8.448415 8.997724 41 H 10.077014 9.081153 6.733455 5.967473 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480113 7.460698 26 C 9.050947 10.091730 10.432537 9.805129 8.779329 27 C 10.277085 11.255690 11.504895 10.834544 9.862499 28 C 10.513569 11.392125 11.470915 10.709934 9.815246 29 C 9.562304 10.378013 10.343703 9.514391 8.658688 30 C 8.234572 9.107462 9.142506 8.330752 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098355 10.206144 10.684462 10.143440 9.078613 39 H 11.160917 12.163151 12.472118 11.843019 10.861087 40 H 9.972166 10.691147 10.516762 9.626175 8.858101 41 H 7.563331 8.369346 8.292349 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965970 6.202906 5.925864 4.637705 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563096 13.813036 14.034329 13.027063 11.697848 33 H 9.559086 10.911656 11.471527 10.771615 9.400152 34 H 9.041999 10.324284 10.700812 9.861372 8.512458 35 H 11.271560 12.297748 12.209853 11.065950 9.919746 36 H 6.274998 7.346105 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342151 9.491162 9.599411 8.570656 7.283332 43 H 7.720239 8.969580 9.325621 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564327 9.291065 8.960901 11.552688 39 H 2.677953 14.697650 11.630429 11.140945 13.266529 40 H 2.681273 13.366641 11.397681 10.371522 11.180616 41 H 4.606704 10.950706 8.969359 7.953760 9.056012 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518634 10.425835 8.902735 43 H 3.318124 6.060721 7.687990 9.794566 9.031584 41 42 43 41 H 0.000000 42 H 6.540139 0.000000 43 H 6.661188 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282470375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1962. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3348 3230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 897 535. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000162 -0.000000046 -0.000000121 2 9 -0.000000514 0.000000182 0.000000204 3 9 -0.000000321 0.000000118 0.000000047 4 8 -0.000000101 0.000000110 -0.000000138 5 1 -0.000000101 0.000000092 -0.000000059 6 7 -0.000000409 0.000000403 -0.000000356 7 7 -0.000000423 0.000000360 -0.000000229 8 7 -0.000000289 0.000000279 -0.000000273 9 7 0.000000163 -0.000000144 0.000000045 10 7 0.000000771 -0.000000573 0.000000289 11 6 -0.000000505 0.000000411 -0.000000294 12 6 -0.000000317 0.000000316 -0.000000339 13 6 -0.000000185 0.000000201 -0.000000200 14 6 -0.000000160 0.000000111 -0.000000085 15 6 -0.000000252 0.000000165 0.000000071 16 6 -0.000000335 0.000000127 0.000000079 17 6 -0.000000472 0.000000161 0.000000171 18 6 -0.000000508 0.000000206 0.000000256 19 6 -0.000000425 0.000000179 0.000000259 20 6 -0.000000313 0.000000194 0.000000132 21 6 -0.000000057 0.000000043 -0.000000003 22 6 0.000000076 -0.000000033 0.000000004 23 6 0.000000310 -0.000000126 -0.000000069 24 6 0.000000293 -0.000000160 -0.000000003 25 6 0.000000396 -0.000000256 0.000000053 26 6 0.000000536 -0.000000327 0.000000004 27 6 0.000000626 -0.000000453 0.000000086 28 6 0.000000592 -0.000000418 0.000000173 29 6 0.000000469 -0.000000333 0.000000173 30 6 0.000000370 -0.000000298 0.000000141 31 6 0.000000672 -0.000000484 0.000000304 32 1 -0.000000599 0.000000474 -0.000000288 33 1 -0.000000213 0.000000290 -0.000000380 34 1 -0.000000299 0.000000154 0.000000021 35 1 -0.000000596 0.000000190 0.000000346 36 1 -0.000000083 0.000000033 0.000000036 37 1 0.000000405 -0.000000175 -0.000000118 38 1 0.000000551 -0.000000304 -0.000000029 39 1 0.000000722 -0.000000460 0.000000080 40 1 0.000000431 -0.000000365 0.000000288 41 1 0.000000260 -0.000000233 0.000000190 42 1 -0.000000223 0.000000204 -0.000000176 43 1 -0.000000102 0.000000186 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000012 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.57660369D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 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1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 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3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 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0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05912 -0.00000 0.00000 -0.00003 -0.00003 0.05909 D81 0.07003 -0.00000 0.00000 -0.00003 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-3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.813284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177182 5.322857 7.730771 2 9 0 -0.341230 7.440000 1.383433 3 9 0 2.915609 10.185427 4.810311 4 8 0 2.685864 5.923681 5.016328 5 1 0 1.734693 5.741367 4.992850 6 7 0 5.232853 6.059833 1.634853 7 7 0 4.966875 8.137000 2.516457 8 7 0 4.760962 7.180751 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444662 12 6 0 4.921534 5.954228 2.915365 13 6 0 4.395560 7.545144 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418077 3.178644 17 6 0 0.434389 8.130194 2.248612 18 6 0 0.408377 9.530890 2.237433 19 6 0 1.238070 10.186545 3.120791 20 6 0 2.025765 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078954 6.425109 12.174334 27 6 0 0.735711 6.900969 13.432909 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760075 9.173038 12.568968 30 6 0 1.102866 8.687302 11.314416 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872772 0.493099 33 1 0 4.800232 5.041095 3.478767 34 1 0 1.170418 6.336583 3.133241 35 1 0 -0.299880 10.041776 1.588200 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589687 4.602991 9.983523 38 1 0 1.205067 5.356364 12.040284 39 1 0 0.594224 6.212615 14.258571 40 1 0 0.635144 10.238385 12.727935 41 1 0 1.248155 9.369640 10.485594 42 1 0 4.649534 8.594094 4.953660 43 1 0 4.966923 6.935413 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235571 4.859495 7 N 6.549111 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068093 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931170 8.470073 7.353274 7.243702 27 C 6.089553 12.109509 9.480972 8.694654 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372444 8.115912 8.444486 8.373996 30 C 5.031517 10.112646 6.916199 7.057577 7.002852 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968183 8.861056 7.200733 7.077786 39 H 6.775663 12.967294 10.509124 9.480374 9.347531 40 H 7.177183 11.725272 8.239667 9.071439 9.014640 41 H 4.982830 9.439226 5.971160 6.622274 6.600858 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297656 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334415 10.550881 9.484359 3.731347 4.842388 27 C 12.654087 11.772826 10.752140 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946393 10.140496 4.228176 3.520372 30 C 10.846859 9.624837 8.788618 2.840128 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179934 10.610674 9.459444 4.089913 5.640755 39 H 13.449851 12.676773 11.608873 5.838483 3.496053 40 H 12.714390 11.289553 10.589811 4.864372 3.502419 41 H 10.255158 8.880057 8.148467 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552227 10.035719 8.145394 7.335104 8.309309 27 C 12.818399 11.359408 9.380815 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122958 10.994113 8.713239 7.960496 8.632863 30 C 10.779406 9.622681 7.370880 6.585090 7.301247 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524380 9.870851 8.192023 7.386675 8.451988 39 H 13.684386 12.143339 10.262613 9.484602 10.438850 40 H 12.512089 11.533155 9.161719 8.448412 8.997730 41 H 10.077002 9.081141 6.733438 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050937 10.091716 10.432524 9.805120 8.779324 27 C 10.277077 11.255678 11.504882 10.834535 9.862494 28 C 10.513568 11.392123 11.470912 10.709932 9.815244 29 C 9.562310 10.378022 10.343711 9.514396 8.658690 30 C 8.234580 9.107472 9.142515 8.330757 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743558 38 H 9.098338 10.206121 10.684440 10.143426 9.078607 39 H 11.160903 12.163132 12.472099 11.843007 10.861081 40 H 9.972178 10.691164 10.516778 9.626185 8.858104 41 H 7.563347 8.369367 8.292369 7.409977 6.523692 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301903 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563103 13.813041 14.034329 13.027057 11.697842 33 H 9.559095 10.911664 11.471527 10.771610 9.400146 34 H 9.041989 10.324275 10.700812 9.861379 8.512466 35 H 11.271544 12.297733 12.209850 11.065960 9.919757 36 H 6.275000 7.346106 7.333726 6.231866 4.931440 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342162 9.491172 9.599411 8.570647 7.283321 43 H 7.720253 8.969592 9.325621 8.504980 7.178287 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274453 3.869525 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564340 9.291081 8.960884 11.552662 39 H 2.677953 14.697659 11.630440 11.140931 13.266507 40 H 2.681273 13.366630 11.397671 10.371535 11.180636 41 H 4.606705 10.950694 8.969346 7.953777 9.056036 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340395 4.963044 4.307127 0.000000 41 H 4.117522 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518655 10.425850 8.902717 43 H 3.318123 6.060723 7.688016 9.794585 9.031565 41 42 43 41 H 0.000000 42 H 6.540118 0.000000 43 H 6.661164 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282744132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2380 1535. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000171 -0.000000038 -0.000000118 2 9 -0.000000486 0.000000214 0.000000244 3 9 -0.000000277 0.000000165 0.000000090 4 8 -0.000000127 0.000000132 -0.000000138 5 1 -0.000000098 0.000000077 -0.000000060 6 7 -0.000000464 0.000000405 -0.000000373 7 7 -0.000000427 0.000000327 -0.000000223 8 7 -0.000000329 0.000000290 -0.000000233 9 7 0.000000161 -0.000000082 0.000000044 10 7 0.000000770 -0.000000577 0.000000283 11 6 -0.000000463 0.000000410 -0.000000298 12 6 -0.000000257 0.000000336 -0.000000345 13 6 -0.000000188 0.000000208 -0.000000218 14 6 -0.000000140 0.000000112 -0.000000058 15 6 -0.000000321 0.000000158 0.000000003 16 6 -0.000000349 0.000000195 0.000000077 17 6 -0.000000420 0.000000169 0.000000202 18 6 -0.000000512 0.000000144 0.000000262 19 6 -0.000000445 0.000000175 0.000000219 20 6 -0.000000366 0.000000099 0.000000095 21 6 -0.000000042 0.000000033 -0.000000033 22 6 0.000000091 -0.000000045 -0.000000077 23 6 0.000000304 -0.000000166 -0.000000073 24 6 0.000000287 -0.000000187 0.000000007 25 6 0.000000400 -0.000000270 0.000000083 26 6 0.000000518 -0.000000321 0.000000076 27 6 0.000000629 -0.000000357 0.000000097 28 6 0.000000591 -0.000000430 0.000000182 29 6 0.000000442 -0.000000387 0.000000252 30 6 0.000000349 -0.000000254 0.000000177 31 6 0.000000702 -0.000000523 0.000000193 32 1 -0.000000600 0.000000475 -0.000000289 33 1 -0.000000215 0.000000287 -0.000000376 34 1 -0.000000293 0.000000172 0.000000028 35 1 -0.000000584 0.000000192 0.000000360 36 1 -0.000000075 0.000000031 0.000000035 37 1 0.000000394 -0.000000192 -0.000000099 38 1 0.000000571 -0.000000320 -0.000000034 39 1 0.000000736 -0.000000450 0.000000059 40 1 0.000000425 -0.000000376 0.000000276 41 1 0.000000253 -0.000000220 0.000000166 42 1 -0.000000211 0.000000205 -0.000000169 43 1 -0.000000103 0.000000183 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 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= -1.96D-11 DEPred=-1.81D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.68388097D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 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0.00005 0.00005 0.07004 D82 -3.07190 0.00000 0.00000 0.00005 0.00005 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.777532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177169 5.322856 7.730768 2 9 0 -0.341229 7.440024 1.383430 3 9 0 2.915626 10.185426 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734680 5.741373 4.992848 6 7 0 5.232846 6.059821 1.634853 7 7 0 4.966880 8.136988 2.516460 8 7 0 4.760961 7.180739 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176325 15.990335 11 6 0 5.244871 7.411620 1.444664 12 6 0 4.921526 5.954215 2.915365 13 6 0 4.395559 7.545133 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089764 16 6 0 1.184001 7.418089 3.178643 17 6 0 0.434395 8.130212 2.248610 18 6 0 0.408393 9.530908 2.237432 19 6 0 1.238089 10.186557 3.120792 20 6 0 2.025779 9.511053 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599865 23 6 0 1.744779 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079007 6.425113 12.174346 27 6 0 0.735763 6.900972 13.432921 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760022 9.173033 12.568956 30 6 0 1.102814 8.687298 11.314405 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470379 7.872759 0.493102 33 1 0 4.800218 5.041083 3.478766 34 1 0 1.170410 6.336595 3.133239 35 1 0 -0.299861 10.041800 1.588200 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589668 4.602992 9.983520 38 1 0 1.205165 5.356372 12.040305 39 1 0 0.594319 6.212621 14.258593 40 1 0 0.635051 10.238377 12.727915 41 1 0 1.248063 9.369634 10.485573 42 1 0 4.649540 8.594081 4.953663 43 1 0 4.966917 6.935397 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712258 11.615454 11.772741 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931193 8.470071 7.353274 7.243710 27 C 6.089552 12.109530 9.480970 8.694655 8.577724 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372426 8.115917 8.444486 8.373988 30 C 5.031517 10.112626 6.916204 7.057577 7.002843 31 C 8.226834 13.630185 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003929 6.048125 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968223 8.861051 7.200733 7.077801 39 H 6.775662 12.967328 10.509121 9.480375 9.347542 40 H 7.177182 11.725239 8.239675 9.071438 9.014627 41 H 4.982830 9.439187 5.971168 6.622272 6.600841 42 H 4.952357 6.243892 2.357835 3.315273 4.078712 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334405 10.550869 9.484346 3.731346 4.842387 27 C 12.654078 11.772817 10.752130 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216909 10.946403 10.140506 4.228178 3.520372 30 C 10.846867 9.624847 8.788629 2.840130 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677018 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224714 8.924779 7.692353 3.348816 7.729694 38 H 11.179915 10.610653 9.459421 4.089910 5.640755 39 H 13.449836 12.676757 11.608856 5.838482 3.496052 40 H 12.714404 11.289570 10.589829 4.864375 3.502419 41 H 10.255174 8.880078 8.148489 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552217 10.035708 8.145381 7.335102 8.309316 27 C 12.818390 11.359399 9.380804 8.594375 9.504704 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122967 10.994122 8.713250 7.960498 8.632859 30 C 10.779415 9.622690 7.370893 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524361 9.870830 8.191997 7.386670 8.451999 39 H 13.684372 12.143324 10.262595 9.484600 10.438860 40 H 12.512105 11.533171 9.161740 8.448416 8.997722 41 H 10.077020 9.081159 6.733463 5.967474 6.559659 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050951 10.091735 10.432543 9.805132 8.779331 27 C 10.277089 11.255695 11.504899 10.834547 9.862500 28 C 10.513569 11.392125 11.470915 10.709935 9.815246 29 C 9.562300 10.378008 10.343699 9.514389 8.658687 30 C 8.234568 9.107456 9.142501 8.330749 7.408468 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487842 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854200 7.743559 38 H 9.098362 10.206154 10.684471 10.143446 9.078616 39 H 11.160922 12.163158 12.472125 11.843025 10.861090 40 H 9.972160 10.691139 10.516754 9.626171 8.858099 41 H 7.563323 8.369336 8.292339 7.409957 6.523683 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284384 2.808248 29 C 6.490061 5.565241 4.981128 3.770229 2.428836 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637705 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563093 13.813033 14.034329 13.027066 11.697851 33 H 9.559083 10.911654 11.471527 10.771618 9.400155 34 H 9.042003 10.324287 10.700811 9.861368 8.512453 35 H 11.271566 12.297754 12.209853 11.065945 9.919740 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342146 9.491158 9.599412 8.570661 7.283337 43 H 7.720232 8.969575 9.325621 8.504996 7.178305 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869528 0.000000 35 H 13.418127 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267144 7.078666 10.179998 38 H 4.588496 12.564321 9.291059 8.960909 11.552699 39 H 2.677953 14.697645 11.630424 11.140950 13.266539 40 H 2.681273 13.366645 11.397686 10.371515 11.180607 41 H 4.606705 10.950711 8.969364 7.953752 9.056000 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550279 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518625 10.425828 8.902743 43 H 3.318124 6.060721 7.687978 9.794558 9.031593 41 42 43 41 H 0.000000 42 H 6.540149 0.000000 43 H 6.661199 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282357849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2326 2148. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2470 2247. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000140 -0.000000021 -0.000000072 2 9 -0.000000515 0.000000179 0.000000197 3 9 -0.000000295 0.000000133 0.000000061 4 8 -0.000000087 0.000000113 -0.000000129 5 1 -0.000000105 0.000000096 -0.000000060 6 7 -0.000000363 0.000000404 -0.000000346 7 7 -0.000000424 0.000000366 -0.000000231 8 7 -0.000000256 0.000000282 -0.000000294 9 7 0.000000162 -0.000000075 0.000000042 10 7 0.000000773 -0.000000574 0.000000287 11 6 -0.000000537 0.000000416 -0.000000286 12 6 -0.000000367 0.000000310 -0.000000336 13 6 -0.000000196 0.000000188 -0.000000195 14 6 -0.000000177 0.000000157 -0.000000131 15 6 -0.000000243 0.000000084 0.000000082 16 6 -0.000000307 0.000000148 0.000000092 17 6 -0.000000468 0.000000199 0.000000193 18 6 -0.000000514 0.000000183 0.000000253 19 6 -0.000000474 0.000000218 0.000000203 20 6 -0.000000313 0.000000152 0.000000155 21 6 -0.000000050 0.000000052 -0.000000030 22 6 0.000000085 -0.000000094 -0.000000021 23 6 0.000000327 -0.000000135 -0.000000114 24 6 0.000000290 -0.000000246 0.000000048 25 6 0.000000389 -0.000000258 0.000000047 26 6 0.000000534 -0.000000336 0.000000019 27 6 0.000000616 -0.000000427 0.000000090 28 6 0.000000589 -0.000000430 0.000000187 29 6 0.000000467 -0.000000338 0.000000211 30 6 0.000000372 -0.000000284 0.000000145 31 6 0.000000681 -0.000000495 0.000000271 32 1 -0.000000598 0.000000472 -0.000000287 33 1 -0.000000213 0.000000289 -0.000000381 34 1 -0.000000302 0.000000162 0.000000020 35 1 -0.000000582 0.000000184 0.000000357 36 1 -0.000000089 0.000000043 0.000000046 37 1 0.000000410 -0.000000158 -0.000000129 38 1 0.000000543 -0.000000294 -0.000000030 39 1 0.000000723 -0.000000455 0.000000072 40 1 0.000000434 -0.000000367 0.000000283 41 1 0.000000265 -0.000000224 0.000000180 42 1 -0.000000228 0.000000198 -0.000000181 43 1 -0.000000096 0.000000187 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 Search for a local minimum. Step number 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= 2.64D-11 DEPred=-3.78D-12 R=-6.98D+00 Trust test=-6.98D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.15820006D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 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-3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00006 -0.00006 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00006 -0.00006 0.05907 D81 0.07004 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.136399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322857 7.730771 2 9 0 -0.341230 7.439993 1.383433 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232855 6.059836 1.634853 7 7 0 4.966874 8.137003 2.516457 8 7 0 4.760963 7.180754 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244869 7.411636 1.444662 12 6 0 4.921536 5.954231 2.915366 13 6 0 4.395559 7.545147 4.819533 14 6 0 2.882910 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178644 17 6 0 0.434388 8.130189 2.248612 18 6 0 0.408373 9.530885 2.237432 19 6 0 1.238064 10.186542 3.120790 20 6 0 2.025761 9.511046 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078940 6.425108 12.174331 27 6 0 0.735697 6.900968 13.432906 28 6 0 0.573060 8.281290 13.638889 29 6 0 0.760089 9.173040 12.568971 30 6 0 1.102880 8.687303 11.314420 31 6 0 0.218823 8.776018 14.936415 32 1 0 5.470374 7.872775 0.493099 33 1 0 4.800235 5.041098 3.478767 34 1 0 1.170420 6.336579 3.133241 35 1 0 -0.299886 10.041770 1.588200 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205040 5.356362 12.040278 39 1 0 0.594199 6.212614 14.258565 40 1 0 0.635170 10.238387 12.727941 41 1 0 1.248180 9.369642 10.485600 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966924 6.935418 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601907 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472252 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108282 6.396277 6.319814 26 C 4.708113 10.931164 8.470073 7.353274 7.243700 27 C 6.089553 12.109505 9.480972 8.694654 8.577716 28 C 6.799368 12.318275 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115910 8.444486 8.373999 30 C 5.031517 10.112652 6.916197 7.057578 7.002855 31 C 8.226835 13.630185 10.573413 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048122 5.638170 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417922 10.968172 8.861058 7.200733 7.077782 39 H 6.775663 12.967286 10.509125 9.480374 9.347528 40 H 7.177183 11.725281 8.239664 9.071439 9.014643 41 H 4.982831 9.439237 5.971157 6.622274 6.600862 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992333 17 C 5.261971 4.540399 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932627 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550884 9.484362 3.731348 4.842387 27 C 12.654089 11.772829 10.752143 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946390 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840127 4.845253 31 C 14.472378 13.311938 12.439167 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246765 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179939 10.610680 9.459450 4.089914 5.640754 39 H 13.449854 12.676777 11.608877 5.838484 3.496053 40 H 12.714385 11.289548 10.589806 4.864372 3.502419 41 H 10.255153 8.880052 8.148461 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908834 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552230 10.035722 8.145398 7.335105 8.309308 27 C 12.818401 11.359410 9.380818 8.594377 9.504696 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122956 10.994111 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585090 7.301249 31 C 14.462023 13.213010 11.014149 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872478 38 H 11.524385 9.870857 8.192030 7.386676 8.451985 39 H 13.684390 12.143343 10.262618 9.484603 10.438848 40 H 12.512084 11.533151 9.161713 8.448411 8.997732 41 H 10.076997 9.081135 6.733431 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050934 10.091712 10.432520 9.805116 8.779323 27 C 10.277074 11.255674 11.504878 10.834532 9.862492 28 C 10.513568 11.392124 11.470912 10.709931 9.815243 29 C 9.562314 10.378026 10.343715 9.514398 8.658690 30 C 8.234584 9.107477 9.142520 8.330760 7.408472 31 C 11.875216 12.706059 12.722811 11.943091 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743557 38 H 9.098332 10.206113 10.684433 10.143421 9.078604 39 H 11.160898 12.163125 12.472092 11.843002 10.861078 40 H 9.972184 10.691172 10.516785 9.626189 8.858106 41 H 7.563355 8.369377 8.292378 7.409983 6.523695 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250963 8.699099 34 H 3.901882 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027055 11.697839 33 H 9.559098 10.911666 11.471527 10.771607 9.400143 34 H 9.041986 10.324273 10.700812 9.861383 8.512470 35 H 11.271538 12.297728 12.209850 11.065965 9.919762 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491175 9.599411 8.570642 7.283317 43 H 7.720259 8.969596 9.325621 8.504975 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418124 6.260965 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564345 9.291086 8.960878 11.552653 39 H 2.677953 14.697663 11.630444 11.140926 13.266499 40 H 2.681273 13.366626 11.397666 10.371541 11.180645 41 H 4.606704 10.950690 8.969341 7.953785 9.056047 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518663 10.425856 8.902710 43 H 3.318123 6.060723 7.688026 9.794592 9.031556 41 42 43 41 H 0.000000 42 H 6.540109 0.000000 43 H 6.661154 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282784883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000051 -0.000030 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3033 2943. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000182 -0.000000056 -0.000000130 2 9 -0.000000485 0.000000215 0.000000250 3 9 -0.000000308 0.000000148 0.000000073 4 8 -0.000000124 0.000000118 -0.000000149 5 1 -0.000000105 0.000000080 -0.000000059 6 7 -0.000000503 0.000000401 -0.000000375 7 7 -0.000000423 0.000000340 -0.000000225 8 7 -0.000000360 0.000000286 -0.000000210 9 7 0.000000158 -0.000000151 0.000000065 10 7 0.000000765 -0.000000573 0.000000295 11 6 -0.000000440 0.000000402 -0.000000302 12 6 -0.000000213 0.000000332 -0.000000357 13 6 -0.000000174 0.000000211 -0.000000229 14 6 -0.000000120 0.000000057 -0.000000014 15 6 -0.000000288 0.000000219 0.000000036 16 6 -0.000000390 0.000000146 0.000000049 17 6 -0.000000460 0.000000118 0.000000149 18 6 -0.000000511 0.000000155 0.000000256 19 6 -0.000000403 0.000000204 0.000000275 20 6 -0.000000339 0.000000159 0.000000086 21 6 -0.000000057 0.000000032 0.000000011 22 6 0.000000080 -0.000000017 -0.000000033 23 6 0.000000292 -0.000000110 -0.000000055 24 6 0.000000292 -0.000000142 -0.000000050 25 6 0.000000407 -0.000000266 0.000000084 26 6 0.000000531 -0.000000301 0.000000024 27 6 0.000000646 -0.000000418 0.000000082 28 6 0.000000591 -0.000000417 0.000000178 29 6 0.000000449 -0.000000364 0.000000180 30 6 0.000000349 -0.000000291 0.000000161 31 6 0.000000689 -0.000000505 0.000000244 32 1 -0.000000602 0.000000479 -0.000000291 33 1 -0.000000215 0.000000287 -0.000000374 34 1 -0.000000290 0.000000152 0.000000029 35 1 -0.000000601 0.000000204 0.000000345 36 1 -0.000000072 0.000000029 0.000000026 37 1 0.000000394 -0.000000188 -0.000000102 38 1 0.000000576 -0.000000316 -0.000000029 39 1 0.000000734 -0.000000455 0.000000076 40 1 0.000000420 -0.000000371 0.000000283 41 1 0.000000246 -0.000000235 0.000000187 42 1 -0.000000209 0.000000219 -0.000000164 43 1 -0.000000111 0.000000183 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000307 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 0.000000019 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=-6.14D-12 R=-7.41D-02 Trust test=-7.41D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.59577038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41874 0.58126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 -0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -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 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.809334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322857 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232850 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921530 5.954222 2.915366 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089764 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025771 9.511050 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078979 6.425111 12.174340 27 6 0 0.735735 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760050 9.173036 12.568963 30 6 0 1.102841 8.687300 11.314411 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470377 7.872766 0.493101 33 1 0 4.800225 5.041089 3.478767 34 1 0 1.170414 6.336588 3.133240 35 1 0 -0.299871 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602992 9.983522 38 1 0 1.205113 5.356368 12.040294 39 1 0 0.594269 6.212618 14.258581 40 1 0 0.635101 10.238381 12.727926 41 1 0 1.248112 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575772 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694654 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373993 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417921 10.968202 8.861053 7.200733 7.077793 39 H 6.775662 12.967310 10.509123 9.480374 9.347536 40 H 7.177183 11.725257 8.239670 9.071439 9.014634 41 H 4.982830 9.439208 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484353 3.731347 4.842387 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140501 4.228177 3.520372 30 C 10.846862 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348815 7.729696 38 H 11.179924 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496052 40 H 12.714396 11.289561 10.589819 4.864373 3.502419 41 H 10.255165 8.880067 8.148477 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908835 24 C 9.078189 7.636933 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035713 8.145388 7.335103 8.309313 27 C 12.818395 11.359403 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386672 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081149 6.733450 5.967472 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514917 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174697 8.480112 7.460697 26 C 9.050943 10.091726 10.432533 9.805126 8.779327 27 C 10.277083 11.255686 11.504891 10.834541 9.862497 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234575 9.107465 9.142509 8.330754 7.408470 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206136 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843015 10.861085 40 H 9.972170 10.691153 10.516767 9.626179 8.858102 41 H 7.563337 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027061 11.697846 33 H 9.559089 10.911658 11.471527 10.771613 9.400150 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297743 12.209852 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570653 7.283328 43 H 7.720243 8.969584 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697653 11.630432 11.140940 13.266522 40 H 2.681273 13.366637 11.397677 10.371526 11.180623 41 H 4.606705 10.950702 8.969355 7.953766 9.056020 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425840 8.902729 43 H 3.318123 6.060722 7.687998 9.794572 9.031577 41 42 43 41 H 0.000000 42 H 6.540132 0.000000 43 H 6.661180 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282519957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1963 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3214 1095. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000174 -0.000000065 -0.000000155 2 9 -0.000000492 0.000000204 0.000000234 3 9 -0.000000246 0.000000181 0.000000109 4 8 -0.000000096 0.000000140 -0.000000137 5 1 -0.000000119 0.000000074 -0.000000059 6 7 -0.000000423 0.000000412 -0.000000373 7 7 -0.000000425 0.000000334 -0.000000237 8 7 -0.000000299 0.000000305 -0.000000252 9 7 0.000000171 -0.000000106 0.000000006 10 7 0.000000770 -0.000000572 0.000000292 11 6 -0.000000493 0.000000414 -0.000000285 12 6 -0.000000296 0.000000319 -0.000000348 13 6 -0.000000215 0.000000198 -0.000000208 14 6 -0.000000141 0.000000158 -0.000000108 15 6 -0.000000293 0.000000083 0.000000036 16 6 -0.000000323 0.000000183 0.000000094 17 6 -0.000000424 0.000000266 0.000000200 18 6 -0.000000480 0.000000199 0.000000306 19 6 -0.000000522 0.000000067 0.000000139 20 6 -0.000000401 0.000000132 0.000000077 21 6 -0.000000042 0.000000027 -0.000000049 22 6 0.000000070 -0.000000009 0.000000009 23 6 0.000000305 -0.000000167 -0.000000050 24 6 0.000000292 -0.000000151 0.000000002 25 6 0.000000391 -0.000000258 0.000000079 26 6 0.000000525 -0.000000326 0.000000034 27 6 0.000000619 -0.000000409 0.000000099 28 6 0.000000585 -0.000000418 0.000000200 29 6 0.000000461 -0.000000351 0.000000215 30 6 0.000000368 -0.000000277 0.000000144 31 6 0.000000689 -0.000000508 0.000000238 32 1 -0.000000600 0.000000471 -0.000000284 33 1 -0.000000215 0.000000280 -0.000000372 34 1 -0.000000296 0.000000169 0.000000025 35 1 -0.000000556 0.000000164 0.000000386 36 1 -0.000000082 0.000000036 0.000000042 37 1 0.000000396 -0.000000208 -0.000000094 38 1 0.000000555 -0.000000322 -0.000000033 39 1 0.000000722 -0.000000459 0.000000074 40 1 0.000000433 -0.000000366 0.000000284 41 1 0.000000262 -0.000000226 0.000000179 42 1 -0.000000215 0.000000201 -0.000000173 43 1 -0.000000093 0.000000180 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000016 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.91D-11 DEPred=-7.81D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.58358497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08219 -0.00000 0.00000 -0.00004 -0.00004 -3.08223 D80 0.05911 -0.00000 0.00000 -0.00004 -0.00004 0.05907 D81 0.07002 -0.00000 0.00000 -0.00004 -0.00004 0.06998 D82 -3.07187 -0.00000 0.00000 -0.00004 -0.00004 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.477825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322856 7.730771 2 9 0 -0.341231 7.439992 1.383435 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685869 5.923681 5.016329 5 1 0 1.734698 5.741365 4.992851 6 7 0 5.232855 6.059838 1.634852 7 7 0 4.966874 8.137004 2.516456 8 7 0 4.760963 7.180755 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176330 15.990334 11 6 0 5.244869 7.411637 1.444661 12 6 0 4.921537 5.954232 2.915365 13 6 0 4.395560 7.545148 4.819532 14 6 0 2.882911 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418073 3.178645 17 6 0 0.434387 8.130188 2.248613 18 6 0 0.408372 9.530884 2.237434 19 6 0 1.238063 10.186541 3.120791 20 6 0 2.025761 9.511045 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078936 6.425108 12.174330 27 6 0 0.735693 6.900968 13.432905 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760092 9.173040 12.568971 30 6 0 1.102883 8.687303 11.314420 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470372 7.872777 0.493098 33 1 0 4.800237 5.041099 3.478767 34 1 0 1.170421 6.336579 3.133242 35 1 0 -0.299888 10.041768 1.588202 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205033 5.356361 12.040277 39 1 0 0.594192 6.212614 14.258564 40 1 0 0.635176 10.238388 12.727942 41 1 0 1.248186 9.369642 10.485600 42 1 0 4.649533 8.594098 4.953659 43 1 0 4.966925 6.935418 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859494 7 N 6.549112 5.472251 3.696690 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068093 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931161 8.470073 7.353274 7.243699 27 C 6.089553 12.109501 9.480972 8.694655 8.577715 28 C 6.799368 12.318273 9.330437 9.185359 9.085956 29 C 6.343520 11.372449 8.115909 8.444487 8.373999 30 C 5.031517 10.112651 6.916197 7.057578 7.002855 31 C 8.226835 13.630183 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048123 5.638171 2.759276 3.490037 34 H 4.814404 2.562115 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725529 5.255364 5.120913 38 H 4.417922 10.968168 8.861058 7.200733 7.077781 39 H 6.775663 12.967282 10.509125 9.480374 9.347527 40 H 7.177183 11.725282 8.239663 9.071439 9.014644 41 H 4.982831 9.439238 5.971157 6.622274 6.600863 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992332 17 C 5.261972 4.540399 4.593924 6.680196 13.790672 18 C 5.973852 4.775007 5.096957 6.927517 13.765747 19 C 5.932627 4.297656 4.643829 6.191727 12.975126 20 C 5.276117 3.573328 3.634121 5.083216 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846632 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394092 2.446095 5.404887 26 C 11.334420 10.550885 9.484363 3.731348 4.842388 27 C 12.654091 11.772830 10.752144 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840127 4.845253 31 C 14.472379 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703477 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924781 7.692355 3.348816 7.729699 38 H 11.179941 10.610682 9.459452 4.089914 5.640754 39 H 13.449856 12.676778 11.608879 5.838484 3.496053 40 H 12.714385 11.289547 10.589805 4.864371 3.502419 41 H 10.255152 8.880050 8.148460 2.473922 5.663415 42 H 4.216304 2.499920 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552231 10.035724 8.145400 7.335105 8.309307 27 C 12.818403 11.359412 9.380820 8.594378 9.504695 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994111 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138609 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524387 9.870859 8.192032 7.386677 8.451984 39 H 13.684391 12.143345 10.262620 9.484603 10.438847 40 H 12.512083 11.533151 9.161713 8.448411 8.997732 41 H 10.076996 9.081135 6.733430 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714585 24 C 6.613578 7.707738 8.078408 7.443876 6.350731 25 C 7.919941 8.925707 9.174693 8.480108 7.460695 26 C 9.050932 10.091709 10.432517 9.805114 8.779322 27 C 10.277072 11.255671 11.504875 10.834530 9.862491 28 C 10.513567 11.392122 11.470910 10.709929 9.815242 29 C 9.562313 10.378026 10.343714 9.514397 8.658690 30 C 8.234583 9.107476 9.142519 8.330759 7.408471 31 C 11.875215 12.706057 12.722809 11.943090 11.099225 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579318 9.256434 8.854196 7.743557 38 H 9.098330 10.206110 10.684429 10.143419 9.078603 39 H 11.160896 12.163122 12.472089 11.843000 10.861077 40 H 9.972184 10.691172 10.516785 9.626189 8.858105 41 H 7.563355 8.369377 8.292378 7.409983 6.523694 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681783 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650967 8.023769 35 H 6.056905 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939013 7.130777 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563107 13.813045 14.034329 13.027054 11.697839 33 H 9.559100 10.911668 11.471528 10.771608 9.400144 34 H 9.041984 10.324271 10.700811 9.861383 8.512470 35 H 11.271535 12.297725 12.209847 11.065963 9.919761 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342168 9.491177 9.599412 8.570642 7.283316 43 H 7.720261 8.969599 9.325622 8.504975 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418121 6.260965 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620013 10.761941 7.267146 7.078664 10.179993 38 H 4.588495 12.564346 9.291089 8.960875 11.552648 39 H 2.677953 14.697664 11.630447 11.140924 13.266494 40 H 2.681273 13.366625 11.397666 10.371541 11.180644 41 H 4.606705 10.950688 8.969341 7.953785 9.056047 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223906 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518666 10.425858 8.902709 43 H 3.318123 6.060725 7.688030 9.794595 9.031556 41 42 43 41 H 0.000000 42 H 6.540107 0.000000 43 H 6.661153 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282709283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000032 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2873 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2574 1779. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000000036 -0.000000115 2 9 -0.000000505 0.000000192 0.000000219 3 9 -0.000000349 0.000000108 0.000000039 4 8 -0.000000133 0.000000106 -0.000000145 5 1 -0.000000084 0.000000094 -0.000000061 6 7 -0.000000469 0.000000396 -0.000000355 7 7 -0.000000426 0.000000362 -0.000000217 8 7 -0.000000331 0.000000270 -0.000000249 9 7 0.000000158 -0.000000163 0.000000075 10 7 0.000000767 -0.000000575 0.000000290 11 6 -0.000000464 0.000000400 -0.000000300 12 6 -0.000000257 0.000000323 -0.000000344 13 6 -0.000000156 0.000000217 -0.000000212 14 6 -0.000000152 0.000000038 -0.000000012 15 6 -0.000000263 0.000000255 0.000000048 16 6 -0.000000380 0.000000118 0.000000050 17 6 -0.000000484 0.000000058 0.000000156 18 6 -0.000000535 0.000000162 0.000000212 19 6 -0.000000342 0.000000272 0.000000354 20 6 -0.000000282 0.000000182 0.000000127 21 6 -0.000000062 0.000000039 0.000000033 22 6 0.000000088 -0.000000025 -0.000000051 23 6 0.000000300 -0.000000112 -0.000000065 24 6 0.000000294 -0.000000149 -0.000000040 25 6 0.000000404 -0.000000266 0.000000067 26 6 0.000000533 -0.000000310 0.000000026 27 6 0.000000642 -0.000000423 0.000000081 28 6 0.000000595 -0.000000420 0.000000159 29 6 0.000000453 -0.000000361 0.000000183 30 6 0.000000350 -0.000000291 0.000000168 31 6 0.000000684 -0.000000499 0.000000259 32 1 -0.000000600 0.000000480 -0.000000293 33 1 -0.000000213 0.000000297 -0.000000383 34 1 -0.000000293 0.000000151 0.000000026 35 1 -0.000000626 0.000000220 0.000000319 36 1 -0.000000074 0.000000024 0.000000025 37 1 0.000000399 -0.000000168 -0.000000118 38 1 0.000000572 -0.000000305 -0.000000028 39 1 0.000000735 -0.000000452 0.000000072 40 1 0.000000420 -0.000000377 0.000000282 41 1 0.000000246 -0.000000234 0.000000187 42 1 -0.000000219 0.000000212 -0.000000170 43 1 -0.000000113 0.000000188 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000024 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= 4.68D-11 DEPred=-2.48D-12 R=-1.89D+01 Trust test=-1.89D+01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.19446183D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 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1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 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0.00008 0.00008 0.07005 D82 -3.07191 0.00000 0.00000 0.00008 0.00008 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.855176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322857 7.730768 2 9 0 -0.341229 7.440029 1.383431 3 9 0 2.915630 10.185426 4.810314 4 8 0 2.685851 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232845 6.059818 1.634853 7 7 0 4.966881 8.136985 2.516460 8 7 0 4.760960 7.180737 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176324 15.990335 11 6 0 5.244871 7.411617 1.444664 12 6 0 4.921524 5.954213 2.915365 13 6 0 4.395559 7.545131 4.819534 14 6 0 2.882908 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418091 3.178643 17 6 0 0.434395 8.130215 2.248610 18 6 0 0.408395 9.530912 2.237432 19 6 0 1.238093 10.186559 3.120792 20 6 0 2.025782 9.511054 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079017 6.425114 12.174348 27 6 0 0.735773 6.900972 13.432923 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760012 9.173033 12.568954 30 6 0 1.102804 8.687297 11.314403 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470380 7.872757 0.493102 33 1 0 4.800216 5.041081 3.478766 34 1 0 1.170408 6.336597 3.133239 35 1 0 -0.299857 10.041804 1.588200 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589664 4.602993 9.983520 38 1 0 1.205184 5.356374 12.040309 39 1 0 0.594337 6.212622 14.258597 40 1 0 0.635032 10.238375 12.727911 41 1 0 1.248046 9.369633 10.485569 42 1 0 4.649542 8.594079 4.953664 43 1 0 4.966917 6.935394 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472252 3.696689 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578370 5.679001 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938092 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479231 2.552448 16 C 5.108642 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931196 8.470070 7.353274 7.243711 27 C 6.089552 12.109533 9.480970 8.694655 8.577725 28 C 6.799367 12.318275 9.330441 9.185359 9.085955 29 C 6.343519 11.372421 8.115918 8.444486 8.373987 30 C 5.031517 10.112621 6.916205 7.057577 7.002842 31 C 8.226834 13.630184 10.573418 10.612740 10.506257 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003929 6.048127 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132359 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417920 10.968230 8.861049 7.200733 7.077804 39 H 6.775662 12.967333 10.509121 9.480374 9.347544 40 H 7.177182 11.725232 8.239676 9.071438 9.014624 41 H 4.982830 9.439178 5.971170 6.622272 6.600838 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617342 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907106 3.596371 5.630289 12.992332 17 C 5.261973 4.540398 4.593925 6.680199 13.790674 18 C 5.973852 4.775006 5.096957 6.927520 13.765751 19 C 5.932626 4.297654 4.643828 6.191729 12.975132 20 C 5.276116 3.573327 3.634120 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334403 10.550867 9.484344 3.731346 4.842387 27 C 12.654076 11.772815 10.752128 4.874925 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216911 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624849 8.788631 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109495 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924779 7.692353 3.348815 7.729693 38 H 11.179910 10.610648 9.459416 4.089909 5.640755 39 H 13.449833 12.676754 11.608853 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255178 8.880082 8.148493 2.473927 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017120 43 H 3.995448 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596004 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552215 10.035705 8.145378 7.335101 8.309317 27 C 12.818389 11.359397 9.380802 8.594375 9.504705 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122969 10.994124 8.713253 7.960499 8.632858 30 C 10.779417 9.622692 7.370895 6.585093 7.301241 31 C 14.462024 13.213011 11.014151 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524357 9.870825 8.191992 7.386669 8.452000 39 H 13.684369 12.143321 10.262591 9.484599 10.438861 40 H 12.512108 11.533174 9.161744 8.448417 8.997720 41 H 10.077023 9.081163 6.733468 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713445 8.313156 7.841736 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480114 7.460699 26 C 9.050953 10.091738 10.432546 9.805134 8.779332 27 C 10.277090 11.255697 11.504902 10.834549 9.862501 28 C 10.513568 11.392125 11.470915 10.709935 9.815247 29 C 9.562297 10.378005 10.343696 9.514387 8.658687 30 C 8.234565 9.107453 9.142498 8.330747 7.408467 31 C 11.875216 12.706059 12.722814 11.943096 11.099230 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337887 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098366 10.206159 10.684476 10.143449 9.078618 39 H 11.160925 12.163163 12.472130 11.843028 10.861091 40 H 9.972156 10.691133 10.516749 9.626168 8.858098 41 H 7.563318 8.369329 8.292333 7.409954 6.523682 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756049 3.029810 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681783 5.301904 6.654013 7.250961 8.699098 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939009 7.130773 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563091 13.813032 14.034329 13.027068 11.697852 33 H 9.559081 10.911652 11.471527 10.771620 9.400157 34 H 9.042005 10.324288 10.700811 9.861365 8.512450 35 H 11.271570 12.297757 12.209853 11.065941 9.919736 36 H 6.274997 7.346104 7.333728 6.231872 4.931447 37 H 2.894929 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491156 9.599412 8.570664 7.283340 43 H 7.720228 8.969572 9.325621 8.504999 7.178309 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090131 5.274454 3.869529 0.000000 35 H 13.418127 6.260962 7.388655 4.275206 0.000000 36 H 8.652556 6.856886 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267144 7.078666 10.179998 38 H 4.588496 12.564317 9.291054 8.960912 11.552705 39 H 2.677953 14.697643 11.630421 11.140953 13.266544 40 H 2.681273 13.366648 11.397689 10.371511 11.180600 41 H 4.606705 10.950714 8.969368 7.953747 9.055992 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518619 10.425824 8.902748 43 H 3.318124 6.060721 7.687971 9.794552 9.031598 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282383140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000061 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000059 -0.000000107 2 9 -0.000000495 0.000000198 0.000000223 3 9 -0.000000220 0.000000185 0.000000109 4 8 -0.000000058 0.000000136 -0.000000123 5 1 -0.000000134 0.000000079 -0.000000060 6 7 -0.000000332 0.000000414 -0.000000370 7 7 -0.000000422 0.000000335 -0.000000243 8 7 -0.000000239 0.000000305 -0.000000279 9 7 0.000000165 -0.000000077 0.000000016 10 7 0.000000775 -0.000000576 0.000000281 11 6 -0.000000553 0.000000429 -0.000000284 12 6 -0.000000394 0.000000319 -0.000000337 13 6 -0.000000225 0.000000173 -0.000000199 14 6 -0.000000168 0.000000234 -0.000000188 15 6 -0.000000275 -0.000000024 0.000000064 16 6 -0.000000286 0.000000210 0.000000098 17 6 -0.000000412 0.000000349 0.000000231 18 6 -0.000000476 0.000000178 0.000000323 19 6 -0.000000595 0.000000072 0.000000052 20 6 -0.000000413 0.000000116 0.000000114 21 6 -0.000000034 0.000000035 -0.000000087 22 6 0.000000071 -0.000000050 0.000000021 23 6 0.000000325 -0.000000179 -0.000000092 24 6 0.000000295 -0.000000199 0.000000055 25 6 0.000000380 -0.000000261 0.000000060 26 6 0.000000531 -0.000000336 0.000000027 27 6 0.000000607 -0.000000420 0.000000100 28 6 0.000000587 -0.000000438 0.000000193 29 6 0.000000468 -0.000000330 0.000000226 30 6 0.000000380 -0.000000286 0.000000131 31 6 0.000000679 -0.000000492 0.000000281 32 1 -0.000000597 0.000000466 -0.000000283 33 1 -0.000000216 0.000000274 -0.000000370 34 1 -0.000000302 0.000000173 0.000000022 35 1 -0.000000533 0.000000148 0.000000403 36 1 -0.000000093 0.000000052 0.000000052 37 1 0.000000407 -0.000000191 -0.000000112 38 1 0.000000536 -0.000000308 -0.000000028 39 1 0.000000717 -0.000000458 0.000000076 40 1 0.000000437 -0.000000357 0.000000288 41 1 0.000000271 -0.000000217 0.000000174 42 1 -0.000000223 0.000000197 -0.000000181 43 1 -0.000000084 0.000000181 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000031 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= -4.05D-11 DEPred=-8.86D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.35813922D-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: 0.41379 0.58621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 0.00000 -0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 0.00000 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0.00000 0.00000 0.06700 D59 -3.13531 0.00000 -0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 -0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 -0.00000 0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 -0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 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0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.163701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177178 5.322857 7.730770 2 9 0 -0.341230 7.440007 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734689 5.741369 4.992849 6 7 0 5.232851 6.059829 1.634853 7 7 0 4.966877 8.136996 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411629 1.444662 12 6 0 4.921532 5.954224 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434391 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186549 3.120791 20 6 0 2.025769 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078970 6.425110 12.174338 27 6 0 0.735726 6.900970 13.432912 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760059 9.173037 12.568964 30 6 0 1.102850 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872768 0.493100 33 1 0 4.800228 5.041092 3.478767 34 1 0 1.170416 6.336586 3.133240 35 1 0 -0.299875 10.041783 1.588201 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589680 4.602992 9.983522 38 1 0 1.205096 5.356367 12.040290 39 1 0 0.594252 6.212617 14.258578 40 1 0 0.635116 10.238383 12.727929 41 1 0 1.248128 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966921 6.935408 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051496 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931176 8.470072 7.353274 7.243704 27 C 6.089553 12.109515 9.480971 8.694654 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968194 8.861054 7.200733 7.077791 39 H 6.775662 12.967304 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239669 9.071439 9.014636 41 H 4.982830 9.439214 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907106 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975129 20 C 5.276117 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334412 10.550877 9.484355 3.731347 4.842388 27 C 12.654085 11.772823 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946396 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677020 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924780 7.692354 3.348815 7.729696 38 H 11.179928 10.610668 9.459437 4.089912 5.640755 39 H 13.449846 12.676768 11.608868 5.838483 3.496053 40 H 12.714394 11.289558 10.589816 4.864373 3.502419 41 H 10.255163 8.880063 8.148474 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090910 26 C 11.552224 10.035716 8.145390 7.335103 8.309311 27 C 12.818397 11.359405 9.380812 8.594376 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960497 8.632862 30 C 10.779409 9.622684 7.370884 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524374 9.870845 8.192016 7.386673 8.451991 39 H 13.684382 12.143335 10.262608 9.484601 10.438853 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077008 9.081146 6.733446 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925709 9.174695 8.480111 7.460697 26 C 9.050941 10.091722 10.432529 9.805123 8.779326 27 C 10.277080 11.255683 11.504887 10.834539 9.862496 28 C 10.513568 11.392124 11.470913 10.709932 9.815244 29 C 9.562307 10.378018 10.343707 9.514393 8.658689 30 C 8.234576 9.107467 9.142511 8.330754 7.408470 31 C 11.875216 12.706058 12.722812 11.943093 11.099227 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098345 10.206130 10.684449 10.143432 9.078609 39 H 11.160908 12.163139 12.472106 11.843012 10.861083 40 H 9.972173 10.691156 10.516771 9.626180 8.858103 41 H 7.563340 8.369358 8.292360 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250963 8.699099 34 H 3.901881 4.645473 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874213 2.723820 2.752499 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697844 33 H 9.559091 10.911661 11.471527 10.771612 9.400149 34 H 9.041993 10.324279 10.700811 9.861376 8.512462 35 H 11.271550 12.297739 12.209851 11.065955 9.919751 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342157 9.491168 9.599412 8.570651 7.283326 43 H 7.720247 8.969587 9.325621 8.504985 7.178293 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564334 9.291074 8.960891 11.552672 39 H 2.677953 14.697655 11.630435 11.140936 13.266516 40 H 2.681273 13.366635 11.397675 10.371529 11.180627 41 H 4.606705 10.950699 8.969352 7.953770 9.056025 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518646 10.425844 8.902725 43 H 3.318123 6.060723 7.688005 9.794577 9.031573 41 42 43 41 H 0.000000 42 H 6.540127 0.000000 43 H 6.661175 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282508596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000036 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000029 -0.000000118 2 9 -0.000000508 0.000000192 0.000000212 3 9 -0.000000371 0.000000080 0.000000006 4 8 -0.000000122 0.000000100 -0.000000139 5 1 -0.000000085 0.000000098 -0.000000060 6 7 -0.000000429 0.000000392 -0.000000347 7 7 -0.000000422 0.000000361 -0.000000225 8 7 -0.000000302 0.000000262 -0.000000261 9 7 0.000000170 -0.000000149 0.000000025 10 7 0.000000768 -0.000000574 0.000000290 11 6 -0.000000493 0.000000418 -0.000000297 12 6 -0.000000302 0.000000324 -0.000000340 13 6 -0.000000162 0.000000208 -0.000000205 14 6 -0.000000168 0.000000087 -0.000000032 15 6 -0.000000270 0.000000230 0.000000047 16 6 -0.000000345 0.000000140 0.000000071 17 6 -0.000000483 0.000000070 0.000000164 18 6 -0.000000527 0.000000166 0.000000225 19 6 -0.000000360 0.000000267 0.000000329 20 6 -0.000000262 0.000000181 0.000000170 21 6 -0.000000067 0.000000045 0.000000028 22 6 0.000000094 -0.000000017 -0.000000055 23 6 0.000000311 -0.000000136 -0.000000089 24 6 0.000000291 -0.000000148 0.000000007 25 6 0.000000398 -0.000000250 0.000000060 26 6 0.000000532 -0.000000317 0.000000041 27 6 0.000000630 -0.000000391 0.000000100 28 6 0.000000594 -0.000000419 0.000000164 29 6 0.000000450 -0.000000373 0.000000211 30 6 0.000000350 -0.000000279 0.000000174 31 6 0.000000694 -0.000000513 0.000000227 32 1 -0.000000599 0.000000477 -0.000000293 33 1 -0.000000213 0.000000298 -0.000000383 34 1 -0.000000297 0.000000155 0.000000023 35 1 -0.000000620 0.000000214 0.000000323 36 1 -0.000000078 0.000000010 0.000000027 37 1 0.000000400 -0.000000188 -0.000000106 38 1 0.000000566 -0.000000313 -0.000000029 39 1 0.000000736 -0.000000452 0.000000068 40 1 0.000000423 -0.000000384 0.000000279 41 1 0.000000249 -0.000000234 0.000000184 42 1 -0.000000224 0.000000202 -0.000000176 43 1 -0.000000110 0.000000191 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000021 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= 3.18D-12 DEPred=-1.16D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.57384214D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65536 0.34464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.378184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177174 5.322857 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915619 10.185427 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059825 1.634854 7 7 0 4.966879 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248610 18 6 0 0.408387 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078987 6.425112 12.174342 27 6 0 0.735743 6.900970 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760043 9.173035 12.568961 30 6 0 1.102834 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872764 0.493101 33 1 0 4.800222 5.041088 3.478767 34 1 0 1.170413 6.336590 3.133239 35 1 0 -0.299868 10.041791 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589675 4.602992 9.983521 38 1 0 1.205127 5.356369 12.040297 39 1 0 0.594283 6.212619 14.258585 40 1 0 0.635087 10.238380 12.727923 41 1 0 1.248099 9.369636 10.485581 42 1 0 4.649537 8.594086 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698569 4.235571 4.859495 7 N 6.549109 5.472252 3.696690 4.043655 4.724254 8 N 5.320803 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712260 11.615453 11.772741 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931185 8.470072 7.353274 7.243707 27 C 6.089553 12.109523 9.480971 8.694654 8.577722 28 C 6.799367 12.318277 9.330440 9.185359 9.085956 29 C 6.343519 11.372434 8.115915 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255364 5.120913 38 H 4.417921 10.968208 8.861053 7.200733 7.077796 39 H 6.775662 12.967316 10.509122 9.480374 9.347538 40 H 7.177183 11.725253 8.239672 9.071439 9.014632 41 H 4.982830 9.439203 5.971165 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775007 5.096957 6.927520 13.765751 19 C 5.932626 4.297656 4.643828 6.191729 12.975131 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334408 10.550873 9.484350 3.731346 4.842388 27 C 12.654081 11.772820 10.752133 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216905 10.946399 10.140502 4.228177 3.520372 30 C 10.846864 9.624843 8.788625 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348815 7.729695 38 H 11.179921 10.610661 9.459429 4.089911 5.640755 39 H 13.449841 12.676763 11.608862 5.838483 3.496053 40 H 12.714398 11.289564 10.589822 4.864374 3.502419 41 H 10.255168 8.880070 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552220 10.035711 8.145385 7.335102 8.309314 27 C 12.818393 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994118 8.713246 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524368 9.870837 8.192007 7.386672 8.451995 39 H 13.684377 12.143329 10.262601 9.484600 10.438856 40 H 12.512098 11.533165 9.161731 8.448414 8.997725 41 H 10.077013 9.081152 6.733453 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174698 8.480113 7.460698 26 C 9.050946 10.091729 10.432536 9.805128 8.779329 27 C 10.277085 11.255689 11.504894 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815246 29 C 9.562305 10.378015 10.343705 9.514392 8.658689 30 C 8.234573 9.107463 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098353 10.206142 10.684460 10.143439 9.078613 39 H 11.160915 12.163149 12.472116 11.843018 10.861087 40 H 9.972168 10.691150 10.516764 9.626177 8.858102 41 H 7.563334 8.369349 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681782 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324648 6.650970 8.023771 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563097 13.813036 14.034329 13.027063 11.697847 33 H 9.559087 10.911657 11.471526 10.771614 9.400151 34 H 9.041998 10.324283 10.700812 9.861373 8.512459 35 H 11.271558 12.297747 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231869 4.931444 37 H 2.894929 4.231812 5.284420 5.315833 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491163 9.599411 8.570655 7.283330 43 H 7.720240 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418127 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527234 5.863934 37 H 6.620010 10.761939 7.267143 7.078666 10.179997 38 H 4.588495 12.564328 9.291066 8.960899 11.552685 39 H 2.677953 14.697650 11.630429 11.140943 13.266527 40 H 2.681273 13.366640 11.397679 10.371524 11.180620 41 H 4.606705 10.950705 8.969357 7.953763 9.056015 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518636 10.425836 8.902733 43 H 3.318123 6.060721 7.687992 9.794568 9.031581 41 42 43 41 H 0.000000 42 H 6.540137 0.000000 43 H 6.661185 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282416342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000184 -0.000000038 -0.000000189 2 9 -0.000000497 0.000000205 0.000000227 3 9 -0.000000319 0.000000120 0.000000047 4 8 -0.000000126 0.000000126 -0.000000138 5 1 -0.000000087 0.000000083 -0.000000058 6 7 -0.000000424 0.000000389 -0.000000372 7 7 -0.000000427 0.000000321 -0.000000220 8 7 -0.000000297 0.000000290 -0.000000277 9 7 0.000000184 -0.000000080 -0.000000053 10 7 0.000000765 -0.000000568 0.000000305 11 6 -0.000000495 0.000000443 -0.000000285 12 6 -0.000000302 0.000000336 -0.000000315 13 6 -0.000000190 0.000000198 -0.000000205 14 6 -0.000000156 0.000000156 -0.000000043 15 6 -0.000000318 0.000000176 0.000000001 16 6 -0.000000319 0.000000189 0.000000099 17 6 -0.000000430 0.000000180 0.000000203 18 6 -0.000000487 0.000000205 0.000000285 19 6 -0.000000443 0.000000075 0.000000229 20 6 -0.000000347 0.000000155 0.000000116 21 6 -0.000000054 0.000000037 -0.000000024 22 6 0.000000091 0.000000000 -0.000000057 23 6 0.000000311 -0.000000210 -0.000000071 24 6 0.000000279 -0.000000125 0.000000055 25 6 0.000000391 -0.000000235 0.000000075 26 6 0.000000511 -0.000000338 0.000000104 27 6 0.000000605 -0.000000306 0.000000128 28 6 0.000000583 -0.000000407 0.000000209 29 6 0.000000445 -0.000000414 0.000000292 30 6 0.000000352 -0.000000226 0.000000186 31 6 0.000000728 -0.000000562 0.000000100 32 1 -0.000000600 0.000000470 -0.000000290 33 1 -0.000000212 0.000000289 -0.000000381 34 1 -0.000000297 0.000000173 0.000000023 35 1 -0.000000582 0.000000181 0.000000364 36 1 -0.000000079 -0.000000001 0.000000037 37 1 0.000000390 -0.000000244 -0.000000065 38 1 0.000000555 -0.000000344 -0.000000046 39 1 0.000000724 -0.000000455 0.000000047 40 1 0.000000443 -0.000000393 0.000000269 41 1 0.000000270 -0.000000229 0.000000169 42 1 -0.000000221 0.000000186 -0.000000177 43 1 -0.000000104 0.000000191 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000765 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000023 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= 3.18D-11 DEPred=-2.38D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.00829460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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D81 0.07002 -0.00000 0.00000 -0.00006 -0.00006 0.06997 D82 -3.07186 -0.00000 0.00000 -0.00005 -0.00005 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.739254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177189 5.322857 7.730772 2 9 0 -0.341231 7.439988 1.383436 3 9 0 2.915602 10.185428 4.810309 4 8 0 2.685871 5.923681 5.016330 5 1 0 1.734700 5.741364 4.992851 6 7 0 5.232855 6.059840 1.634851 7 7 0 4.966872 8.137006 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865842 7.708022 8.759968 10 7 0 -0.068937 9.176331 15.990333 11 6 0 5.244868 7.411639 1.444660 12 6 0 4.921538 5.954234 2.915364 13 6 0 4.395561 7.545149 4.819532 14 6 0 2.882912 7.327506 5.122018 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178646 17 6 0 0.434386 8.130185 2.248614 18 6 0 0.408370 9.530881 2.237434 19 6 0 1.238061 10.186539 3.120791 20 6 0 2.025759 9.511044 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744795 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078928 6.425107 12.174328 27 6 0 0.735684 6.900968 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760101 9.173041 12.568973 30 6 0 1.102892 8.687304 11.314422 31 6 0 0.218822 8.776019 14.936414 32 1 0 5.470370 7.872779 0.493097 33 1 0 4.800239 5.041101 3.478766 34 1 0 1.170422 6.336577 3.133243 35 1 0 -0.299890 10.041764 1.588202 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205017 5.356360 12.040273 39 1 0 0.594176 6.212613 14.258560 40 1 0 0.635190 10.238389 12.727945 41 1 0 1.248201 9.369643 10.485604 42 1 0 4.649532 8.594100 4.953658 43 1 0 4.966926 6.935420 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747909 5.698567 4.235572 4.859494 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320806 5.517164 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712256 11.615450 11.772742 11.661762 11 C 7.299922 5.586506 4.944388 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486932 6.657553 4.479448 4.388273 24 C 2.575773 8.617739 6.112432 4.933777 4.880472 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931157 8.470074 7.353274 7.243697 27 C 6.089554 12.109497 9.480972 8.694654 8.577714 28 C 6.799368 12.318272 9.330437 9.185359 9.085956 29 C 6.343520 11.372451 8.115909 8.444487 8.374000 30 C 5.031518 10.112654 6.916197 7.057578 7.002857 31 C 8.226835 13.630182 10.573413 10.612740 10.506258 32 H 8.350514 5.895314 5.523903 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759276 3.490036 34 H 4.814403 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120912 38 H 4.417923 10.968161 8.861059 7.200733 7.077778 39 H 6.775663 12.967276 10.509125 9.480374 9.347525 40 H 7.177184 11.725286 8.239662 9.071439 9.014645 41 H 4.982831 9.439244 5.971156 6.622274 6.600865 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557783 3.368010 2.990848 4.689530 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593924 6.680196 13.790671 18 C 5.973851 4.775007 5.096956 6.927517 13.765746 19 C 5.932625 4.297656 4.643828 6.191726 12.975125 20 C 5.276116 3.573328 3.634120 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792827 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334422 10.550887 9.484366 3.731348 4.842387 27 C 12.654093 11.772831 10.752146 4.874927 3.516411 28 C 13.066961 11.959721 11.055563 5.079743 2.596641 29 C 12.216897 10.946388 10.140492 4.228175 3.520372 30 C 10.846855 9.624832 8.788613 2.840127 4.845252 31 C 14.472379 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509012 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338793 4.246765 3.703477 5.833053 13.225164 35 H 6.816830 5.677019 6.109494 7.846718 14.429958 36 H 6.332067 4.818019 4.218405 2.561478 9.747515 37 H 9.224715 8.924781 7.692355 3.348816 7.729699 38 H 11.179945 10.610685 9.459456 4.089915 5.640754 39 H 13.449859 12.676781 11.608882 5.838484 3.496052 40 H 12.714383 11.289544 10.589802 4.864371 3.502419 41 H 10.255150 8.880047 8.148457 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727463 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212602 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817306 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552233 10.035726 8.145402 7.335105 8.309306 27 C 12.818404 11.359414 9.380822 8.594378 9.504694 28 C 13.087448 11.803323 9.640253 8.875935 9.654960 29 C 12.122954 10.994110 8.713234 7.960495 8.632864 30 C 10.779401 9.622677 7.370874 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138607 6.762586 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872478 38 H 11.524391 9.870863 8.192037 7.386677 8.451982 39 H 13.684394 12.143348 10.262623 9.484604 10.438845 40 H 12.512081 11.533148 9.161710 8.448410 8.997733 41 H 10.076993 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543449 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050929 10.091706 10.432514 9.805112 8.779321 27 C 10.277070 11.255668 11.504872 10.834528 9.862490 28 C 10.513566 11.392121 11.470909 10.709929 9.815242 29 C 9.562315 10.378028 10.343716 9.514398 8.658690 30 C 8.234585 9.107478 9.142521 8.330760 7.408472 31 C 11.875214 12.706056 12.722808 11.943089 11.099224 32 H 5.078571 5.339404 5.604986 5.492787 5.188213 33 H 4.337883 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256433 8.854196 7.743557 38 H 9.098326 10.206104 10.684424 10.143416 9.078602 39 H 11.160892 12.163117 12.472085 11.842997 10.861076 40 H 9.972187 10.691176 10.516788 9.626191 8.858106 41 H 7.563359 8.369382 8.292383 7.409986 6.523696 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681783 5.301904 6.654017 7.250965 8.699102 34 H 3.901881 4.645473 6.324645 6.650967 8.023768 35 H 6.056905 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939014 7.130777 43 H 2.765979 3.475564 5.226295 5.387287 6.700593 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563108 13.813046 14.034329 13.027053 11.697837 33 H 9.559102 10.911670 11.471529 10.771607 9.400143 34 H 9.041982 10.324268 10.700810 9.861384 8.512471 35 H 11.271531 12.297721 12.209847 11.065966 9.919764 36 H 6.275002 7.346107 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342171 9.491179 9.599412 8.570640 7.283314 43 H 7.720265 8.969602 9.325623 8.504973 7.178279 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274452 3.869524 0.000000 35 H 13.418120 6.260963 7.388652 4.275206 0.000000 36 H 8.652552 6.856886 5.466866 4.527234 5.863935 37 H 6.620014 10.761941 7.267146 7.078663 10.179992 38 H 4.588495 12.564350 9.291093 8.960871 11.552642 39 H 2.677953 14.697666 11.630450 11.140920 13.266489 40 H 2.681273 13.366622 11.397664 10.371544 11.180649 41 H 4.606704 10.950685 8.969338 7.953789 9.056053 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805173 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518670 10.425861 8.902705 43 H 3.318123 6.060725 7.688037 9.794600 9.031552 41 42 43 41 H 0.000000 42 H 6.540102 0.000000 43 H 6.661148 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283412129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1919 1875. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.92D-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 0.000000171 -0.000000057 -0.000000106 2 9 -0.000000488 0.000000209 0.000000243 3 9 -0.000000230 0.000000210 0.000000142 4 8 -0.000000115 0.000000139 -0.000000139 5 1 -0.000000115 0.000000071 -0.000000060 6 7 -0.000000477 0.000000410 -0.000000387 7 7 -0.000000428 0.000000323 -0.000000218 8 7 -0.000000341 0.000000310 -0.000000226 9 7 0.000000155 -0.000000107 0.000000093 10 7 0.000000773 -0.000000578 0.000000279 11 6 -0.000000453 0.000000396 -0.000000299 12 6 -0.000000236 0.000000333 -0.000000353 13 6 -0.000000198 0.000000214 -0.000000231 14 6 -0.000000119 0.000000096 -0.000000072 15 6 -0.000000283 0.000000112 0.000000040 16 6 -0.000000363 0.000000146 0.000000075 17 6 -0.000000442 0.000000221 0.000000170 18 6 -0.000000505 0.000000182 0.000000277 19 6 -0.000000496 0.000000148 0.000000167 20 6 -0.000000394 0.000000124 0.000000053 21 6 -0.000000040 0.000000014 -0.000000032 22 6 0.000000067 -0.000000055 -0.000000009 23 6 0.000000296 -0.000000140 -0.000000047 24 6 0.000000291 -0.000000180 -0.000000051 25 6 0.000000405 -0.000000286 0.000000077 26 6 0.000000529 -0.000000336 0.000000012 27 6 0.000000640 -0.000000454 0.000000072 28 6 0.000000586 -0.000000419 0.000000193 29 6 0.000000459 -0.000000332 0.000000176 30 6 0.000000367 -0.000000283 0.000000129 31 6 0.000000667 -0.000000476 0.000000316 32 1 -0.000000601 0.000000475 -0.000000285 33 1 -0.000000215 0.000000280 -0.000000372 34 1 -0.000000292 0.000000164 0.000000029 35 1 -0.000000566 0.000000177 0.000000375 36 1 -0.000000074 0.000000060 0.000000035 37 1 0.000000399 -0.000000159 -0.000000121 38 1 0.000000573 -0.000000302 -0.000000031 39 1 0.000000732 -0.000000462 0.000000082 40 1 0.000000419 -0.000000350 0.000000285 41 1 0.000000250 -0.000000226 0.000000175 42 1 -0.000000208 0.000000214 -0.000000164 43 1 -0.000000101 0.000000175 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000018 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= -2.73D-11 DEPred=-4.74D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.52107256D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91811 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 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D82 -3.07192 0.00000 0.00000 0.00005 0.00005 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13337 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.083809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341231 7.440013 1.383434 3 9 0 2.915619 10.185426 4.810313 4 8 0 2.685859 5.923680 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059827 1.634851 7 7 0 4.966877 8.136994 2.516458 8 7 0 4.760962 7.180745 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176328 15.990334 11 6 0 5.244869 7.411627 1.444662 12 6 0 4.921530 5.954221 2.915364 13 6 0 4.395560 7.545138 4.819533 14 6 0 2.882910 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089765 16 6 0 1.184001 7.418083 3.178645 17 6 0 0.434391 8.130204 2.248613 18 6 0 0.408385 9.530900 2.237435 19 6 0 1.238080 10.186551 3.120792 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528757 7.836983 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744783 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097399 26 6 0 1.078982 6.425112 12.174341 27 6 0 0.735738 6.900971 13.432915 28 6 0 0.573058 8.281290 13.638889 29 6 0 0.760046 9.173036 12.568961 30 6 0 1.102838 8.687300 11.314410 31 6 0 0.218821 8.776017 14.936415 32 1 0 5.470375 7.872766 0.493099 33 1 0 4.800226 5.041089 3.478765 34 1 0 1.170414 6.336589 3.133241 35 1 0 -0.299871 10.041789 1.588203 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589675 4.602992 9.983522 38 1 0 1.205119 5.356369 12.040295 39 1 0 0.594274 6.212619 14.258583 40 1 0 0.635094 10.238381 12.727924 41 1 0 1.248106 9.369637 10.485582 42 1 0 4.649539 8.594087 4.953662 43 1 0 4.966921 6.935404 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826296 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858607 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472252 3.696688 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878882 3.682338 9 N 2.616332 7.704300 4.779053 4.227428 4.251600 10 N 9.386942 14.712255 11.615453 11.772742 11.661761 11 C 7.299922 5.586508 4.944388 4.638891 5.263152 12 C 5.578372 5.679000 5.051495 3.068094 3.810147 13 C 4.281946 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863694 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979353 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396278 6.319814 26 C 4.708112 10.931179 8.470072 7.353274 7.243706 27 C 6.089553 12.109517 9.480971 8.694655 8.577721 28 C 6.799367 12.318272 9.330439 9.185359 9.085955 29 C 6.343520 11.372431 8.115914 8.444486 8.373992 30 C 5.031517 10.112632 6.916201 7.057577 7.002847 31 C 8.226834 13.630182 10.573415 10.612740 10.506257 32 H 8.350514 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048126 5.638171 2.759277 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255365 5.120913 38 H 4.417921 10.968202 8.861053 7.200734 7.077794 39 H 6.775662 12.967309 10.509122 9.480375 9.347537 40 H 7.177183 11.725251 8.239670 9.071439 9.014632 41 H 4.982830 9.439202 5.971164 6.622273 6.600849 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541071 3.907105 3.596371 5.630287 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790671 18 C 5.973852 4.775006 5.096957 6.927518 13.765747 19 C 5.932626 4.297655 4.643828 6.191727 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792826 24 C 8.913049 8.074826 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334411 10.550875 9.484353 3.731347 4.842387 27 C 12.654084 11.772822 10.752136 4.874926 3.516411 28 C 13.066961 11.959722 11.055564 5.079744 2.596641 29 C 12.216906 10.946398 10.140502 4.228177 3.520372 30 C 10.846864 9.624843 8.788625 2.840129 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338796 4.246765 3.703479 5.833053 13.225163 35 H 6.816831 5.677019 6.109495 7.846718 14.429959 36 H 6.332067 4.818018 4.218405 2.561478 9.747517 37 H 9.224716 8.924780 7.692355 3.348816 7.729696 38 H 11.179925 10.610663 9.459432 4.089911 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496052 40 H 12.714398 11.289562 10.589821 4.864374 3.502419 41 H 10.255167 8.880068 8.148479 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017120 43 H 3.995449 3.238785 2.082301 4.548019 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183727 2.596004 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455655 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908835 24 C 9.078189 7.636935 5.700299 4.821926 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552222 10.035714 8.145388 7.335103 8.309312 27 C 12.818395 11.359405 9.380810 8.594376 9.504700 28 C 13.087449 11.803323 9.640253 8.875935 9.654961 29 C 12.122963 10.994119 8.713246 7.960497 8.632860 30 C 10.779411 9.622687 7.370887 6.585091 7.301244 31 C 14.462024 13.213012 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703660 7.930065 6.572366 5.720983 6.872479 38 H 11.524371 9.870842 8.192010 7.386672 8.451993 39 H 13.684379 12.143333 10.262604 9.484601 10.438854 40 H 12.512097 11.533165 9.161731 8.448414 8.997724 41 H 10.077012 9.081151 6.733452 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543449 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841733 6.714587 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050943 10.091724 10.432532 9.805125 8.779327 27 C 10.277081 11.255685 11.504889 10.834540 9.862496 28 C 10.513567 11.392122 11.470911 10.709931 9.815244 29 C 9.562303 10.378012 10.343702 9.514390 8.658687 30 C 8.234572 9.107461 9.142505 8.330751 7.408468 31 C 11.875215 12.706056 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098349 10.206136 10.684455 10.143435 9.078611 39 H 11.160911 12.163144 12.472111 11.843015 10.861085 40 H 9.972167 10.691148 10.516762 9.626175 8.858100 41 H 7.563333 8.369348 8.292351 7.409965 6.523686 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301905 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650967 8.023768 35 H 6.056905 7.134460 9.251455 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475564 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027062 11.697846 33 H 9.559091 10.911660 11.471529 10.771616 9.400153 34 H 9.041995 10.324280 10.700810 9.861371 8.512458 35 H 11.271553 12.297741 12.209848 11.065948 9.919745 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599412 8.570655 7.283330 43 H 7.720244 8.969585 9.325623 8.504990 7.178298 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869528 0.000000 35 H 13.418122 6.260963 7.388655 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527233 5.863934 37 H 6.620010 10.761941 7.267147 7.078664 10.179994 38 H 4.588495 12.564331 9.291071 8.960896 11.552679 39 H 2.677953 14.697652 11.630434 11.140939 13.266520 40 H 2.681273 13.366638 11.397680 10.371523 11.180617 41 H 4.606705 10.950703 8.969357 7.953762 9.056014 42 H 10.923357 4.592460 3.849912 4.529298 6.157826 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518640 10.425839 8.902731 43 H 3.318123 6.060724 7.687998 9.794572 9.031581 41 42 43 41 H 0.000000 42 H 6.540135 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282582557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2740 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000034 -0.000000086 2 9 -0.000000511 0.000000179 0.000000202 3 9 -0.000000301 0.000000125 0.000000054 4 8 -0.000000083 0.000000106 -0.000000135 5 1 -0.000000108 0.000000100 -0.000000061 6 7 -0.000000364 0.000000408 -0.000000336 7 7 -0.000000423 0.000000383 -0.000000239 8 7 -0.000000257 0.000000273 -0.000000292 9 7 0.000000154 -0.000000135 0.000000061 10 7 0.000000771 -0.000000573 0.000000288 11 6 -0.000000535 0.000000410 -0.000000288 12 6 -0.000000371 0.000000297 -0.000000341 13 6 -0.000000184 0.000000190 -0.000000192 14 6 -0.000000185 0.000000128 -0.000000123 15 6 -0.000000233 0.000000110 0.000000089 16 6 -0.000000329 0.000000144 0.000000063 17 6 -0.000000469 0.000000185 0.000000193 18 6 -0.000000515 0.000000166 0.000000245 19 6 -0.000000447 0.000000224 0.000000236 20 6 -0.000000315 0.000000173 0.000000149 21 6 -0.000000051 0.000000050 -0.000000015 22 6 0.000000085 -0.000000058 -0.000000005 23 6 0.000000320 -0.000000114 -0.000000093 24 6 0.000000304 -0.000000204 0.000000012 25 6 0.000000388 -0.000000261 0.000000052 26 6 0.000000538 -0.000000314 0.000000013 27 6 0.000000622 -0.000000435 0.000000083 28 6 0.000000596 -0.000000436 0.000000162 29 6 0.000000468 -0.000000341 0.000000194 30 6 0.000000366 -0.000000304 0.000000153 31 6 0.000000679 -0.000000492 0.000000280 32 1 -0.000000598 0.000000474 -0.000000288 33 1 -0.000000214 0.000000291 -0.000000381 34 1 -0.000000299 0.000000154 0.000000023 35 1 -0.000000592 0.000000192 0.000000347 36 1 -0.000000089 0.000000044 0.000000042 37 1 0.000000409 -0.000000157 -0.000000133 38 1 0.000000544 -0.000000292 -0.000000024 39 1 0.000000723 -0.000000451 0.000000075 40 1 0.000000431 -0.000000371 0.000000288 41 1 0.000000260 -0.000000228 0.000000190 42 1 -0.000000228 0.000000208 -0.000000181 43 1 -0.000000097 0.000000185 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000307 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 0.000000014 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= 1.41D-11 DEPred=-4.08D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.37948107D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08219 -0.00000 0.00000 -0.00004 -0.00004 -3.08222 D80 0.05911 -0.00000 0.00000 -0.00004 -0.00004 0.05907 D81 0.07002 -0.00000 0.00000 -0.00004 -0.00004 0.06998 D82 -3.07187 -0.00000 0.00000 -0.00004 -0.00004 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.540937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341231 7.439993 1.383435 3 9 0 2.915605 10.185428 4.810310 4 8 0 2.685868 5.923681 5.016329 5 1 0 1.734697 5.741365 4.992850 6 7 0 5.232854 6.059837 1.634852 7 7 0 4.966874 8.137003 2.516457 8 7 0 4.760963 7.180754 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176330 15.990334 11 6 0 5.244869 7.411636 1.444661 12 6 0 4.921536 5.954231 2.915365 13 6 0 4.395560 7.545147 4.819532 14 6 0 2.882911 7.327505 5.122018 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418073 3.178645 17 6 0 0.434388 8.130189 2.248613 18 6 0 0.408373 9.530885 2.237433 19 6 0 1.238065 10.186542 3.120791 20 6 0 2.025762 9.511045 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078939 6.425108 12.174331 27 6 0 0.735696 6.900968 13.432905 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760089 9.173040 12.568971 30 6 0 1.102880 8.687303 11.314420 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470373 7.872776 0.493098 33 1 0 4.800236 5.041098 3.478767 34 1 0 1.170420 6.336579 3.133242 35 1 0 -0.299886 10.041769 1.588201 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589691 4.602991 9.983524 38 1 0 1.205039 5.356362 12.040278 39 1 0 0.594198 6.212614 14.258565 40 1 0 0.635170 10.238387 12.727941 41 1 0 1.248180 9.369642 10.485599 42 1 0 4.649533 8.594098 4.953659 43 1 0 4.966925 6.935417 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698568 4.235572 4.859494 7 N 6.549111 5.472252 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657552 4.479448 4.388274 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108282 6.396277 6.319814 26 C 4.708113 10.931162 8.470073 7.353274 7.243700 27 C 6.089553 12.109503 9.480972 8.694654 8.577716 28 C 6.799368 12.318274 9.330437 9.185359 9.085956 29 C 6.343520 11.372448 8.115910 8.444487 8.373999 30 C 5.031517 10.112650 6.916198 7.057578 7.002855 31 C 8.226835 13.630184 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048123 5.638170 2.759276 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417922 10.968171 8.861057 7.200733 7.077782 39 H 6.775663 12.967284 10.509125 9.480374 9.347528 40 H 7.177183 11.725280 8.239664 9.071439 9.014643 41 H 4.982831 9.439236 5.971157 6.622274 6.600862 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540399 4.593924 6.680197 13.790672 18 C 5.973851 4.775007 5.096957 6.927517 13.765747 19 C 5.932626 4.297656 4.643829 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334419 10.550884 9.484362 3.731348 4.842387 27 C 12.654090 11.772829 10.752143 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946390 10.140494 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338794 4.246765 3.703477 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846718 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692355 3.348815 7.729698 38 H 11.179940 10.610680 9.459450 4.089914 5.640754 39 H 13.449855 12.676777 11.608878 5.838484 3.496053 40 H 12.714386 11.289548 10.589806 4.864372 3.502419 41 H 10.255153 8.880052 8.148462 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063233 7.018714 6.190330 7.090909 26 C 11.552230 10.035722 8.145399 7.335104 8.309307 27 C 12.818402 11.359411 9.380819 8.594377 9.504695 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994111 8.713236 7.960495 8.632864 30 C 10.779403 9.622678 7.370877 6.585090 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524386 9.870858 8.192031 7.386676 8.451984 39 H 13.684390 12.143344 10.262618 9.484603 10.438847 40 H 12.512084 11.533151 9.161714 8.448411 8.997732 41 H 10.076997 9.081136 6.733431 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313150 7.841731 6.714586 24 C 6.613578 7.707738 8.078408 7.443877 6.350732 25 C 7.919941 8.925708 9.174693 8.480109 7.460696 26 C 9.050933 10.091711 10.432518 9.805115 8.779322 27 C 10.277073 11.255673 11.504877 10.834531 9.862492 28 C 10.513567 11.392122 11.470911 10.709930 9.815243 29 C 9.562313 10.378025 10.343714 9.514397 8.658690 30 C 8.234583 9.107475 9.142519 8.330759 7.408472 31 C 11.875216 12.706057 12.722810 11.943090 11.099225 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579318 9.256434 8.854196 7.743557 38 H 9.098331 10.206112 10.684431 10.143420 9.078604 39 H 11.160897 12.163124 12.472091 11.843001 10.861078 40 H 9.972183 10.691171 10.516784 9.626188 8.858106 41 H 7.563354 8.369376 8.292377 7.409982 6.523694 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563106 13.813044 14.034329 13.027055 11.697839 33 H 9.559099 10.911667 11.471528 10.771608 9.400144 34 H 9.041985 10.324272 10.700811 9.861382 8.512469 35 H 11.271537 12.297726 12.209848 11.065963 9.919761 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491176 9.599411 8.570643 7.283317 43 H 7.720260 8.969597 9.325622 8.504976 7.178283 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869524 0.000000 35 H 13.418122 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761941 7.267146 7.078664 10.179993 38 H 4.588495 12.564345 9.291087 8.960877 11.552651 39 H 2.677953 14.697663 11.630445 11.140925 13.266497 40 H 2.681273 13.366626 11.397667 10.371540 11.180644 41 H 4.606704 10.950690 8.969342 7.953784 9.056045 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518663 10.425856 8.902711 43 H 3.318123 6.060724 7.688027 9.794593 9.031557 41 42 43 41 H 0.000000 42 H 6.540109 0.000000 43 H 6.661155 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282870486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000032 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2574 1779. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000176 -0.000000045 -0.000000125 2 9 -0.000000511 0.000000193 0.000000216 3 9 -0.000000331 0.000000122 0.000000046 4 8 -0.000000130 0.000000127 -0.000000141 5 1 -0.000000095 0.000000077 -0.000000059 6 7 -0.000000480 0.000000408 -0.000000372 7 7 -0.000000423 0.000000334 -0.000000222 8 7 -0.000000342 0.000000284 -0.000000216 9 7 0.000000168 -0.000000112 0.000000036 10 7 0.000000766 -0.000000573 0.000000295 11 6 -0.000000455 0.000000396 -0.000000302 12 6 -0.000000237 0.000000339 -0.000000357 13 6 -0.000000186 0.000000211 -0.000000212 14 6 -0.000000138 0.000000103 -0.000000035 15 6 -0.000000315 0.000000241 0.000000008 16 6 -0.000000327 0.000000167 0.000000112 17 6 -0.000000445 0.000000117 0.000000176 18 6 -0.000000508 0.000000193 0.000000257 19 6 -0.000000382 0.000000180 0.000000293 20 6 -0.000000336 0.000000119 0.000000104 21 6 -0.000000052 0.000000037 -0.000000012 22 6 0.000000089 -0.000000019 -0.000000071 23 6 0.000000301 -0.000000143 -0.000000070 24 6 0.000000281 -0.000000165 0.000000000 25 6 0.000000402 -0.000000258 0.000000083 26 6 0.000000529 -0.000000310 0.000000037 27 6 0.000000637 -0.000000399 0.000000096 28 6 0.000000588 -0.000000415 0.000000189 29 6 0.000000446 -0.000000366 0.000000207 30 6 0.000000351 -0.000000281 0.000000164 31 6 0.000000697 -0.000000516 0.000000215 32 1 -0.000000601 0.000000477 -0.000000288 33 1 -0.000000214 0.000000290 -0.000000376 34 1 -0.000000296 0.000000162 0.000000022 35 1 -0.000000605 0.000000203 0.000000340 36 1 -0.000000073 0.000000010 0.000000031 37 1 0.000000394 -0.000000199 -0.000000095 38 1 0.000000572 -0.000000322 -0.000000030 39 1 0.000000735 -0.000000453 0.000000071 40 1 0.000000422 -0.000000375 0.000000281 41 1 0.000000249 -0.000000228 0.000000179 42 1 -0.000000213 0.000000200 -0.000000169 43 1 -0.000000107 0.000000187 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 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 0.000000016 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= -1.96D-11 DEPred=-2.54D-12 R= 7.70D+00 Trust test= 7.70D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.09287532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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0.00007 0.07005 D82 -3.07191 0.00000 0.00000 0.00007 0.00007 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.740002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322856 7.730768 2 9 0 -0.341229 7.440028 1.383431 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685851 5.923681 5.016326 5 1 0 1.734679 5.741374 4.992847 6 7 0 5.232845 6.059819 1.634853 7 7 0 4.966881 8.136986 2.516460 8 7 0 4.760960 7.180737 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176325 15.990335 11 6 0 5.244871 7.411618 1.444664 12 6 0 4.921525 5.954214 2.915365 13 6 0 4.395559 7.545131 4.819534 14 6 0 2.882908 7.327503 5.122017 15 6 0 1.989008 8.115136 4.089765 16 6 0 1.184001 7.418091 3.178643 17 6 0 0.434395 8.130215 2.248611 18 6 0 0.408395 9.530911 2.237433 19 6 0 1.238092 10.186559 3.120792 20 6 0 2.025781 9.511053 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079015 6.425114 12.174348 27 6 0 0.735771 6.900972 13.432923 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760013 9.173033 12.568954 30 6 0 1.102805 8.687298 11.314403 31 6 0 0.218820 8.776015 14.936416 32 1 0 5.470380 7.872757 0.493102 33 1 0 4.800216 5.041081 3.478765 34 1 0 1.170409 6.336597 3.133239 35 1 0 -0.299858 10.041804 1.588200 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589664 4.602993 9.983520 38 1 0 1.205181 5.356374 12.040309 39 1 0 0.594334 6.212622 14.258597 40 1 0 0.635035 10.238376 12.727912 41 1 0 1.248049 9.369633 10.485570 42 1 0 4.649542 8.594079 4.953664 43 1 0 4.966917 6.935394 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472252 3.696688 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979353 23 C 1.705932 8.486938 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931196 8.470070 7.353274 7.243711 27 C 6.089552 12.109532 9.480970 8.694655 8.577725 28 C 6.799367 12.318275 9.330441 9.185359 9.085955 29 C 6.343519 11.372422 8.115918 8.444486 8.373987 30 C 5.031517 10.112622 6.916205 7.057577 7.002842 31 C 8.226834 13.630184 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003929 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132359 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436854 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968229 8.861050 7.200733 7.077804 39 H 6.775662 12.967332 10.509121 9.480375 9.347544 40 H 7.177182 11.725233 8.239676 9.071438 9.014625 41 H 4.982830 9.439180 5.971170 6.622272 6.600839 42 H 4.952357 6.243892 2.357835 3.315273 4.078712 43 H 3.905427 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541071 3.907106 3.596371 5.630289 12.992332 17 C 5.261973 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297654 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780674 5.884902 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334403 10.550867 9.484344 3.731346 4.842387 27 C 12.654077 11.772815 10.752128 4.874925 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846869 9.624849 8.788631 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224714 8.924779 7.692353 3.348815 7.729693 38 H 11.179912 10.610649 9.459417 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496052 40 H 12.714407 11.289573 10.589832 4.864375 3.502419 41 H 10.255177 8.880081 8.148492 2.473927 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017120 43 H 3.995448 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552215 10.035706 8.145378 7.335101 8.309317 27 C 12.818389 11.359397 9.380802 8.594375 9.504704 28 C 13.087449 11.803322 9.640253 8.875935 9.654963 29 C 12.122969 10.994124 8.713253 7.960499 8.632858 30 C 10.779416 9.622692 7.370895 6.585093 7.301241 31 C 14.462024 13.213011 11.014151 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524358 9.870827 8.191993 7.386669 8.452000 39 H 13.684369 12.143321 10.262592 9.484599 10.438861 40 H 12.512107 11.533174 9.161743 8.448416 8.997720 41 H 10.077023 9.081162 6.733467 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443880 6.350734 25 C 7.919944 8.925711 9.174698 8.480113 7.460698 26 C 9.050952 10.091738 10.432545 9.805134 8.779332 27 C 10.277090 11.255697 11.504901 10.834549 9.862501 28 C 10.513568 11.392125 11.470915 10.709935 9.815246 29 C 9.562298 10.378005 10.343696 9.514387 8.658687 30 C 8.234565 9.107453 9.142499 8.330747 7.408467 31 C 11.875216 12.706059 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098365 10.206158 10.684475 10.143449 9.078617 39 H 11.160924 12.163162 12.472129 11.843027 10.861091 40 H 9.972156 10.691134 10.516749 9.626168 8.858098 41 H 7.563319 8.369330 8.292333 7.409954 6.523682 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654013 7.250962 8.699098 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939009 7.130773 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563092 13.813032 14.034329 13.027067 11.697852 33 H 9.559082 10.911652 11.471527 10.771620 9.400157 34 H 9.042005 10.324288 10.700811 9.861365 8.512450 35 H 11.271569 12.297756 12.209853 11.065941 9.919737 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342143 9.491156 9.599412 8.570663 7.283339 43 H 7.720229 8.969572 9.325621 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090131 5.274454 3.869529 0.000000 35 H 13.418126 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466867 4.527233 5.863934 37 H 6.620008 10.761940 7.267145 7.078666 10.179998 38 H 4.588496 12.564318 9.291055 8.960912 11.552704 39 H 2.677953 14.697643 11.630422 11.140952 13.266543 40 H 2.681273 13.366648 11.397688 10.371511 11.180601 41 H 4.606705 10.950714 8.969368 7.953748 9.055993 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518620 10.425825 8.902747 43 H 3.318124 6.060721 7.687972 9.794554 9.031598 41 42 43 41 H 0.000000 42 H 6.540154 0.000000 43 H 6.661205 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282413386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000057 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2513 1769. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000139 -0.000000049 -0.000000081 2 9 -0.000000505 0.000000188 0.000000208 3 9 -0.000000269 0.000000150 0.000000075 4 8 -0.000000066 0.000000114 -0.000000127 5 1 -0.000000119 0.000000094 -0.000000059 6 7 -0.000000337 0.000000410 -0.000000342 7 7 -0.000000422 0.000000372 -0.000000246 8 7 -0.000000236 0.000000283 -0.000000303 9 7 0.000000155 -0.000000090 0.000000057 10 7 0.000000774 -0.000000574 0.000000287 11 6 -0.000000555 0.000000423 -0.000000282 12 6 -0.000000396 0.000000298 -0.000000339 13 6 -0.000000208 0.000000179 -0.000000192 14 6 -0.000000178 0.000000181 -0.000000185 15 6 -0.000000246 0.000000028 0.000000086 16 6 -0.000000306 0.000000167 0.000000081 17 6 -0.000000445 0.000000264 0.000000213 18 6 -0.000000500 0.000000179 0.000000280 19 6 -0.000000532 0.000000158 0.000000135 20 6 -0.000000337 0.000000161 0.000000155 21 6 -0.000000041 0.000000053 -0.000000057 22 6 0.000000074 -0.000000079 0.000000019 23 6 0.000000323 -0.000000133 -0.000000096 24 6 0.000000299 -0.000000235 0.000000046 25 6 0.000000384 -0.000000264 0.000000044 26 6 0.000000537 -0.000000330 0.000000007 27 6 0.000000613 -0.000000442 0.000000087 28 6 0.000000591 -0.000000438 0.000000180 29 6 0.000000472 -0.000000326 0.000000205 30 6 0.000000378 -0.000000300 0.000000136 31 6 0.000000674 -0.000000486 0.000000296 32 1 -0.000000597 0.000000470 -0.000000285 33 1 -0.000000214 0.000000284 -0.000000377 34 1 -0.000000304 0.000000165 0.000000019 35 1 -0.000000560 0.000000167 0.000000375 36 1 -0.000000094 0.000000061 0.000000052 37 1 0.000000413 -0.000000159 -0.000000135 38 1 0.000000537 -0.000000292 -0.000000025 39 1 0.000000720 -0.000000455 0.000000077 40 1 0.000000435 -0.000000361 0.000000288 41 1 0.000000267 -0.000000220 0.000000181 42 1 -0.000000227 0.000000203 -0.000000183 43 1 -0.000000089 0.000000181 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000021 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= 5.00D-12 DEPred=-7.74D-12 R=-6.46D-01 Trust test=-6.46D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.53683487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44160 0.55840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 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0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 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0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.504710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322857 7.730770 2 9 0 -0.341230 7.440008 1.383432 3 9 0 2.915615 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016328 5 1 0 1.734689 5.741369 4.992849 6 7 0 5.232850 6.059829 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180747 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395559 7.545140 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418081 3.178644 17 6 0 0.434391 8.130200 2.248611 18 6 0 0.408383 9.530896 2.237433 19 6 0 1.238077 10.186549 3.120791 20 6 0 2.025770 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078973 6.425111 12.174339 27 6 0 0.735730 6.900970 13.432913 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760056 9.173037 12.568964 30 6 0 1.102847 8.687301 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872767 0.493100 33 1 0 4.800227 5.041091 3.478766 34 1 0 1.170415 6.336587 3.133240 35 1 0 -0.299874 10.041785 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602992 9.983522 38 1 0 1.205102 5.356367 12.040291 39 1 0 0.594259 6.212617 14.258579 40 1 0 0.635110 10.238382 12.727928 41 1 0 1.248122 9.369638 10.485586 42 1 0 4.649536 8.594089 4.953661 43 1 0 4.966921 6.935407 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575772 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931178 8.470072 7.353274 7.243705 27 C 6.089553 12.109517 9.480971 8.694654 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372437 8.115913 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968197 8.861054 7.200733 7.077792 39 H 6.775662 12.967306 10.509123 9.480374 9.347535 40 H 7.177183 11.725260 8.239669 9.071439 9.014635 41 H 4.982830 9.439211 5.971163 6.622273 6.600852 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907106 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765749 19 C 5.932626 4.297656 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334412 10.550877 9.484354 3.731347 4.842387 27 C 12.654084 11.772823 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216904 10.946396 10.140500 4.228176 3.520372 30 C 10.846862 9.624841 8.788622 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348815 7.729696 38 H 11.179927 10.610666 9.459435 4.089912 5.640755 39 H 13.449846 12.676767 11.608867 5.838483 3.496053 40 H 12.714395 11.289559 10.589817 4.864373 3.502419 41 H 10.255164 8.880065 8.148475 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879310 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035715 8.145389 7.335103 8.309312 27 C 12.818396 11.359405 9.380811 8.594376 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713243 7.960497 8.632861 30 C 10.779409 9.622684 7.370884 6.585091 7.301246 31 C 14.462024 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524373 9.870844 8.192014 7.386673 8.451992 39 H 13.684381 12.143334 10.262606 9.484601 10.438854 40 H 12.512094 11.533161 9.161727 8.448413 8.997727 41 H 10.077009 9.081147 6.733447 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713442 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050942 10.091723 10.432531 9.805124 8.779327 27 C 10.277081 11.255684 11.504888 10.834540 9.862496 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378017 10.343707 9.514393 8.658689 30 C 8.234575 9.107466 9.142510 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098346 10.206133 10.684451 10.143433 9.078610 39 H 11.160910 12.163141 12.472108 11.843013 10.861084 40 H 9.972172 10.691155 10.516769 9.626180 8.858102 41 H 7.563339 8.369356 8.292358 7.409970 6.523689 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490059 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240430 4.874213 2.723820 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813039 14.034329 13.027060 11.697845 33 H 9.559091 10.911660 11.471527 10.771613 9.400149 34 H 9.041994 10.324279 10.700811 9.861375 8.512461 35 H 11.271552 12.297740 12.209851 11.065954 9.919751 36 H 6.274999 7.346105 7.333727 6.231868 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342156 9.491167 9.599411 8.570652 7.283327 43 H 7.720246 8.969586 9.325621 8.504986 7.178294 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564333 9.291073 8.960893 11.552675 39 H 2.677953 14.697654 11.630434 11.140938 13.266518 40 H 2.681273 13.366636 11.397676 10.371528 11.180625 41 H 4.606705 10.950700 8.969353 7.953768 9.056023 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518644 10.425842 8.902726 43 H 3.318123 6.060723 7.688002 9.794575 9.031575 41 42 43 41 H 0.000000 42 H 6.540129 0.000000 43 H 6.661177 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282548658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2699 594. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000171 -0.000000038 -0.000000151 2 9 -0.000000486 0.000000211 0.000000238 3 9 -0.000000325 0.000000117 0.000000045 4 8 -0.000000115 0.000000107 -0.000000140 5 1 -0.000000093 0.000000094 -0.000000059 6 7 -0.000000424 0.000000392 -0.000000362 7 7 -0.000000423 0.000000349 -0.000000226 8 7 -0.000000299 0.000000277 -0.000000272 9 7 0.000000173 -0.000000127 0.000000001 10 7 0.000000770 -0.000000576 0.000000285 11 6 -0.000000496 0.000000428 -0.000000290 12 6 -0.000000306 0.000000324 -0.000000327 13 6 -0.000000169 0.000000197 -0.000000210 14 6 -0.000000157 0.000000100 -0.000000041 15 6 -0.000000274 0.000000171 0.000000046 16 6 -0.000000369 0.000000154 0.000000040 17 6 -0.000000460 0.000000137 0.000000181 18 6 -0.000000509 0.000000159 0.000000255 19 6 -0.000000423 0.000000181 0.000000257 20 6 -0.000000307 0.000000197 0.000000136 21 6 -0.000000063 0.000000041 0.000000014 22 6 0.000000087 -0.000000018 -0.000000030 23 6 0.000000310 -0.000000158 -0.000000082 24 6 0.000000292 -0.000000130 0.000000010 25 6 0.000000396 -0.000000246 0.000000062 26 6 0.000000528 -0.000000325 0.000000061 27 6 0.000000626 -0.000000379 0.000000107 28 6 0.000000594 -0.000000423 0.000000169 29 6 0.000000449 -0.000000376 0.000000223 30 6 0.000000350 -0.000000262 0.000000171 31 6 0.000000694 -0.000000512 0.000000228 32 1 -0.000000599 0.000000474 -0.000000291 33 1 -0.000000214 0.000000290 -0.000000381 34 1 -0.000000295 0.000000161 0.000000027 35 1 -0.000000595 0.000000196 0.000000347 36 1 -0.000000080 0.000000019 0.000000032 37 1 0.000000396 -0.000000211 -0.000000091 38 1 0.000000566 -0.000000324 -0.000000034 39 1 0.000000735 -0.000000453 0.000000066 40 1 0.000000425 -0.000000382 0.000000278 41 1 0.000000253 -0.000000233 0.000000179 42 1 -0.000000221 0.000000205 -0.000000175 43 1 -0.000000109 0.000000189 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 0.000000012 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= -5.91D-12 DEPred=-8.50D-12 R= 6.95D-01 Trust test= 6.95D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.03734410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00004 0.07005 D82 -3.07188 0.00000 0.00000 0.00004 0.00004 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.683505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322857 7.730768 2 9 0 -0.341228 7.440029 1.383429 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734677 5.741375 4.992847 6 7 0 5.232844 6.059818 1.634854 7 7 0 4.966881 8.136985 2.516461 8 7 0 4.760960 7.180737 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068938 9.176324 15.990335 11 6 0 5.244872 7.411617 1.444664 12 6 0 4.921523 5.954213 2.915366 13 6 0 4.395558 7.545131 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418091 3.178642 17 6 0 0.434396 8.130216 2.248609 18 6 0 0.408396 9.530912 2.237431 19 6 0 1.238093 10.186559 3.120791 20 6 0 2.025781 9.511054 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079018 6.425114 12.174349 27 6 0 0.735774 6.900972 13.432924 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760011 9.173032 12.568954 30 6 0 1.102803 8.687297 11.314403 31 6 0 0.218821 8.776014 14.936417 32 1 0 5.470381 7.872756 0.493103 33 1 0 4.800214 5.041081 3.478766 34 1 0 1.170409 6.336597 3.133238 35 1 0 -0.299856 10.041805 1.588198 36 1 0 2.529010 8.913009 6.599092 37 1 0 1.589665 4.602993 9.983520 38 1 0 1.205186 5.356374 12.040310 39 1 0 0.594339 6.212622 14.258598 40 1 0 0.635031 10.238375 12.727911 41 1 0 1.248045 9.369632 10.485569 42 1 0 4.649541 8.594079 4.953664 43 1 0 4.966916 6.935394 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235571 4.859496 7 N 6.549108 5.472251 3.696689 4.043655 4.724255 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615455 11.772741 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112433 4.933777 4.880473 25 C 4.013218 9.846908 7.108284 6.396277 6.319814 26 C 4.708112 10.931199 8.470070 7.353274 7.243712 27 C 6.089552 12.109535 9.480970 8.694655 8.577725 28 C 6.799367 12.318278 9.330441 9.185359 9.085955 29 C 6.343519 11.372423 8.115918 8.444486 8.373987 30 C 5.031517 10.112623 6.916205 7.057577 7.002842 31 C 8.226834 13.630187 10.573418 10.612740 10.506257 32 H 8.350511 5.895315 5.523904 5.657920 6.224626 33 H 5.003927 6.048125 5.638171 2.759277 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968232 8.861049 7.200733 7.077805 39 H 6.775662 12.967335 10.509121 9.480374 9.347544 40 H 7.177182 11.725234 8.239677 9.071438 9.014624 41 H 4.982830 9.439180 5.971170 6.622272 6.600838 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596371 5.630290 12.992334 17 C 5.261972 4.540398 4.593924 6.680200 13.790675 18 C 5.973851 4.775006 5.096956 6.927521 13.765753 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842387 27 C 12.654076 11.772814 10.752127 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624849 8.788631 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677018 6.109494 7.846723 14.429967 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729693 38 H 11.179910 10.610648 9.459415 4.089910 5.640755 39 H 13.449833 12.676754 11.608852 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255177 8.880082 8.148493 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548016 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552214 10.035704 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504705 28 C 13.087448 11.803321 9.640252 8.875935 9.654964 29 C 12.122969 10.994124 8.713253 7.960499 8.632858 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524356 9.870824 8.191992 7.386669 8.452001 39 H 13.684368 12.143320 10.262590 9.484599 10.438862 40 H 12.512108 11.533174 9.161743 8.448417 8.997721 41 H 10.077024 9.081163 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514918 4.320933 23 C 6.514690 7.713446 8.313157 7.841736 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174700 8.480115 7.460699 26 C 9.050954 10.091740 10.432547 9.805136 8.779333 27 C 10.277092 11.255699 11.504904 10.834551 9.862502 28 C 10.513570 11.392127 11.470917 10.709936 9.815247 29 C 9.562299 10.378006 10.343698 9.514389 8.658688 30 C 8.234566 9.107454 9.142500 8.330748 7.408468 31 C 11.875218 12.706061 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098367 10.206161 10.684478 10.143451 9.078618 39 H 11.160927 12.163165 12.472132 11.843029 10.861092 40 H 9.972157 10.691135 10.516750 9.626169 8.858098 41 H 7.563319 8.369330 8.292334 7.409954 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250960 8.699097 34 H 3.901881 4.645474 6.324650 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563091 13.813031 14.034329 13.027068 11.697852 33 H 9.559080 10.911651 11.471526 10.771619 9.400157 34 H 9.042006 10.324290 10.700812 9.861366 8.512451 35 H 11.271572 12.297759 12.209856 11.065943 9.919738 36 H 6.274997 7.346104 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599411 8.570664 7.283340 43 H 7.720227 8.969570 9.325620 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869527 0.000000 35 H 13.418129 6.260962 7.388654 4.275206 0.000000 36 H 8.652556 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761939 7.267143 7.078667 10.180000 38 H 4.588496 12.564317 9.291053 8.960914 11.552708 39 H 2.677953 14.697642 11.630420 11.140954 13.266546 40 H 2.681273 13.366649 11.397688 10.371512 11.180602 41 H 4.606705 10.950714 8.969368 7.953748 9.055994 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518619 10.425823 8.902748 43 H 3.318124 6.060720 7.687969 9.794551 9.031598 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282348549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2869 1383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2363 1478. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000152 -0.000000058 -0.000000103 2 9 -0.000000508 0.000000186 0.000000208 3 9 -0.000000251 0.000000167 0.000000095 4 8 -0.000000077 0.000000132 -0.000000130 5 1 -0.000000122 0.000000081 -0.000000059 6 7 -0.000000374 0.000000416 -0.000000361 7 7 -0.000000419 0.000000354 -0.000000244 8 7 -0.000000267 0.000000293 -0.000000267 9 7 0.000000163 -0.000000104 0.000000039 10 7 0.000000773 -0.000000574 0.000000287 11 6 -0.000000528 0.000000410 -0.000000287 12 6 -0.000000348 0.000000311 -0.000000351 13 6 -0.000000221 0.000000186 -0.000000194 14 6 -0.000000158 0.000000186 -0.000000159 15 6 -0.000000264 0.000000042 0.000000073 16 6 -0.000000296 0.000000174 0.000000105 17 6 -0.000000438 0.000000281 0.000000205 18 6 -0.000000488 0.000000197 0.000000296 19 6 -0.000000534 0.000000123 0.000000126 20 6 -0.000000382 0.000000131 0.000000114 21 6 -0.000000042 0.000000040 -0.000000065 22 6 0.000000068 -0.000000045 0.000000021 23 6 0.000000315 -0.000000150 -0.000000072 24 6 0.000000293 -0.000000200 0.000000027 25 6 0.000000388 -0.000000266 0.000000058 26 6 0.000000535 -0.000000333 0.000000007 27 6 0.000000618 -0.000000443 0.000000089 28 6 0.000000588 -0.000000427 0.000000189 29 6 0.000000469 -0.000000327 0.000000200 30 6 0.000000378 -0.000000296 0.000000130 31 6 0.000000675 -0.000000487 0.000000292 32 1 -0.000000599 0.000000469 -0.000000282 33 1 -0.000000214 0.000000282 -0.000000374 34 1 -0.000000301 0.000000165 0.000000022 35 1 -0.000000557 0.000000163 0.000000382 36 1 -0.000000088 0.000000048 0.000000047 37 1 0.000000409 -0.000000172 -0.000000123 38 1 0.000000543 -0.000000300 -0.000000028 39 1 0.000000720 -0.000000459 0.000000079 40 1 0.000000434 -0.000000358 0.000000288 41 1 0.000000266 -0.000000223 0.000000180 42 1 -0.000000221 0.000000201 -0.000000179 43 1 -0.000000089 0.000000181 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000019 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= 6.82D-12 DEPred=-2.68D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.87027814D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 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3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00007 -0.00007 -3.08222 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05907 D81 0.07005 -0.00000 0.00000 -0.00007 -0.00007 0.06998 D82 -3.07184 -0.00000 0.00000 -0.00007 -0.00007 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.272922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177186 5.322857 7.730771 2 9 0 -0.341230 7.439993 1.383433 3 9 0 2.915603 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232855 6.059836 1.634853 7 7 0 4.966875 8.137003 2.516457 8 7 0 4.760963 7.180754 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244870 7.411636 1.444662 12 6 0 4.921536 5.954231 2.915366 13 6 0 4.395559 7.545147 4.819533 14 6 0 2.882910 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178644 17 6 0 0.434388 8.130189 2.248611 18 6 0 0.408373 9.530885 2.237432 19 6 0 1.238064 10.186542 3.120790 20 6 0 2.025761 9.511046 4.009956 21 6 0 2.528754 7.836985 6.469165 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078940 6.425108 12.174331 27 6 0 0.735697 6.900968 13.432906 28 6 0 0.573060 8.281290 13.638889 29 6 0 0.760090 9.173040 12.568971 30 6 0 1.102880 8.687303 11.314420 31 6 0 0.218824 8.776018 14.936416 32 1 0 5.470375 7.872775 0.493099 33 1 0 4.800235 5.041098 3.478768 34 1 0 1.170421 6.336579 3.133241 35 1 0 -0.299886 10.041769 1.588200 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205040 5.356362 12.040278 39 1 0 0.594199 6.212613 14.258565 40 1 0 0.635170 10.238387 12.727941 41 1 0 1.248180 9.369642 10.485600 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966924 6.935418 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696691 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386943 14.712260 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051496 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108282 6.396277 6.319814 26 C 4.708113 10.931165 8.470073 7.353274 7.243700 27 C 6.089553 12.109505 9.480972 8.694654 8.577716 28 C 6.799368 12.318276 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115910 8.444487 8.373999 30 C 5.031517 10.112652 6.916198 7.057578 7.002855 31 C 8.226835 13.630186 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523905 5.657920 6.224625 33 H 5.003929 6.048122 5.638171 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725528 5.255364 5.120913 38 H 4.417922 10.968173 8.861058 7.200733 7.077782 39 H 6.775663 12.967287 10.509125 9.480374 9.347528 40 H 7.177183 11.725282 8.239664 9.071439 9.014643 41 H 4.982831 9.439238 5.971157 6.622274 6.600862 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361111 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630289 12.992333 17 C 5.261971 4.540399 4.593924 6.680198 13.790674 18 C 5.973852 4.775008 5.096957 6.927518 13.765749 19 C 5.932627 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166728 21 C 5.817301 4.653853 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550884 9.484362 3.731348 4.842388 27 C 12.654089 11.772829 10.752143 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946390 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840127 4.845253 31 C 14.472378 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846720 14.429962 36 H 6.332068 4.818020 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179939 10.610680 9.459450 4.089914 5.640755 39 H 13.449854 12.676777 11.608877 5.838484 3.496053 40 H 12.714385 11.289548 10.589806 4.864372 3.502419 41 H 10.255153 8.880052 8.148461 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552230 10.035722 8.145398 7.335105 8.309308 27 C 12.818401 11.359410 9.380818 8.594377 9.504696 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122956 10.994110 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585090 7.301249 31 C 14.462023 13.213010 11.014149 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524385 9.870857 8.192030 7.386676 8.451985 39 H 13.684390 12.143343 10.262618 9.484603 10.438848 40 H 12.512084 11.533151 9.161713 8.448411 8.997732 41 H 10.076997 9.081135 6.733431 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543451 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841732 6.714586 24 C 6.613580 7.707739 8.078409 7.443877 6.350732 25 C 7.919943 8.925709 9.174695 8.480110 7.460696 26 C 9.050934 10.091712 10.432520 9.805117 8.779323 27 C 10.277074 11.255674 11.504878 10.834533 9.862493 28 C 10.513569 11.392124 11.470913 10.709931 9.815244 29 C 9.562314 10.378027 10.343716 9.514398 8.658691 30 C 8.234584 9.107477 9.142520 8.330760 7.408472 31 C 11.875217 12.706059 12.722812 11.943092 11.099226 32 H 5.078572 5.339405 5.604988 5.492789 5.188215 33 H 4.337882 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743557 38 H 9.098332 10.206113 10.684433 10.143421 9.078604 39 H 11.160899 12.163126 12.472093 11.843003 10.861079 40 H 9.972185 10.691172 10.516786 9.626190 8.858106 41 H 7.563355 8.369377 8.292379 7.409983 6.523695 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250963 8.699099 34 H 3.901882 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813044 14.034329 13.027055 11.697839 33 H 9.559097 10.911666 11.471527 10.771607 9.400143 34 H 9.041987 10.324273 10.700813 9.861384 8.512471 35 H 11.271539 12.297729 12.209850 11.065965 9.919763 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342167 9.491175 9.599411 8.570642 7.283317 43 H 7.720259 8.969596 9.325621 8.504975 7.178281 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418124 6.260965 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564345 9.291086 8.960878 11.552653 39 H 2.677953 14.697663 11.630444 11.140927 13.266499 40 H 2.681273 13.366626 11.397666 10.371542 11.180646 41 H 4.606705 10.950690 8.969341 7.953785 9.056047 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805171 4.304103 4.962841 2.481652 42 H 2.702925 7.112742 8.518663 10.425856 8.902710 43 H 3.318123 6.060723 7.688026 9.794592 9.031556 41 42 43 41 H 0.000000 42 H 6.540109 0.000000 43 H 6.661154 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282525927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000059 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2869 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2513 1769. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 -0.000000036 -0.000000129 2 9 -0.000000497 0.000000205 0.000000233 3 9 -0.000000350 0.000000116 0.000000044 4 8 -0.000000148 0.000000117 -0.000000150 5 1 -0.000000082 0.000000088 -0.000000059 6 7 -0.000000514 0.000000396 -0.000000366 7 7 -0.000000428 0.000000346 -0.000000213 8 7 -0.000000361 0.000000276 -0.000000234 9 7 0.000000159 -0.000000124 0.000000059 10 7 0.000000766 -0.000000575 0.000000291 11 6 -0.000000434 0.000000402 -0.000000299 12 6 -0.000000210 0.000000332 -0.000000340 13 6 -0.000000161 0.000000221 -0.000000222 14 6 -0.000000129 0.000000023 0.000000001 15 6 -0.000000301 0.000000285 0.000000015 16 6 -0.000000386 0.000000135 0.000000060 17 6 -0.000000465 0.000000045 0.000000157 18 6 -0.000000524 0.000000176 0.000000226 19 6 -0.000000336 0.000000219 0.000000357 20 6 -0.000000299 0.000000173 0.000000102 21 6 -0.000000058 0.000000041 0.000000022 22 6 0.000000093 -0.000000032 -0.000000077 23 6 0.000000294 -0.000000121 -0.000000061 24 6 0.000000287 -0.000000169 -0.000000027 25 6 0.000000409 -0.000000264 0.000000080 26 6 0.000000526 -0.000000306 0.000000046 27 6 0.000000646 -0.000000402 0.000000084 28 6 0.000000595 -0.000000420 0.000000165 29 6 0.000000445 -0.000000374 0.000000196 30 6 0.000000343 -0.000000276 0.000000178 31 6 0.000000692 -0.000000508 0.000000232 32 1 -0.000000602 0.000000481 -0.000000293 33 1 -0.000000213 0.000000295 -0.000000382 34 1 -0.000000290 0.000000157 0.000000028 35 1 -0.000000625 0.000000218 0.000000323 36 1 -0.000000070 0.000000024 0.000000026 37 1 0.000000393 -0.000000184 -0.000000103 38 1 0.000000579 -0.000000317 -0.000000032 39 1 0.000000737 -0.000000451 0.000000069 40 1 0.000000419 -0.000000379 0.000000280 41 1 0.000000245 -0.000000231 0.000000181 42 1 -0.000000213 0.000000212 -0.000000166 43 1 -0.000000115 0.000000187 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000308 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 0.000000024 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= -2.73D-12 DEPred=-8.27D-12 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.07479170D-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: 0.42158 0.57842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 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-0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.035855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322857 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915618 10.185427 4.810312 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059825 1.634853 7 7 0 4.966878 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244871 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130204 2.248610 18 6 0 0.408386 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078985 6.425111 12.174341 27 6 0 0.735742 6.900970 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760044 9.173035 12.568961 30 6 0 1.102836 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872764 0.493101 33 1 0 4.800223 5.041088 3.478767 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299869 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205124 5.356369 12.040296 39 1 0 0.594280 6.212618 14.258584 40 1 0 0.635090 10.238380 12.727924 41 1 0 1.248102 9.369636 10.485582 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698569 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470072 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694654 8.577721 28 C 6.799367 12.318276 9.330440 9.185359 9.085956 29 C 6.343519 11.372434 8.115915 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255364 5.120913 38 H 4.417921 10.968207 8.861053 7.200733 7.077795 39 H 6.775662 12.967314 10.509122 9.480374 9.347538 40 H 7.177183 11.725254 8.239671 9.071439 9.014632 41 H 4.982830 9.439204 5.971165 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775007 5.096957 6.927520 13.765751 19 C 5.932626 4.297656 4.643828 6.191729 12.975131 20 C 5.276117 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381713 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842388 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946399 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348815 7.729696 38 H 11.179922 10.610661 9.459430 4.089911 5.640755 39 H 13.449842 12.676764 11.608863 5.838483 3.496053 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930062 6.572364 5.720983 6.872480 38 H 11.524368 9.870838 8.192008 7.386672 8.451994 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533164 9.161731 8.448414 8.997726 41 H 10.077013 9.081151 6.733452 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091728 10.432535 9.805127 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815246 29 C 9.562305 10.378015 10.343705 9.514392 8.658689 30 C 8.234573 9.107464 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722814 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098352 10.206140 10.684459 10.143438 9.078612 39 H 11.160915 12.163148 12.472115 11.843018 10.861086 40 H 9.972168 10.691150 10.516765 9.626177 8.858102 41 H 7.563334 8.369350 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324648 6.650969 8.023771 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559087 10.911657 11.471526 10.771614 9.400151 34 H 9.041998 10.324282 10.700812 9.861373 8.512459 35 H 11.271557 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491164 9.599411 8.570655 7.283330 43 H 7.720241 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418127 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078666 10.179997 38 H 4.588495 12.564329 9.291067 8.960899 11.552684 39 H 2.677953 14.697651 11.630430 11.140942 13.266526 40 H 2.681273 13.366639 11.397679 10.371524 11.180620 41 H 4.606705 10.950704 8.969356 7.953763 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518638 10.425837 8.902732 43 H 3.318123 6.060721 7.687993 9.794569 9.031580 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282364629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3354 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2950 852. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000168 -0.000000053 -0.000000131 2 9 -0.000000498 0.000000197 0.000000227 3 9 -0.000000227 0.000000197 0.000000127 4 8 -0.000000102 0.000000148 -0.000000135 5 1 -0.000000114 0.000000073 -0.000000059 6 7 -0.000000419 0.000000410 -0.000000380 7 7 -0.000000428 0.000000326 -0.000000229 8 7 -0.000000296 0.000000310 -0.000000262 9 7 0.000000168 -0.000000071 0.000000015 10 7 0.000000772 -0.000000574 0.000000288 11 6 -0.000000494 0.000000417 -0.000000284 12 6 -0.000000302 0.000000324 -0.000000334 13 6 -0.000000219 0.000000195 -0.000000205 14 6 -0.000000143 0.000000165 -0.000000117 15 6 -0.000000294 0.000000063 0.000000036 16 6 -0.000000314 0.000000187 0.000000104 17 6 -0.000000414 0.000000284 0.000000213 18 6 -0.000000486 0.000000193 0.000000300 19 6 -0.000000533 0.000000081 0.000000126 20 6 -0.000000415 0.000000102 0.000000067 21 6 -0.000000037 0.000000029 -0.000000062 22 6 0.000000077 -0.000000038 -0.000000017 23 6 0.000000310 -0.000000173 -0.000000066 24 6 0.000000289 -0.000000192 0.000000020 25 6 0.000000391 -0.000000263 0.000000081 26 6 0.000000523 -0.000000330 0.000000041 27 6 0.000000619 -0.000000409 0.000000094 28 6 0.000000585 -0.000000425 0.000000200 29 6 0.000000460 -0.000000348 0.000000224 30 6 0.000000369 -0.000000272 0.000000144 31 6 0.000000688 -0.000000505 0.000000242 32 1 -0.000000600 0.000000472 -0.000000286 33 1 -0.000000214 0.000000280 -0.000000374 34 1 -0.000000297 0.000000172 0.000000024 35 1 -0.000000553 0.000000162 0.000000389 36 1 -0.000000083 0.000000039 0.000000046 37 1 0.000000398 -0.000000196 -0.000000101 38 1 0.000000552 -0.000000317 -0.000000034 39 1 0.000000721 -0.000000456 0.000000071 40 1 0.000000434 -0.000000364 0.000000284 41 1 0.000000265 -0.000000221 0.000000174 42 1 -0.000000215 0.000000197 -0.000000174 43 1 -0.000000093 0.000000181 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000019 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= -5.46D-12 DEPred=-1.04D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.05662079D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65268 0.34732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 0.00000 -0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 -0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 -0.00000 0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 -0.00000 0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 0.00000 2.12081 A12 1.92818 -0.00000 -0.00000 0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97282 0.00000 -0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 -0.00000 0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 -0.00000 -0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 -0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.178846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322856 7.730770 2 9 0 -0.341230 7.440007 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992849 6 7 0 5.232851 6.059830 1.634852 7 7 0 4.966877 8.136996 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411629 1.444662 12 6 0 4.921532 5.954224 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434391 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481119 9.373388 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078969 6.425110 12.174338 27 6 0 0.735725 6.900970 13.432912 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760060 9.173037 12.568965 30 6 0 1.102851 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872768 0.493100 33 1 0 4.800228 5.041092 3.478766 34 1 0 1.170416 6.336586 3.133240 35 1 0 -0.299875 10.041783 1.588201 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589681 4.602991 9.983522 38 1 0 1.205094 5.356366 12.040290 39 1 0 0.594250 6.212617 14.258577 40 1 0 0.635118 10.238383 12.727930 41 1 0 1.248130 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966922 6.935409 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396278 6.319814 26 C 4.708112 10.931176 8.470072 7.353274 7.243704 27 C 6.089553 12.109514 9.480971 8.694655 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968193 8.861055 7.200733 7.077790 39 H 6.775663 12.967303 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239669 9.071439 9.014636 41 H 4.982830 9.439214 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083216 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484355 3.731347 4.842388 27 C 12.654085 11.772824 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216903 10.946396 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179929 10.610668 9.459437 4.089912 5.640755 39 H 13.449847 12.676769 11.608869 5.838483 3.496053 40 H 12.714394 11.289558 10.589816 4.864373 3.502419 41 H 10.255162 8.880063 8.148473 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552224 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380812 8.594377 9.504699 28 C 13.087448 11.803322 9.640253 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960497 8.632861 30 C 10.779408 9.622684 7.370884 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524375 9.870846 8.192016 7.386674 8.451991 39 H 13.684382 12.143335 10.262608 9.484601 10.438853 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077007 9.081146 6.733445 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432529 9.805123 8.779326 27 C 10.277080 11.255682 11.504886 10.834538 9.862496 28 C 10.513568 11.392123 11.470912 10.709932 9.815244 29 C 9.562307 10.378018 10.343707 9.514393 8.658689 30 C 8.234576 9.107467 9.142511 8.330754 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098344 10.206130 10.684448 10.143431 9.078609 39 H 11.160908 12.163139 12.472106 11.843011 10.861083 40 H 9.972173 10.691157 10.516771 9.626180 8.858103 41 H 7.563340 8.369358 8.292360 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808249 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697844 33 H 9.559092 10.911661 11.471527 10.771612 9.400149 34 H 9.041993 10.324278 10.700811 9.861376 8.512462 35 H 11.271549 12.297738 12.209850 11.065955 9.919752 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491168 9.599412 8.570651 7.283326 43 H 7.720248 8.969588 9.325621 8.504985 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564335 9.291075 8.960890 11.552672 39 H 2.677953 14.697655 11.630436 11.140936 13.266515 40 H 2.681273 13.366634 11.397675 10.371529 11.180627 41 H 4.606705 10.950699 8.969352 7.953770 9.056025 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518647 10.425844 8.902725 43 H 3.318123 6.060723 7.688006 9.794578 9.031573 41 42 43 41 H 0.000000 42 H 6.540127 0.000000 43 H 6.661174 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282517843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000166 -0.000000029 -0.000000133 2 9 -0.000000512 0.000000187 0.000000208 3 9 -0.000000340 0.000000104 0.000000033 4 8 -0.000000122 0.000000110 -0.000000136 5 1 -0.000000087 0.000000093 -0.000000060 6 7 -0.000000421 0.000000395 -0.000000356 7 7 -0.000000428 0.000000348 -0.000000219 8 7 -0.000000295 0.000000277 -0.000000271 9 7 0.000000171 -0.000000127 0.000000020 10 7 0.000000768 -0.000000572 0.000000295 11 6 -0.000000495 0.000000418 -0.000000295 12 6 -0.000000309 0.000000326 -0.000000333 13 6 -0.000000171 0.000000210 -0.000000203 14 6 -0.000000170 0.000000103 -0.000000045 15 6 -0.000000274 0.000000205 0.000000040 16 6 -0.000000336 0.000000144 0.000000081 17 6 -0.000000466 0.000000115 0.000000180 18 6 -0.000000521 0.000000182 0.000000236 19 6 -0.000000387 0.000000217 0.000000298 20 6 -0.000000296 0.000000165 0.000000144 21 6 -0.000000060 0.000000042 0.000000015 22 6 0.000000091 -0.000000027 -0.000000050 23 6 0.000000312 -0.000000148 -0.000000080 24 6 0.000000290 -0.000000152 0.000000009 25 6 0.000000395 -0.000000249 0.000000062 26 6 0.000000527 -0.000000325 0.000000052 27 6 0.000000623 -0.000000375 0.000000104 28 6 0.000000590 -0.000000416 0.000000179 29 6 0.000000452 -0.000000380 0.000000230 30 6 0.000000354 -0.000000268 0.000000172 31 6 0.000000701 -0.000000524 0.000000198 32 1 -0.000000599 0.000000475 -0.000000291 33 1 -0.000000213 0.000000295 -0.000000384 34 1 -0.000000297 0.000000159 0.000000022 35 1 -0.000000607 0.000000204 0.000000334 36 1 -0.000000079 0.000000011 0.000000031 37 1 0.000000398 -0.000000193 -0.000000101 38 1 0.000000565 -0.000000316 -0.000000033 39 1 0.000000734 -0.000000453 0.000000063 40 1 0.000000426 -0.000000384 0.000000276 41 1 0.000000253 -0.000000233 0.000000181 42 1 -0.000000224 0.000000197 -0.000000176 43 1 -0.000000107 0.000000189 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000014 Search for a local minimum. Step number 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= 1.82D-11 DEPred=-2.18D-12 R=-8.35D+00 Trust test=-8.35D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.66941327D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 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0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 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0.00003 0.00003 0.07004 D82 -3.07188 0.00000 0.00000 0.00003 0.00003 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.492125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177171 5.322857 7.730768 2 9 0 -0.341229 7.440021 1.383430 3 9 0 2.915624 10.185426 4.810313 4 8 0 2.685854 5.923681 5.016326 5 1 0 1.734681 5.741373 4.992848 6 7 0 5.232847 6.059822 1.634853 7 7 0 4.966880 8.136989 2.516460 8 7 0 4.760961 7.180740 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068938 9.176325 15.990335 11 6 0 5.244871 7.411621 1.444664 12 6 0 4.921526 5.954217 2.915366 13 6 0 4.395559 7.545134 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089764 16 6 0 1.184001 7.418088 3.178643 17 6 0 0.434394 8.130210 2.248610 18 6 0 0.408391 9.530906 2.237432 19 6 0 1.238087 10.186556 3.120791 20 6 0 2.025777 9.511052 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373386 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079002 6.425113 12.174345 27 6 0 0.735758 6.900971 13.432920 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760027 9.173034 12.568958 30 6 0 1.102819 8.687299 11.314406 31 6 0 0.218822 8.776015 14.936416 32 1 0 5.470380 7.872760 0.493102 33 1 0 4.800219 5.041084 3.478766 34 1 0 1.170411 6.336594 3.133239 35 1 0 -0.299862 10.041797 1.588199 36 1 0 2.529008 8.913009 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205156 5.356371 12.040303 39 1 0 0.594310 6.212620 14.258591 40 1 0 0.635060 10.238378 12.727917 41 1 0 1.248073 9.369634 10.485575 42 1 0 4.649539 8.594082 4.953663 43 1 0 4.966917 6.935399 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235572 4.859495 7 N 6.549109 5.472252 3.696689 4.043655 4.724255 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712259 11.615454 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931191 8.470071 7.353274 7.243709 27 C 6.089552 12.109529 9.480971 8.694654 8.577723 28 C 6.799367 12.318277 9.330440 9.185359 9.085955 29 C 6.343519 11.372428 8.115916 8.444486 8.373989 30 C 5.031517 10.112629 6.916204 7.057577 7.002845 31 C 8.226834 13.630186 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003928 6.048125 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968220 8.861051 7.200733 7.077800 39 H 6.775662 12.967325 10.509122 9.480374 9.347541 40 H 7.177182 11.725243 8.239674 9.071438 9.014628 41 H 4.982830 9.439191 5.971168 6.622273 6.600843 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191729 12.975132 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334406 10.550870 9.484347 3.731346 4.842387 27 C 12.654079 11.772817 10.752130 4.874925 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216908 10.946402 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788628 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846722 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348815 7.729694 38 H 11.179916 10.610655 9.459422 4.089910 5.640755 39 H 13.449837 12.676758 11.608858 5.838482 3.496052 40 H 12.714403 11.289569 10.589827 4.864374 3.502419 41 H 10.255172 8.880076 8.148486 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552217 10.035708 8.145381 7.335102 8.309316 27 C 12.818391 11.359399 9.380805 8.594375 9.504703 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122966 10.994121 8.713249 7.960498 8.632859 30 C 10.779414 9.622689 7.370891 6.585092 7.301243 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524362 9.870831 8.192000 7.386670 8.451998 39 H 13.684373 12.143325 10.262596 9.484600 10.438859 40 H 12.512103 11.533169 9.161737 8.448415 8.997723 41 H 10.077018 9.081157 6.733460 5.967474 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050950 10.091734 10.432541 9.805131 8.779330 27 C 10.277088 11.255694 11.504898 10.834547 9.862500 28 C 10.513569 11.392126 11.470916 10.709935 9.815246 29 C 9.562301 10.378010 10.343701 9.514390 8.658688 30 C 8.234570 9.107459 9.142504 8.330750 7.408468 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854200 7.743559 38 H 9.098360 10.206151 10.684468 10.143444 9.078615 39 H 11.160920 12.163156 12.472123 11.843023 10.861089 40 H 9.972162 10.691142 10.516757 9.626173 8.858100 41 H 7.563326 8.369339 8.292343 7.409960 6.523685 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563094 13.813034 14.034329 13.027065 11.697850 33 H 9.559084 10.911654 11.471526 10.771617 9.400154 34 H 9.042002 10.324286 10.700812 9.861369 8.512455 35 H 11.271565 12.297753 12.209854 11.065947 9.919743 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342147 9.491159 9.599411 8.570659 7.283335 43 H 7.720234 8.969576 9.325620 8.504994 7.178303 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869527 0.000000 35 H 13.418128 6.260963 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267144 7.078666 10.179998 38 H 4.588495 12.564323 9.291060 8.960906 11.552696 39 H 2.677953 14.697646 11.630425 11.140948 13.266536 40 H 2.681273 13.366644 11.397684 10.371518 11.180611 41 H 4.606705 10.950709 8.969362 7.953755 9.056004 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518628 10.425830 8.902740 43 H 3.318124 6.060721 7.687981 9.794560 9.031589 41 42 43 41 H 0.000000 42 H 6.540146 0.000000 43 H 6.661195 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282470277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000157 -0.000000053 -0.000000111 2 9 -0.000000497 0.000000199 0.000000225 3 9 -0.000000257 0.000000168 0.000000093 4 8 -0.000000084 0.000000127 -0.000000131 5 1 -0.000000118 0.000000081 -0.000000059 6 7 -0.000000387 0.000000409 -0.000000367 7 7 -0.000000421 0.000000340 -0.000000235 8 7 -0.000000279 0.000000295 -0.000000265 9 7 0.000000160 -0.000000095 0.000000037 10 7 0.000000772 -0.000000575 0.000000286 11 6 -0.000000518 0.000000420 -0.000000292 12 6 -0.000000335 0.000000322 -0.000000340 13 6 -0.000000208 0.000000184 -0.000000205 14 6 -0.000000155 0.000000178 -0.000000128 15 6 -0.000000278 0.000000064 0.000000054 16 6 -0.000000316 0.000000184 0.000000087 17 6 -0.000000431 0.000000259 0.000000205 18 6 -0.000000492 0.000000176 0.000000293 19 6 -0.000000520 0.000000127 0.000000140 20 6 -0.000000378 0.000000131 0.000000110 21 6 -0.000000040 0.000000036 -0.000000057 22 6 0.000000077 -0.000000049 -0.000000001 23 6 0.000000313 -0.000000157 -0.000000079 24 6 0.000000292 -0.000000190 0.000000026 25 6 0.000000391 -0.000000264 0.000000063 26 6 0.000000532 -0.000000332 0.000000026 27 6 0.000000621 -0.000000426 0.000000091 28 6 0.000000589 -0.000000429 0.000000190 29 6 0.000000463 -0.000000338 0.000000207 30 6 0.000000370 -0.000000284 0.000000138 31 6 0.000000680 -0.000000493 0.000000277 32 1 -0.000000599 0.000000470 -0.000000285 33 1 -0.000000215 0.000000280 -0.000000373 34 1 -0.000000300 0.000000167 0.000000022 35 1 -0.000000560 0.000000169 0.000000379 36 1 -0.000000086 0.000000044 0.000000044 37 1 0.000000404 -0.000000184 -0.000000113 38 1 0.000000548 -0.000000307 -0.000000030 39 1 0.000000722 -0.000000458 0.000000075 40 1 0.000000433 -0.000000361 0.000000286 41 1 0.000000265 -0.000000223 0.000000177 42 1 -0.000000219 0.000000203 -0.000000177 43 1 -0.000000094 0.000000183 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 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 0.000000015 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 5.00D-12 DEPred=-1.49D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.00541422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 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3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.849613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322857 7.730771 2 9 0 -0.341230 7.439997 1.383433 3 9 0 2.915607 10.185428 4.810311 4 8 0 2.685865 5.923681 5.016329 5 1 0 1.734694 5.741366 4.992850 6 7 0 5.232854 6.059834 1.634853 7 7 0 4.966875 8.137001 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244870 7.411634 1.444662 12 6 0 4.921535 5.954229 2.915365 13 6 0 4.395559 7.545145 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178644 17 6 0 0.434389 8.130192 2.248612 18 6 0 0.408375 9.530888 2.237433 19 6 0 1.238067 10.186544 3.120791 20 6 0 2.025763 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078949 6.425109 12.174333 27 6 0 0.735705 6.900968 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760081 9.173039 12.568969 30 6 0 1.102871 8.687302 11.314418 31 6 0 0.218823 8.776018 14.936416 32 1 0 5.470375 7.872773 0.493099 33 1 0 4.800233 5.041096 3.478767 34 1 0 1.170419 6.336581 3.133241 35 1 0 -0.299883 10.041773 1.588200 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205056 5.356363 12.040281 39 1 0 0.594214 6.212615 14.258569 40 1 0 0.635155 10.238386 12.727938 41 1 0 1.248165 9.369641 10.485596 42 1 0 4.649533 8.594096 4.953660 43 1 0 4.966923 6.935415 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712259 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263152 12 C 5.578371 5.678997 5.051496 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931168 8.470073 7.353274 7.243701 27 C 6.089553 12.109508 9.480971 8.694654 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372446 8.115911 8.444486 8.373997 30 C 5.031517 10.112648 6.916198 7.057577 7.002854 31 C 8.226835 13.630185 10.573414 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048123 5.638171 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968179 8.861057 7.200733 7.077785 39 H 6.775663 12.967292 10.509124 9.480374 9.347530 40 H 7.177183 11.725276 8.239665 9.071439 9.014641 41 H 4.982830 9.439231 5.971159 6.622274 6.600859 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261972 4.540399 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932627 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550882 9.484360 3.731347 4.842388 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216900 10.946392 10.140495 4.228176 3.520372 30 C 10.846858 9.624836 8.788617 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179936 10.610676 9.459446 4.089913 5.640755 39 H 13.449852 12.676774 11.608875 5.838483 3.496053 40 H 12.714388 11.289551 10.589809 4.864372 3.502419 41 H 10.255156 8.880055 8.148465 2.473923 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035720 8.145396 7.335104 8.309309 27 C 12.818400 11.359409 9.380817 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122957 10.994112 8.713237 7.960496 8.632863 30 C 10.779405 9.622679 7.370878 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524382 9.870854 8.192026 7.386676 8.451987 39 H 13.684387 12.143341 10.262615 9.484603 10.438849 40 H 12.512087 11.533154 9.161717 8.448411 8.997731 41 H 10.077000 9.081138 6.733435 5.967469 6.559672 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613580 7.707739 8.078409 7.443878 6.350732 25 C 7.919943 8.925709 9.174695 8.480110 7.460696 26 C 9.050936 10.091715 10.432522 9.805118 8.779324 27 C 10.277076 11.255677 11.504881 10.834534 9.862493 28 C 10.513568 11.392124 11.470912 10.709931 9.815244 29 C 9.562312 10.378024 10.343713 9.514397 8.658690 30 C 8.234582 9.107474 9.142517 8.330758 7.408471 31 C 11.875217 12.706059 12.722811 11.943092 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098336 10.206118 10.684437 10.143424 9.078606 39 H 11.160901 12.163130 12.472097 11.843005 10.861080 40 H 9.972181 10.691167 10.516781 9.626187 8.858105 41 H 7.563351 8.369371 8.292373 7.409979 6.523693 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813042 14.034329 13.027056 11.697841 33 H 9.559096 10.911664 11.471527 10.771609 9.400145 34 H 9.041988 10.324275 10.700812 9.861381 8.512468 35 H 11.271542 12.297731 12.209850 11.065962 9.919759 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342164 9.491173 9.599411 8.570645 7.283319 43 H 7.720256 8.969594 9.325621 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564342 9.291083 8.960882 11.552658 39 H 2.677953 14.697661 11.630442 11.140929 13.266503 40 H 2.681273 13.366628 11.397669 10.371538 11.180640 41 H 4.606705 10.950692 8.969344 7.953780 9.056040 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518658 10.425852 8.902714 43 H 3.318123 6.060723 7.688020 9.794588 9.031561 41 42 43 41 H 0.000000 42 H 6.540114 0.000000 43 H 6.661160 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282586883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2712 2520. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000178 -0.000000036 -0.000000133 2 9 -0.000000499 0.000000201 0.000000227 3 9 -0.000000345 0.000000112 0.000000042 4 8 -0.000000136 0.000000113 -0.000000147 5 1 -0.000000087 0.000000090 -0.000000058 6 7 -0.000000486 0.000000397 -0.000000359 7 7 -0.000000426 0.000000356 -0.000000221 8 7 -0.000000340 0.000000275 -0.000000245 9 7 0.000000165 -0.000000127 0.000000048 10 7 0.000000767 -0.000000574 0.000000291 11 6 -0.000000454 0.000000404 -0.000000294 12 6 -0.000000239 0.000000323 -0.000000345 13 6 -0.000000167 0.000000217 -0.000000216 14 6 -0.000000140 0.000000045 -0.000000019 15 6 -0.000000285 0.000000254 0.000000029 16 6 -0.000000373 0.000000129 0.000000064 17 6 -0.000000473 0.000000077 0.000000159 18 6 -0.000000516 0.000000191 0.000000236 19 6 -0.000000363 0.000000192 0.000000328 20 6 -0.000000299 0.000000190 0.000000113 21 6 -0.000000059 0.000000040 0.000000018 22 6 0.000000086 -0.000000029 -0.000000056 23 6 0.000000298 -0.000000128 -0.000000061 24 6 0.000000288 -0.000000163 -0.000000020 25 6 0.000000405 -0.000000259 0.000000072 26 6 0.000000528 -0.000000313 0.000000041 27 6 0.000000638 -0.000000400 0.000000090 28 6 0.000000593 -0.000000416 0.000000168 29 6 0.000000449 -0.000000372 0.000000202 30 6 0.000000348 -0.000000276 0.000000173 31 6 0.000000691 -0.000000509 0.000000233 32 1 -0.000000601 0.000000479 -0.000000290 33 1 -0.000000213 0.000000295 -0.000000382 34 1 -0.000000292 0.000000155 0.000000027 35 1 -0.000000615 0.000000209 0.000000331 36 1 -0.000000073 0.000000027 0.000000029 37 1 0.000000395 -0.000000187 -0.000000103 38 1 0.000000574 -0.000000317 -0.000000032 39 1 0.000000735 -0.000000453 0.000000070 40 1 0.000000422 -0.000000379 0.000000280 41 1 0.000000248 -0.000000232 0.000000182 42 1 -0.000000216 0.000000211 -0.000000168 43 1 -0.000000111 0.000000186 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 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= 1.41D-11 DEPred=-3.85D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.83865520D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 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0.00007 0.00007 0.07006 D82 -3.07190 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.116722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322856 7.730767 2 9 0 -0.341229 7.440033 1.383430 3 9 0 2.915632 10.185426 4.810314 4 8 0 2.685849 5.923681 5.016325 5 1 0 1.734676 5.741375 4.992847 6 7 0 5.232843 6.059816 1.634853 7 7 0 4.966882 8.136983 2.516461 8 7 0 4.760960 7.180735 3.466588 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176324 15.990335 11 6 0 5.244871 7.411615 1.444664 12 6 0 4.921523 5.954211 2.915366 13 6 0 4.395559 7.545129 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989009 8.115138 4.089764 16 6 0 1.184001 7.418093 3.178642 17 6 0 0.434396 8.130218 2.248610 18 6 0 0.408398 9.530915 2.237432 19 6 0 1.238096 10.186561 3.120792 20 6 0 2.025784 9.511055 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744775 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079026 6.425115 12.174350 27 6 0 0.735782 6.900973 13.432925 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760003 9.173032 12.568952 30 6 0 1.102795 8.687297 11.314401 31 6 0 0.218820 8.776014 14.936416 32 1 0 5.470381 7.872754 0.493103 33 1 0 4.800213 5.041079 3.478766 34 1 0 1.170407 6.336599 3.133238 35 1 0 -0.299854 10.041809 1.588199 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589662 4.602993 9.983519 38 1 0 1.205201 5.356375 12.040313 39 1 0 0.594353 6.212623 14.258601 40 1 0 0.635017 10.238374 12.727908 41 1 0 1.248031 9.369631 10.485566 42 1 0 4.649542 8.594077 4.953664 43 1 0 4.966915 6.935392 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235571 4.859496 7 N 6.549108 5.472252 3.696689 4.043654 4.724255 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251600 10 N 9.386941 14.712258 11.615456 11.772741 11.661760 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.679001 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938092 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479231 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531001 17 C 6.400982 1.351476 4.116156 4.195008 3.863695 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097625 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931201 8.470070 7.353274 7.243713 27 C 6.089552 12.109537 9.480970 8.694655 8.577726 28 C 6.799367 12.318276 9.330441 9.185359 9.085955 29 C 6.343519 11.372419 8.115919 8.444486 8.373985 30 C 5.031516 10.112619 6.916206 7.057577 7.002840 31 C 8.226834 13.630185 10.573418 10.612740 10.506257 32 H 8.350511 5.895315 5.523903 5.657919 6.224626 33 H 5.003928 6.048127 5.638171 2.759277 3.490039 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228957 3.386123 3.642835 37 H 2.436854 9.259518 7.725529 5.255365 5.120913 38 H 4.417920 10.968237 8.861049 7.200733 7.077807 39 H 6.775662 12.967339 10.509121 9.480375 9.347546 40 H 7.177182 11.725227 8.239678 9.071438 9.014622 41 H 4.982830 9.439173 5.971172 6.622272 6.600835 42 H 4.952356 6.243892 2.357835 3.315273 4.078712 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412795 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907106 3.596371 5.630289 12.992333 17 C 5.261973 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775005 5.096956 6.927521 13.765752 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792824 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334401 10.550865 9.484341 3.731346 4.842387 27 C 12.654075 11.772813 10.752126 4.874925 3.516411 28 C 13.066959 11.959722 11.055563 5.079744 2.596641 29 C 12.216912 10.946406 10.140510 4.228178 3.520372 30 C 10.846870 9.624851 8.788633 2.840131 4.845253 31 C 14.472378 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833054 13.225164 35 H 6.816831 5.677018 6.109494 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729693 38 H 11.179907 10.610645 9.459412 4.089909 5.640755 39 H 13.449831 12.676751 11.608850 5.838482 3.496052 40 H 12.714410 11.289577 10.589835 4.864375 3.502419 41 H 10.255180 8.880085 8.148496 2.473928 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017121 43 H 3.995448 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441166 9.063231 7.018711 6.190330 7.090912 26 C 11.552213 10.035703 8.145375 7.335101 8.309319 27 C 12.818387 11.359395 9.380800 8.594375 9.504706 28 C 13.087448 11.803322 9.640252 8.875936 9.654963 29 C 12.122971 10.994125 8.713255 7.960499 8.632857 30 C 10.779418 9.622693 7.370897 6.585093 7.301241 31 C 14.462024 13.213010 11.014151 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539626 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524353 9.870822 8.191988 7.386668 8.452003 39 H 13.684366 12.143318 10.262588 9.484598 10.438863 40 H 12.512110 11.533177 9.161747 8.448417 8.997719 41 H 10.077026 9.081166 6.733472 5.967476 6.559655 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313157 7.841736 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919944 8.925713 9.174699 8.480115 7.460699 26 C 9.050955 10.091742 10.432549 9.805137 8.779333 27 C 10.277093 11.255701 11.504906 10.834552 9.862503 28 C 10.513569 11.392126 11.470916 10.709936 9.815247 29 C 9.562296 10.378003 10.343695 9.514387 8.658687 30 C 8.234564 9.107451 9.142497 8.330746 7.408467 31 C 11.875217 12.706060 12.722815 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098370 10.206165 10.684482 10.143453 9.078619 39 H 11.160929 12.163168 12.472135 11.843031 10.861093 40 H 9.972153 10.691130 10.516746 9.626166 8.858097 41 H 7.563315 8.369324 8.292328 7.409951 6.523680 42 H 4.067385 5.029905 5.122782 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250961 8.699097 34 H 3.901881 4.645473 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723821 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563089 13.813030 14.034329 13.027069 11.697854 33 H 9.559078 10.911650 11.471526 10.771621 9.400158 34 H 9.042008 10.324291 10.700811 9.861363 8.512448 35 H 11.271574 12.297761 12.209855 11.065939 9.919734 36 H 6.274996 7.346103 7.333729 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491153 9.599412 8.570666 7.283342 43 H 7.720225 8.969568 9.325620 8.505002 7.178311 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869529 0.000000 35 H 13.418128 6.260962 7.388655 4.275206 0.000000 36 H 8.652556 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267144 7.078666 10.179999 38 H 4.588496 12.564314 9.291050 8.960917 11.552712 39 H 2.677953 14.697640 11.630418 11.140956 13.266550 40 H 2.681273 13.366651 11.397691 10.371508 11.180596 41 H 4.606705 10.950717 8.969371 7.953743 9.055987 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550282 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518614 10.425820 8.902752 43 H 3.318124 6.060720 7.687964 9.794548 9.031603 41 42 43 41 H 0.000000 42 H 6.540161 0.000000 43 H 6.661212 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282290444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000059 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3257 1119. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3201 3078. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000144 -0.000000060 -0.000000098 2 9 -0.000000497 0.000000196 0.000000221 3 9 -0.000000217 0.000000189 0.000000114 4 8 -0.000000058 0.000000135 -0.000000124 5 1 -0.000000134 0.000000080 -0.000000060 6 7 -0.000000331 0.000000416 -0.000000367 7 7 -0.000000423 0.000000341 -0.000000243 8 7 -0.000000238 0.000000303 -0.000000280 9 7 0.000000158 -0.000000078 0.000000040 10 7 0.000000775 -0.000000575 0.000000283 11 6 -0.000000553 0.000000422 -0.000000286 12 6 -0.000000395 0.000000316 -0.000000341 13 6 -0.000000224 0.000000174 -0.000000195 14 6 -0.000000168 0.000000224 -0.000000197 15 6 -0.000000266 -0.000000024 0.000000074 16 6 -0.000000293 0.000000200 0.000000091 17 6 -0.000000415 0.000000343 0.000000228 18 6 -0.000000481 0.000000178 0.000000315 19 6 -0.000000589 0.000000083 0.000000061 20 6 -0.000000411 0.000000122 0.000000111 21 6 -0.000000033 0.000000042 -0.000000083 22 6 0.000000071 -0.000000065 0.000000026 23 6 0.000000323 -0.000000163 -0.000000087 24 6 0.000000298 -0.000000210 0.000000046 25 6 0.000000381 -0.000000265 0.000000056 26 6 0.000000534 -0.000000335 0.000000014 27 6 0.000000610 -0.000000445 0.000000091 28 6 0.000000588 -0.000000440 0.000000190 29 6 0.000000473 -0.000000318 0.000000208 30 6 0.000000383 -0.000000295 0.000000124 31 6 0.000000672 -0.000000482 0.000000304 32 1 -0.000000597 0.000000467 -0.000000283 33 1 -0.000000215 0.000000276 -0.000000371 34 1 -0.000000302 0.000000171 0.000000021 35 1 -0.000000536 0.000000149 0.000000400 36 1 -0.000000093 0.000000056 0.000000053 37 1 0.000000409 -0.000000178 -0.000000121 38 1 0.000000535 -0.000000300 -0.000000027 39 1 0.000000716 -0.000000458 0.000000079 40 1 0.000000437 -0.000000353 0.000000290 41 1 0.000000271 -0.000000218 0.000000177 42 1 -0.000000224 0.000000199 -0.000000181 43 1 -0.000000084 0.000000180 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000031 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= -1.14D-11 DEPred=-8.12D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.39716173D-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: 0.39711 0.60289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 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0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 0.00000 -0.00001 -3.12582 D78 0.00565 -0.00000 -0.00000 0.00000 -0.00000 0.00565 D79 -3.08215 -0.00000 -0.00004 0.00000 -0.00004 -3.08219 D80 0.05915 -0.00000 -0.00004 -0.00000 -0.00004 0.05911 D81 0.07006 -0.00000 -0.00004 -0.00000 -0.00004 0.07002 D82 -3.07183 -0.00000 -0.00004 -0.00000 -0.00004 -3.07187 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.192346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322857 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232850 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180745 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921530 5.954222 2.915366 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130203 2.248611 18 6 0 0.408384 9.530899 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025771 9.511050 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078979 6.425111 12.174340 27 6 0 0.735736 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760050 9.173036 12.568962 30 6 0 1.102841 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493101 33 1 0 4.800225 5.041089 3.478767 34 1 0 1.170414 6.336589 3.133240 35 1 0 -0.299871 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602992 9.983522 38 1 0 1.205113 5.356368 12.040294 39 1 0 0.594269 6.212618 14.258582 40 1 0 0.635100 10.238381 12.727926 41 1 0 1.248112 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112433 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417921 10.968202 8.861054 7.200733 7.077793 39 H 6.775662 12.967310 10.509123 9.480374 9.347536 40 H 7.177183 11.725257 8.239670 9.071439 9.014634 41 H 4.982830 9.439208 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484353 3.731347 4.842388 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348815 7.729696 38 H 11.179925 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496053 40 H 12.714397 11.289561 10.589819 4.864373 3.502419 41 H 10.255165 8.880067 8.148477 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078189 7.636933 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035713 8.145388 7.335103 8.309313 27 C 12.818395 11.359403 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386673 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081149 6.733450 5.967472 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174697 8.480112 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779328 27 C 10.277083 11.255686 11.504891 10.834541 9.862497 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234574 9.107465 9.142509 8.330753 7.408470 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206137 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843015 10.861085 40 H 9.972170 10.691153 10.516767 9.626178 8.858102 41 H 7.563336 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027061 11.697846 33 H 9.559089 10.911659 11.471527 10.771614 9.400150 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297743 12.209852 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570653 7.283328 43 H 7.720243 8.969584 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697653 11.630432 11.140940 13.266522 40 H 2.681273 13.366637 11.397678 10.371526 11.180622 41 H 4.606705 10.950702 8.969355 7.953766 9.056019 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425840 8.902729 43 H 3.318123 6.060722 7.687998 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661181 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282404352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000035 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000162 -0.000000026 -0.000000119 2 9 -0.000000507 0.000000191 0.000000213 3 9 -0.000000353 0.000000094 0.000000022 4 8 -0.000000123 0.000000104 -0.000000137 5 1 -0.000000085 0.000000096 -0.000000061 6 7 -0.000000425 0.000000393 -0.000000352 7 7 -0.000000423 0.000000356 -0.000000222 8 7 -0.000000300 0.000000268 -0.000000264 9 7 0.000000169 -0.000000146 0.000000023 10 7 0.000000769 -0.000000574 0.000000289 11 6 -0.000000494 0.000000418 -0.000000297 12 6 -0.000000306 0.000000326 -0.000000336 13 6 -0.000000164 0.000000206 -0.000000203 14 6 -0.000000168 0.000000092 -0.000000036 15 6 -0.000000267 0.000000207 0.000000052 16 6 -0.000000347 0.000000142 0.000000067 17 6 -0.000000477 0.000000086 0.000000169 18 6 -0.000000529 0.000000158 0.000000225 19 6 -0.000000375 0.000000273 0.000000312 20 6 -0.000000275 0.000000170 0.000000162 21 6 -0.000000067 0.000000044 0.000000029 22 6 0.000000093 -0.000000022 -0.000000051 23 6 0.000000312 -0.000000139 -0.000000091 24 6 0.000000292 -0.000000146 0.000000002 25 6 0.000000397 -0.000000250 0.000000061 26 6 0.000000530 -0.000000320 0.000000047 27 6 0.000000627 -0.000000381 0.000000102 28 6 0.000000593 -0.000000420 0.000000168 29 6 0.000000450 -0.000000378 0.000000221 30 6 0.000000351 -0.000000274 0.000000174 31 6 0.000000697 -0.000000518 0.000000215 32 1 -0.000000599 0.000000476 -0.000000293 33 1 -0.000000213 0.000000296 -0.000000383 34 1 -0.000000297 0.000000157 0.000000024 35 1 -0.000000615 0.000000212 0.000000327 36 1 -0.000000078 0.000000009 0.000000028 37 1 0.000000400 -0.000000188 -0.000000106 38 1 0.000000565 -0.000000313 -0.000000031 39 1 0.000000736 -0.000000451 0.000000064 40 1 0.000000425 -0.000000385 0.000000277 41 1 0.000000251 -0.000000234 0.000000184 42 1 -0.000000224 0.000000201 -0.000000176 43 1 -0.000000110 0.000000191 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000018 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.05D-11 DEPred=-1.19D-11 R= 8.77D-01 Trust test= 8.77D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.33442669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70463 0.29537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 -0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 -0.00000 0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 -0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 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-0.00000 -0.00448 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.655951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322857 7.730769 2 9 0 -0.341228 7.440018 1.383430 3 9 0 2.915621 10.185427 4.810313 4 8 0 2.685855 5.923681 5.016327 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232848 6.059823 1.634854 7 7 0 4.966879 8.136990 2.516460 8 7 0 4.760961 7.180742 3.466587 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411623 1.444664 12 6 0 4.921527 5.954218 2.915366 13 6 0 4.395558 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418086 3.178642 17 6 0 0.434394 8.130207 2.248610 18 6 0 0.408389 9.530903 2.237431 19 6 0 1.238084 10.186554 3.120790 20 6 0 2.025775 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735750 6.900971 13.432918 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760036 9.173035 12.568960 30 6 0 1.102827 8.687299 11.314408 31 6 0 0.218822 8.776015 14.936416 32 1 0 5.470380 7.872762 0.493102 33 1 0 4.800220 5.041086 3.478767 34 1 0 1.170412 6.336592 3.133238 35 1 0 -0.299865 10.041794 1.588198 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205140 5.356370 12.040300 39 1 0 0.594295 6.212619 14.258588 40 1 0 0.635075 10.238379 12.727921 41 1 0 1.248087 9.369635 10.485579 42 1 0 4.649538 8.594085 4.953663 43 1 0 4.966918 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235571 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712260 11.615454 11.772741 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068093 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108283 6.396277 6.319814 26 C 4.708112 10.931188 8.470071 7.353274 7.243708 27 C 6.089553 12.109526 9.480971 8.694654 8.577722 28 C 6.799367 12.318278 9.330440 9.185359 9.085956 29 C 6.343519 11.372432 8.115916 8.444486 8.373991 30 C 5.031517 10.112633 6.916203 7.057577 7.002846 31 C 8.226834 13.630187 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255364 5.120914 38 H 4.417921 10.968214 8.861052 7.200733 7.077798 39 H 6.775662 12.967321 10.509122 9.480374 9.347539 40 H 7.177183 11.725249 8.239673 9.071439 9.014630 41 H 4.982830 9.439198 5.971166 6.622273 6.600846 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907106 3.596371 5.630289 12.992334 17 C 5.261972 4.540398 4.593924 6.680199 13.790676 18 C 5.973851 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191730 12.975132 20 C 5.276116 3.573328 3.634121 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334407 10.550872 9.484349 3.731346 4.842387 27 C 12.654080 11.772819 10.752132 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946400 10.140503 4.228177 3.520372 30 C 10.846865 9.624845 8.788626 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109494 7.846722 14.429966 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224713 8.924778 7.692352 3.348815 7.729695 38 H 11.179919 10.610658 9.459426 4.089911 5.640755 39 H 13.449839 12.676761 11.608860 5.838482 3.496053 40 H 12.714400 11.289566 10.589824 4.864374 3.502419 41 H 10.255170 8.880072 8.148483 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636932 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552219 10.035709 8.145384 7.335102 8.309315 27 C 12.818392 11.359400 9.380806 8.594376 9.504703 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122965 10.994119 8.713247 7.960498 8.632860 30 C 10.779412 9.622687 7.370889 6.585092 7.301244 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524365 9.870834 8.192003 7.386671 8.451996 39 H 13.684375 12.143327 10.262599 9.484600 10.438858 40 H 12.512100 11.533167 9.161734 8.448415 8.997725 41 H 10.077015 9.081154 6.733456 5.967473 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050948 10.091732 10.432539 9.805130 8.779330 27 C 10.277087 11.255692 11.504896 10.834545 9.862499 28 C 10.513570 11.392126 11.470916 10.709935 9.815246 29 C 9.562304 10.378013 10.343704 9.514392 8.658689 30 C 8.234572 9.107462 9.142507 8.330752 7.408469 31 C 11.875218 12.706061 12.722815 11.943095 11.099229 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579323 9.256438 8.854200 7.743559 38 H 9.098356 10.206146 10.684464 10.143442 9.078614 39 H 11.160918 12.163153 12.472120 11.843021 10.861088 40 H 9.972166 10.691147 10.516762 9.626176 8.858101 41 H 7.563331 8.369345 8.292348 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681782 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637704 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563095 13.813035 14.034329 13.027064 11.697848 33 H 9.559085 10.911655 11.471526 10.771615 9.400152 34 H 9.042000 10.324285 10.700813 9.861372 8.512457 35 H 11.271562 12.297750 12.209855 11.065951 9.919746 36 H 6.274998 7.346104 7.333728 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491161 9.599411 8.570657 7.283332 43 H 7.720237 8.969578 9.325620 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179999 38 H 4.588495 12.564325 9.291063 8.960903 11.552691 39 H 2.677953 14.697649 11.630427 11.140946 13.266532 40 H 2.681273 13.366642 11.397681 10.371521 11.180616 41 H 4.606705 10.950707 8.969359 7.953760 9.056011 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518632 10.425833 8.902736 43 H 3.318124 6.060720 7.687987 9.794564 9.031584 41 42 43 41 H 0.000000 42 H 6.540141 0.000000 43 H 6.661189 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282372507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000011 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3033 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000180 -0.000000040 -0.000000172 2 9 -0.000000493 0.000000207 0.000000231 3 9 -0.000000296 0.000000140 0.000000067 4 8 -0.000000120 0.000000129 -0.000000137 5 1 -0.000000095 0.000000080 -0.000000058 6 7 -0.000000424 0.000000394 -0.000000374 7 7 -0.000000427 0.000000322 -0.000000222 8 7 -0.000000298 0.000000294 -0.000000272 9 7 0.000000181 -0.000000081 -0.000000036 10 7 0.000000766 -0.000000568 0.000000304 11 6 -0.000000494 0.000000437 -0.000000286 12 6 -0.000000300 0.000000334 -0.000000320 13 6 -0.000000196 0.000000197 -0.000000207 14 6 -0.000000152 0.000000160 -0.000000057 15 6 -0.000000312 0.000000144 0.000000009 16 6 -0.000000322 0.000000193 0.000000095 17 6 -0.000000427 0.000000200 0.000000205 18 6 -0.000000490 0.000000189 0.000000285 19 6 -0.000000464 0.000000095 0.000000204 20 6 -0.000000361 0.000000137 0.000000107 21 6 -0.000000051 0.000000035 -0.000000034 22 6 0.000000088 -0.000000009 -0.000000049 23 6 0.000000311 -0.000000201 -0.000000071 24 6 0.000000281 -0.000000140 0.000000044 25 6 0.000000391 -0.000000243 0.000000077 26 6 0.000000513 -0.000000336 0.000000095 27 6 0.000000608 -0.000000317 0.000000121 28 6 0.000000583 -0.000000410 0.000000212 29 6 0.000000446 -0.000000406 0.000000286 30 6 0.000000355 -0.000000234 0.000000179 31 6 0.000000725 -0.000000556 0.000000111 32 1 -0.000000600 0.000000471 -0.000000289 33 1 -0.000000213 0.000000286 -0.000000379 34 1 -0.000000297 0.000000173 0.000000024 35 1 -0.000000576 0.000000179 0.000000369 36 1 -0.000000080 0.000000008 0.000000038 37 1 0.000000392 -0.000000231 -0.000000074 38 1 0.000000555 -0.000000337 -0.000000044 39 1 0.000000725 -0.000000454 0.000000049 40 1 0.000000442 -0.000000388 0.000000271 41 1 0.000000269 -0.000000227 0.000000169 42 1 -0.000000219 0.000000190 -0.000000176 43 1 -0.000000101 0.000000189 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000020 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= -2.09D-11 DEPred=-1.66D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.25559722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 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D81 0.07003 -0.00000 0.00000 -0.00005 -0.00005 0.06998 D82 -3.07186 -0.00000 0.00000 -0.00005 -0.00005 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.481903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322857 7.730772 2 9 0 -0.341231 7.439991 1.383435 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685869 5.923681 5.016329 5 1 0 1.734698 5.741365 4.992851 6 7 0 5.232854 6.059838 1.634852 7 7 0 4.966873 8.137004 2.516456 8 7 0 4.760963 7.180755 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411637 1.444661 12 6 0 4.921536 5.954232 2.915365 13 6 0 4.395560 7.545148 4.819532 14 6 0 2.882911 7.327506 5.122018 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418073 3.178645 17 6 0 0.434387 8.130188 2.248613 18 6 0 0.408372 9.530884 2.237434 19 6 0 1.238064 10.186541 3.120791 20 6 0 2.025761 9.511045 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078936 6.425108 12.174330 27 6 0 0.735692 6.900968 13.432905 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760093 9.173040 12.568972 30 6 0 1.102884 8.687303 11.314420 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872777 0.493098 33 1 0 4.800236 5.041099 3.478766 34 1 0 1.170421 6.336579 3.133242 35 1 0 -0.299887 10.041768 1.588201 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589694 4.602990 9.983525 38 1 0 1.205033 5.356361 12.040276 39 1 0 0.594191 6.212613 14.258564 40 1 0 0.635176 10.238388 12.727942 41 1 0 1.248187 9.369642 10.485601 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966925 6.935418 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747909 5.698568 4.235572 4.859494 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615450 11.772742 11.661762 11 C 7.299922 5.586506 4.944389 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396277 6.319814 26 C 4.708113 10.931161 8.470074 7.353274 7.243699 27 C 6.089554 12.109501 9.480972 8.694654 8.577715 28 C 6.799368 12.318273 9.330437 9.185359 9.085956 29 C 6.343520 11.372449 8.115910 8.444487 8.373999 30 C 5.031518 10.112652 6.916197 7.057578 7.002855 31 C 8.226835 13.630183 10.573413 10.612740 10.506258 32 H 8.350514 5.895314 5.523904 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759276 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255364 5.120913 38 H 4.417923 10.968168 8.861058 7.200733 7.077781 39 H 6.775663 12.967282 10.509125 9.480374 9.347527 40 H 7.177183 11.725282 8.239664 9.071439 9.014644 41 H 4.982831 9.439239 5.971157 6.622274 6.600863 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992331 17 C 5.261971 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775007 5.096956 6.927517 13.765747 19 C 5.932626 4.297656 4.643828 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334420 10.550885 9.484363 3.731348 4.842387 27 C 12.654091 11.772830 10.752144 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624833 8.788615 2.840128 4.845252 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338793 4.246765 3.703477 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846718 14.429959 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924780 7.692354 3.348816 7.729699 38 H 11.179941 10.610682 9.459452 4.089914 5.640754 39 H 13.449856 12.676778 11.608879 5.838484 3.496052 40 H 12.714385 11.289546 10.589805 4.864371 3.502419 41 H 10.255152 8.880050 8.148460 2.473922 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090909 26 C 11.552231 10.035724 8.145400 7.335105 8.309307 27 C 12.818403 11.359412 9.380820 8.594378 9.504695 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122955 10.994111 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524388 9.870860 8.192033 7.386677 8.451984 39 H 13.684391 12.143346 10.262620 9.484603 10.438847 40 H 12.512083 11.533150 9.161713 8.448410 8.997732 41 H 10.076996 9.081135 6.733430 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313151 7.841732 6.714586 24 C 6.613578 7.707738 8.078408 7.443877 6.350732 25 C 7.919941 8.925707 9.174693 8.480109 7.460696 26 C 9.050932 10.091710 10.432517 9.805115 8.779322 27 C 10.277072 11.255671 11.504876 10.834531 9.862492 28 C 10.513567 11.392122 11.470910 10.709930 9.815243 29 C 9.562313 10.378026 10.343715 9.514398 8.658690 30 C 8.234583 9.107477 9.142520 8.330760 7.408472 31 C 11.875215 12.706057 12.722809 11.943090 11.099225 32 H 5.078571 5.339404 5.604986 5.492787 5.188213 33 H 4.337883 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098330 10.206110 10.684429 10.143419 9.078603 39 H 11.160896 12.163122 12.472089 11.843000 10.861077 40 H 9.972184 10.691172 10.516785 9.626189 8.858106 41 H 7.563355 8.369378 8.292379 7.409983 6.523695 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650967 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240433 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226294 5.387286 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563107 13.813045 14.034329 13.027054 11.697839 33 H 9.559100 10.911668 11.471528 10.771608 9.400144 34 H 9.041984 10.324271 10.700811 9.861383 8.512470 35 H 11.271535 12.297725 12.209848 11.065964 9.919762 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342168 9.491177 9.599412 8.570642 7.283316 43 H 7.720262 8.969599 9.325622 8.504975 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274452 3.869524 0.000000 35 H 13.418121 6.260963 7.388652 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863935 37 H 6.620013 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564346 9.291089 8.960875 11.552649 39 H 2.677953 14.697664 11.630447 11.140924 13.266495 40 H 2.681273 13.366625 11.397666 10.371541 11.180645 41 H 4.606704 10.950688 8.969341 7.953785 9.056048 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518666 10.425858 8.902709 43 H 3.318123 6.060724 7.688030 9.794596 9.031556 41 42 43 41 H 0.000000 42 H 6.540107 0.000000 43 H 6.661153 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283228327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2567 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3373 2700. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.000000172 -0.000000055 -0.000000111 2 9 -0.000000491 0.000000206 0.000000239 3 9 -0.000000236 0.000000205 0.000000137 4 8 -0.000000117 0.000000139 -0.000000140 5 1 -0.000000112 0.000000072 -0.000000060 6 7 -0.000000477 0.000000410 -0.000000384 7 7 -0.000000428 0.000000326 -0.000000218 8 7 -0.000000340 0.000000308 -0.000000229 9 7 0.000000156 -0.000000106 0.000000085 10 7 0.000000773 -0.000000578 0.000000281 11 6 -0.000000453 0.000000396 -0.000000297 12 6 -0.000000237 0.000000331 -0.000000352 13 6 -0.000000198 0.000000214 -0.000000227 14 6 -0.000000122 0.000000096 -0.000000068 15 6 -0.000000284 0.000000122 0.000000037 16 6 -0.000000359 0.000000148 0.000000079 17 6 -0.000000442 0.000000214 0.000000172 18 6 -0.000000506 0.000000182 0.000000273 19 6 -0.000000486 0.000000152 0.000000180 20 6 -0.000000391 0.000000119 0.000000054 21 6 -0.000000040 0.000000016 -0.000000032 22 6 0.000000069 -0.000000051 -0.000000013 23 6 0.000000297 -0.000000139 -0.000000048 24 6 0.000000292 -0.000000182 -0.000000047 25 6 0.000000405 -0.000000283 0.000000078 26 6 0.000000529 -0.000000334 0.000000014 27 6 0.000000640 -0.000000452 0.000000073 28 6 0.000000586 -0.000000419 0.000000193 29 6 0.000000459 -0.000000333 0.000000177 30 6 0.000000366 -0.000000282 0.000000132 31 6 0.000000669 -0.000000478 0.000000309 32 1 -0.000000601 0.000000475 -0.000000286 33 1 -0.000000214 0.000000282 -0.000000373 34 1 -0.000000292 0.000000163 0.000000029 35 1 -0.000000570 0.000000180 0.000000372 36 1 -0.000000074 0.000000055 0.000000036 37 1 0.000000398 -0.000000163 -0.000000119 38 1 0.000000572 -0.000000303 -0.000000032 39 1 0.000000731 -0.000000461 0.000000081 40 1 0.000000421 -0.000000353 0.000000285 41 1 0.000000250 -0.000000226 0.000000176 42 1 -0.000000208 0.000000212 -0.000000164 43 1 -0.000000101 0.000000177 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000016 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= 3.23D-11 DEPred=-4.48D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.83318788D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 0.00000 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-3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08223 0.00000 0.00000 0.00004 0.00004 -3.08218 D80 0.05907 0.00000 0.00000 0.00004 0.00004 0.05911 D81 0.06998 0.00000 0.00000 0.00005 0.00005 0.07002 D82 -3.07191 0.00000 0.00000 0.00005 0.00005 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.278606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341231 7.440014 1.383434 3 9 0 2.915620 10.185426 4.810313 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232848 6.059826 1.634852 7 7 0 4.966878 8.136993 2.516458 8 7 0 4.760962 7.180744 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244869 7.411626 1.444662 12 6 0 4.921530 5.954221 2.915364 13 6 0 4.395560 7.545137 4.819533 14 6 0 2.882910 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089765 16 6 0 1.184001 7.418084 3.178644 17 6 0 0.434392 8.130204 2.248612 18 6 0 0.408385 9.530900 2.237434 19 6 0 1.238081 10.186552 3.120792 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528756 7.836983 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744783 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078984 6.425112 12.174341 27 6 0 0.735740 6.900971 13.432916 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760044 9.173036 12.568961 30 6 0 1.102836 8.687300 11.314409 31 6 0 0.218821 8.776017 14.936415 32 1 0 5.470376 7.872765 0.493100 33 1 0 4.800225 5.041088 3.478765 34 1 0 1.170413 6.336590 3.133241 35 1 0 -0.299870 10.041790 1.588202 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205123 5.356369 12.040296 39 1 0 0.594278 6.212619 14.258584 40 1 0 0.635090 10.238381 12.727923 41 1 0 1.248102 9.369636 10.485581 42 1 0 4.649539 8.594086 4.953662 43 1 0 4.966921 6.935403 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251600 10 N 9.386942 14.712256 11.615453 11.772742 11.661761 11 C 7.299922 5.586508 4.944389 4.638891 5.263152 12 C 5.578372 5.679000 5.051495 3.068094 3.810147 13 C 4.281946 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979353 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577721 28 C 6.799367 12.318273 9.330439 9.185359 9.085955 29 C 6.343520 11.372431 8.115914 8.444486 8.373991 30 C 5.031517 10.112632 6.916202 7.057577 7.002847 31 C 8.226834 13.630182 10.573415 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048126 5.638171 2.759277 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417921 10.968204 8.861053 7.200733 7.077795 39 H 6.775662 12.967311 10.509122 9.480375 9.347537 40 H 7.177183 11.725250 8.239671 9.071439 9.014632 41 H 4.982830 9.439201 5.971164 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617343 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775006 5.096957 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074825 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842387 27 C 12.654083 11.772821 10.752135 4.874926 3.516411 28 C 13.066961 11.959722 11.055563 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624843 8.788625 2.840129 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818018 4.218405 2.561478 9.747517 37 H 9.224715 8.924780 7.692355 3.348816 7.729696 38 H 11.179924 10.610662 9.459431 4.089911 5.640755 39 H 13.449844 12.676764 11.608864 5.838483 3.496052 40 H 12.714399 11.289563 10.589821 4.864374 3.502419 41 H 10.255168 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017120 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636935 5.700299 4.821926 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552222 10.035714 8.145387 7.335103 8.309313 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122964 10.994119 8.713246 7.960497 8.632860 30 C 10.779411 9.622687 7.370888 6.585092 7.301244 31 C 14.462024 13.213011 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524370 9.870840 8.192009 7.386672 8.451994 39 H 13.684378 12.143332 10.262603 9.484601 10.438855 40 H 12.512098 11.533165 9.161732 8.448414 8.997724 41 H 10.077012 9.081152 6.733453 5.967472 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779327 27 C 10.277082 11.255686 11.504890 10.834541 9.862497 28 C 10.513567 11.392122 11.470912 10.709932 9.815244 29 C 9.562303 10.378012 10.343702 9.514390 8.658687 30 C 8.234572 9.107461 9.142505 8.330751 7.408468 31 C 11.875215 12.706057 12.722810 11.943092 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487842 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854198 7.743558 38 H 9.098351 10.206138 10.684456 10.143436 9.078611 39 H 11.160913 12.163145 12.472112 11.843016 10.861085 40 H 9.972166 10.691147 10.516762 9.626175 8.858100 41 H 7.563332 8.369347 8.292350 7.409964 6.523686 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654016 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813037 14.034329 13.027062 11.697847 33 H 9.559090 10.911659 11.471528 10.771616 9.400153 34 H 9.041996 10.324281 10.700810 9.861371 8.512457 35 H 11.271554 12.297743 12.209849 11.065948 9.919745 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342153 9.491164 9.599412 8.570655 7.283330 43 H 7.720243 8.969584 9.325622 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869528 0.000000 35 H 13.418123 6.260963 7.388655 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527233 5.863934 37 H 6.620010 10.761941 7.267146 7.078664 10.179995 38 H 4.588495 12.564330 9.291069 8.960897 11.552681 39 H 2.677953 14.697652 11.630433 11.140941 13.266523 40 H 2.681273 13.366639 11.397680 10.371522 11.180616 41 H 4.606705 10.950704 8.969358 7.953762 9.056013 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518638 10.425838 8.902732 43 H 3.318123 6.060724 7.687995 9.794571 9.031582 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661186 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282550676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000037 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2130 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000145 -0.000000035 -0.000000088 2 9 -0.000000513 0.000000178 0.000000201 3 9 -0.000000304 0.000000124 0.000000053 4 8 -0.000000086 0.000000108 -0.000000134 5 1 -0.000000107 0.000000099 -0.000000061 6 7 -0.000000370 0.000000408 -0.000000338 7 7 -0.000000424 0.000000378 -0.000000237 8 7 -0.000000261 0.000000275 -0.000000287 9 7 0.000000155 -0.000000132 0.000000060 10 7 0.000000771 -0.000000573 0.000000290 11 6 -0.000000530 0.000000410 -0.000000289 12 6 -0.000000364 0.000000300 -0.000000343 13 6 -0.000000185 0.000000193 -0.000000193 14 6 -0.000000184 0.000000128 -0.000000119 15 6 -0.000000239 0.000000119 0.000000082 16 6 -0.000000326 0.000000145 0.000000070 17 6 -0.000000467 0.000000182 0.000000192 18 6 -0.000000516 0.000000171 0.000000245 19 6 -0.000000443 0.000000221 0.000000240 20 6 -0.000000315 0.000000167 0.000000148 21 6 -0.000000050 0.000000049 -0.000000016 22 6 0.000000085 -0.000000057 -0.000000010 23 6 0.000000319 -0.000000116 -0.000000091 24 6 0.000000302 -0.000000204 0.000000013 25 6 0.000000389 -0.000000260 0.000000054 26 6 0.000000536 -0.000000314 0.000000014 27 6 0.000000622 -0.000000430 0.000000084 28 6 0.000000595 -0.000000434 0.000000165 29 6 0.000000467 -0.000000344 0.000000197 30 6 0.000000366 -0.000000302 0.000000154 31 6 0.000000681 -0.000000495 0.000000272 32 1 -0.000000598 0.000000474 -0.000000288 33 1 -0.000000214 0.000000291 -0.000000381 34 1 -0.000000299 0.000000155 0.000000022 35 1 -0.000000592 0.000000192 0.000000346 36 1 -0.000000088 0.000000042 0.000000041 37 1 0.000000408 -0.000000159 -0.000000131 38 1 0.000000545 -0.000000294 -0.000000024 39 1 0.000000723 -0.000000452 0.000000075 40 1 0.000000431 -0.000000371 0.000000287 41 1 0.000000260 -0.000000228 0.000000189 42 1 -0.000000228 0.000000207 -0.000000180 43 1 -0.000000097 0.000000185 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 0.000000013 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= -1.14D-11 DEPred=-3.28D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.18569327D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00004 -0.00004 -3.08222 D80 0.05911 -0.00000 0.00000 -0.00004 -0.00004 0.05908 D81 0.07002 -0.00000 0.00000 -0.00004 -0.00004 0.06998 D82 -3.07187 -0.00000 0.00000 -0.00004 -0.00004 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.512852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341231 7.439994 1.383434 3 9 0 2.915605 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232854 6.059836 1.634852 7 7 0 4.966874 8.137002 2.516457 8 7 0 4.760963 7.180754 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176330 15.990334 11 6 0 5.244869 7.411636 1.444661 12 6 0 4.921536 5.954230 2.915365 13 6 0 4.395560 7.545147 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178645 17 6 0 0.434388 8.130190 2.248613 18 6 0 0.408373 9.530886 2.237433 19 6 0 1.238065 10.186542 3.120791 20 6 0 2.025762 9.511046 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078942 6.425108 12.174331 27 6 0 0.735699 6.900968 13.432906 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760087 9.173039 12.568970 30 6 0 1.102878 8.687303 11.314419 31 6 0 0.218823 8.776018 14.936415 32 1 0 5.470373 7.872775 0.493098 33 1 0 4.800235 5.041098 3.478767 34 1 0 1.170420 6.336580 3.133242 35 1 0 -0.299885 10.041771 1.588201 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205044 5.356362 12.040279 39 1 0 0.594203 6.212614 14.258566 40 1 0 0.635166 10.238387 12.727940 41 1 0 1.248176 9.369642 10.485598 42 1 0 4.649533 8.594097 4.953659 43 1 0 4.966924 6.935417 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859494 7 N 6.549111 5.472252 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396277 6.319814 26 C 4.708113 10.931164 8.470073 7.353274 7.243700 27 C 6.089553 12.109504 9.480972 8.694654 8.577716 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372448 8.115910 8.444487 8.373998 30 C 5.031517 10.112650 6.916198 7.057578 7.002855 31 C 8.226835 13.630184 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048123 5.638170 2.759276 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417922 10.968173 8.861057 7.200733 7.077783 39 H 6.775663 12.967286 10.509124 9.480374 9.347529 40 H 7.177183 11.725279 8.239665 9.071439 9.014643 41 H 4.982831 9.439234 5.971158 6.622274 6.600861 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540399 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643829 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550883 9.484362 3.731348 4.842387 27 C 12.654089 11.772828 10.752143 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946390 10.140494 4.228176 3.520372 30 C 10.846857 9.624835 8.788616 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703477 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729698 38 H 11.179939 10.610679 9.459449 4.089914 5.640755 39 H 13.449854 12.676776 11.608877 5.838483 3.496053 40 H 12.714387 11.289549 10.589807 4.864372 3.502419 41 H 10.255154 8.880053 8.148463 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552230 10.035722 8.145398 7.335104 8.309308 27 C 12.818401 11.359411 9.380818 8.594377 9.504696 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994111 8.713236 7.960495 8.632864 30 C 10.779404 9.622679 7.370877 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524385 9.870856 8.192029 7.386676 8.451985 39 H 13.684389 12.143343 10.262617 9.484603 10.438848 40 H 12.512085 11.533152 9.161715 8.448411 8.997731 41 H 10.076998 9.081137 6.733432 5.967468 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313151 7.841732 6.714586 24 C 6.613579 7.707738 8.078408 7.443877 6.350732 25 C 7.919942 8.925708 9.174693 8.480109 7.460696 26 C 9.050933 10.091712 10.432519 9.805116 8.779323 27 C 10.277074 11.255674 11.504878 10.834532 9.862492 28 C 10.513567 11.392123 11.470911 10.709930 9.815243 29 C 9.562313 10.378025 10.343714 9.514397 8.658690 30 C 8.234582 9.107475 9.142518 8.330759 7.408472 31 C 11.875216 12.706058 12.722810 11.943091 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098332 10.206113 10.684433 10.143421 9.078604 39 H 11.160898 12.163125 12.472093 11.843002 10.861078 40 H 9.972183 10.691170 10.516783 9.626188 8.858105 41 H 7.563353 8.369374 8.292376 7.409981 6.523694 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654015 7.250964 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925865 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813043 14.034329 13.027055 11.697840 33 H 9.559098 10.911666 11.471528 10.771608 9.400144 34 H 9.041986 10.324272 10.700811 9.861382 8.512469 35 H 11.271538 12.297728 12.209849 11.065963 9.919760 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599411 8.570643 7.283318 43 H 7.720259 8.969596 9.325622 8.504977 7.178283 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869524 0.000000 35 H 13.418122 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761941 7.267145 7.078664 10.179993 38 H 4.588495 12.564344 9.291086 8.960878 11.552653 39 H 2.677953 14.697662 11.630444 11.140926 13.266499 40 H 2.681273 13.366626 11.397668 10.371540 11.180642 41 H 4.606704 10.950690 8.969343 7.953783 9.056044 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518662 10.425855 8.902712 43 H 3.318123 6.060724 7.688025 9.794592 9.031559 41 42 43 41 H 0.000000 42 H 6.540111 0.000000 43 H 6.661156 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282840634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000032 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 1226. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000175 -0.000000044 -0.000000124 2 9 -0.000000506 0.000000197 0.000000222 3 9 -0.000000328 0.000000125 0.000000049 4 8 -0.000000128 0.000000125 -0.000000142 5 1 -0.000000097 0.000000079 -0.000000059 6 7 -0.000000479 0.000000407 -0.000000371 7 7 -0.000000423 0.000000337 -0.000000222 8 7 -0.000000342 0.000000283 -0.000000217 9 7 0.000000168 -0.000000116 0.000000034 10 7 0.000000767 -0.000000574 0.000000291 11 6 -0.000000456 0.000000398 -0.000000303 12 6 -0.000000239 0.000000338 -0.000000356 13 6 -0.000000183 0.000000211 -0.000000215 14 6 -0.000000137 0.000000095 -0.000000030 15 6 -0.000000305 0.000000233 0.000000017 16 6 -0.000000338 0.000000160 0.000000098 17 6 -0.000000450 0.000000120 0.000000170 18 6 -0.000000509 0.000000186 0.000000256 19 6 -0.000000389 0.000000186 0.000000287 20 6 -0.000000333 0.000000131 0.000000105 21 6 -0.000000054 0.000000035 -0.000000005 22 6 0.000000088 -0.000000019 -0.000000064 23 6 0.000000302 -0.000000142 -0.000000072 24 6 0.000000284 -0.000000162 -0.000000008 25 6 0.000000403 -0.000000259 0.000000080 26 6 0.000000529 -0.000000313 0.000000039 27 6 0.000000637 -0.000000401 0.000000096 28 6 0.000000589 -0.000000416 0.000000186 29 6 0.000000446 -0.000000365 0.000000205 30 6 0.000000350 -0.000000278 0.000000165 31 6 0.000000694 -0.000000512 0.000000225 32 1 -0.000000601 0.000000477 -0.000000289 33 1 -0.000000214 0.000000290 -0.000000376 34 1 -0.000000295 0.000000160 0.000000024 35 1 -0.000000603 0.000000202 0.000000341 36 1 -0.000000073 0.000000014 0.000000029 37 1 0.000000394 -0.000000197 -0.000000096 38 1 0.000000572 -0.000000321 -0.000000030 39 1 0.000000734 -0.000000453 0.000000071 40 1 0.000000422 -0.000000375 0.000000281 41 1 0.000000249 -0.000000228 0.000000179 42 1 -0.000000213 0.000000203 -0.000000169 43 1 -0.000000108 0.000000187 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 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 0.000000015 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= 8.19D-12 DEPred=-2.51D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.63392132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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0.00007 0.07005 D82 -3.07191 0.00000 0.00000 0.00007 0.00007 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.161350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322856 7.730768 2 9 0 -0.341229 7.440028 1.383431 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685851 5.923681 5.016326 5 1 0 1.734679 5.741374 4.992847 6 7 0 5.232845 6.059819 1.634853 7 7 0 4.966881 8.136986 2.516460 8 7 0 4.760960 7.180738 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176325 15.990335 11 6 0 5.244871 7.411618 1.444664 12 6 0 4.921525 5.954214 2.915365 13 6 0 4.395559 7.545131 4.819534 14 6 0 2.882908 7.327503 5.122017 15 6 0 1.989008 8.115136 4.089765 16 6 0 1.184001 7.418091 3.178643 17 6 0 0.434395 8.130215 2.248611 18 6 0 0.408395 9.530911 2.237433 19 6 0 1.238092 10.186559 3.120792 20 6 0 2.025781 9.511053 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079015 6.425114 12.174348 27 6 0 0.735771 6.900972 13.432923 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760014 9.173033 12.568955 30 6 0 1.102806 8.687298 11.314403 31 6 0 0.218820 8.776015 14.936416 32 1 0 5.470380 7.872757 0.493102 33 1 0 4.800216 5.041081 3.478766 34 1 0 1.170409 6.336597 3.133239 35 1 0 -0.299858 10.041804 1.588200 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589665 4.602993 9.983520 38 1 0 1.205180 5.356373 12.040308 39 1 0 0.594333 6.212622 14.258596 40 1 0 0.635036 10.238376 12.727912 41 1 0 1.248050 9.369633 10.485570 42 1 0 4.649542 8.594079 4.953664 43 1 0 4.966917 6.935395 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472252 3.696689 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931196 8.470070 7.353274 7.243711 27 C 6.089552 12.109532 9.480970 8.694655 8.577725 28 C 6.799367 12.318275 9.330441 9.185359 9.085955 29 C 6.343519 11.372422 8.115918 8.444486 8.373987 30 C 5.031517 10.112622 6.916205 7.057577 7.002842 31 C 8.226834 13.630184 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003929 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968229 8.861050 7.200733 7.077804 39 H 6.775662 12.967332 10.509121 9.480375 9.347544 40 H 7.177182 11.725233 8.239676 9.071438 9.014625 41 H 4.982830 9.439180 5.971170 6.622272 6.600839 42 H 4.952357 6.243892 2.357835 3.315273 4.078712 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541071 3.907105 3.596371 5.630289 12.992332 17 C 5.261973 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297654 4.643828 6.191729 12.975132 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334404 10.550868 9.484344 3.731346 4.842387 27 C 12.654077 11.772815 10.752128 4.874925 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846869 9.624849 8.788631 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224714 8.924779 7.692353 3.348815 7.729694 38 H 11.179912 10.610649 9.459417 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496052 40 H 12.714407 11.289573 10.589832 4.864375 3.502419 41 H 10.255177 8.880081 8.148492 2.473927 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552215 10.035706 8.145378 7.335101 8.309317 27 C 12.818389 11.359397 9.380802 8.594375 9.504704 28 C 13.087448 11.803322 9.640253 8.875935 9.654963 29 C 12.122969 10.994124 8.713252 7.960499 8.632858 30 C 10.779416 9.622692 7.370895 6.585093 7.301241 31 C 14.462024 13.213011 11.014151 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524358 9.870827 8.191993 7.386669 8.452000 39 H 13.684369 12.143321 10.262592 9.484599 10.438861 40 H 12.512107 11.533174 9.161743 8.448416 8.997720 41 H 10.077023 9.081162 6.733467 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841736 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925711 9.174698 8.480113 7.460698 26 C 9.050952 10.091738 10.432545 9.805134 8.779332 27 C 10.277090 11.255697 11.504901 10.834549 9.862501 28 C 10.513568 11.392125 11.470915 10.709935 9.815246 29 C 9.562298 10.378005 10.343697 9.514388 8.658687 30 C 8.234566 9.107453 9.142499 8.330747 7.408467 31 C 11.875216 12.706059 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098365 10.206158 10.684475 10.143449 9.078617 39 H 11.160924 12.163162 12.472129 11.843027 10.861091 40 H 9.972156 10.691134 10.516750 9.626168 8.858098 41 H 7.563319 8.369330 8.292334 7.409954 6.523682 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654013 7.250962 8.699098 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939009 7.130773 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563092 13.813032 14.034329 13.027067 11.697852 33 H 9.559082 10.911652 11.471527 10.771620 9.400157 34 H 9.042005 10.324288 10.700811 9.861365 8.512451 35 H 11.271569 12.297756 12.209853 11.065942 9.919737 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342143 9.491156 9.599412 8.570663 7.283339 43 H 7.720230 8.969572 9.325621 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090131 5.274454 3.869528 0.000000 35 H 13.418127 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466867 4.527233 5.863934 37 H 6.620008 10.761940 7.267145 7.078666 10.179998 38 H 4.588496 12.564318 9.291055 8.960912 11.552704 39 H 2.677953 14.697643 11.630422 11.140952 13.266543 40 H 2.681273 13.366648 11.397688 10.371512 11.180601 41 H 4.606705 10.950713 8.969367 7.953748 9.055994 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518621 10.425825 8.902747 43 H 3.318124 6.060721 7.687972 9.794554 9.031597 41 42 43 41 H 0.000000 42 H 6.540154 0.000000 43 H 6.661205 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282399634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3234 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000140 -0.000000052 -0.000000083 2 9 -0.000000502 0.000000190 0.000000212 3 9 -0.000000263 0.000000155 0.000000081 4 8 -0.000000065 0.000000116 -0.000000128 5 1 -0.000000121 0.000000093 -0.000000059 6 7 -0.000000340 0.000000411 -0.000000343 7 7 -0.000000421 0.000000371 -0.000000248 8 7 -0.000000239 0.000000284 -0.000000297 9 7 0.000000155 -0.000000094 0.000000059 10 7 0.000000774 -0.000000573 0.000000288 11 6 -0.000000552 0.000000421 -0.000000281 12 6 -0.000000391 0.000000298 -0.000000343 13 6 -0.000000210 0.000000180 -0.000000194 14 6 -0.000000176 0.000000181 -0.000000183 15 6 -0.000000248 0.000000023 0.000000084 16 6 -0.000000308 0.000000170 0.000000079 17 6 -0.000000444 0.000000268 0.000000213 18 6 -0.000000498 0.000000176 0.000000282 19 6 -0.000000536 0.000000155 0.000000129 20 6 -0.000000345 0.000000157 0.000000149 21 6 -0.000000040 0.000000050 -0.000000059 22 6 0.000000073 -0.000000075 0.000000021 23 6 0.000000322 -0.000000134 -0.000000092 24 6 0.000000299 -0.000000229 0.000000042 25 6 0.000000384 -0.000000266 0.000000047 26 6 0.000000537 -0.000000328 0.000000006 27 6 0.000000613 -0.000000442 0.000000086 28 6 0.000000591 -0.000000437 0.000000180 29 6 0.000000472 -0.000000326 0.000000204 30 6 0.000000378 -0.000000301 0.000000135 31 6 0.000000675 -0.000000486 0.000000294 32 1 -0.000000597 0.000000470 -0.000000285 33 1 -0.000000215 0.000000283 -0.000000376 34 1 -0.000000303 0.000000166 0.000000021 35 1 -0.000000559 0.000000166 0.000000377 36 1 -0.000000093 0.000000061 0.000000051 37 1 0.000000412 -0.000000160 -0.000000134 38 1 0.000000537 -0.000000292 -0.000000025 39 1 0.000000720 -0.000000455 0.000000077 40 1 0.000000435 -0.000000360 0.000000289 41 1 0.000000267 -0.000000220 0.000000181 42 1 -0.000000226 0.000000204 -0.000000182 43 1 -0.000000089 0.000000181 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 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 182 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.91D-11 DEPred=-7.16D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.40473352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43521 0.56479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 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0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00000 -0.00000 -0.00000 -3.12582 D78 0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 -0.00004 0.00000 -0.00004 -3.08219 D80 0.05914 -0.00000 -0.00004 0.00000 -0.00004 0.05910 D81 0.07005 -0.00000 -0.00004 0.00000 -0.00004 0.07001 D82 -3.07184 -0.00000 -0.00004 -0.00000 -0.00004 -3.07188 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.222536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322857 7.730770 2 9 0 -0.341230 7.440009 1.383432 3 9 0 2.915615 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016328 5 1 0 1.734688 5.741369 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180747 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395559 7.545140 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418081 3.178644 17 6 0 0.434391 8.130201 2.248611 18 6 0 0.408383 9.530897 2.237433 19 6 0 1.238077 10.186550 3.120791 20 6 0 2.025770 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078974 6.425111 12.174339 27 6 0 0.735730 6.900970 13.432913 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760055 9.173036 12.568964 30 6 0 1.102846 8.687301 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872767 0.493100 33 1 0 4.800227 5.041091 3.478766 34 1 0 1.170415 6.336587 3.133240 35 1 0 -0.299873 10.041785 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602992 9.983522 38 1 0 1.205104 5.356367 12.040292 39 1 0 0.594260 6.212617 14.258579 40 1 0 0.635109 10.238382 12.727928 41 1 0 1.248121 9.369638 10.485586 42 1 0 4.649536 8.594089 4.953661 43 1 0 4.966921 6.935407 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575772 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931178 8.470072 7.353274 7.243705 27 C 6.089553 12.109517 9.480971 8.694654 8.577720 28 C 6.799367 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372437 8.115913 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968198 8.861054 7.200733 7.077792 39 H 6.775662 12.967307 10.509123 9.480374 9.347535 40 H 7.177183 11.725259 8.239670 9.071439 9.014635 41 H 4.982830 9.439211 5.971163 6.622273 6.600852 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907106 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484354 3.731347 4.842387 27 C 12.654084 11.772823 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140500 4.228176 3.520372 30 C 10.846862 9.624841 8.788622 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348815 7.729696 38 H 11.179927 10.610666 9.459435 4.089912 5.640755 39 H 13.449845 12.676767 11.608867 5.838483 3.496053 40 H 12.714395 11.289559 10.589818 4.864373 3.502419 41 H 10.255164 8.880065 8.148475 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035715 8.145389 7.335103 8.309312 27 C 12.818396 11.359405 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713243 7.960497 8.632861 30 C 10.779409 9.622684 7.370885 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524373 9.870843 8.192014 7.386673 8.451992 39 H 13.684381 12.143333 10.262606 9.484601 10.438854 40 H 12.512095 11.533161 9.161727 8.448413 8.997727 41 H 10.077009 9.081148 6.733447 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050942 10.091723 10.432531 9.805124 8.779327 27 C 10.277081 11.255684 11.504888 10.834540 9.862496 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378017 10.343707 9.514393 8.658689 30 C 8.234575 9.107466 9.142510 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098347 10.206133 10.684452 10.143433 9.078610 39 H 11.160910 12.163142 12.472109 11.843013 10.861084 40 H 9.972171 10.691155 10.516769 9.626180 8.858102 41 H 7.563338 8.369355 8.292358 7.409970 6.523689 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723820 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813038 14.034329 13.027061 11.697845 33 H 9.559090 10.911660 11.471527 10.771613 9.400150 34 H 9.041994 10.324280 10.700812 9.861375 8.512461 35 H 11.271552 12.297741 12.209851 11.065954 9.919751 36 H 6.274999 7.346105 7.333727 6.231868 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342156 9.491167 9.599411 8.570652 7.283327 43 H 7.720246 8.969586 9.325621 8.504986 7.178294 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564333 9.291072 8.960893 11.552676 39 H 2.677953 14.697654 11.630434 11.140938 13.266518 40 H 2.681273 13.366636 11.397676 10.371528 11.180625 41 H 4.606705 10.950700 8.969353 7.953768 9.056022 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518644 10.425842 8.902727 43 H 3.318123 6.060722 7.688002 9.794575 9.031575 41 42 43 41 H 0.000000 42 H 6.540130 0.000000 43 H 6.661177 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282523386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2515 1758. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000171 -0.000000037 -0.000000147 2 9 -0.000000492 0.000000206 0.000000231 3 9 -0.000000333 0.000000111 0.000000038 4 8 -0.000000117 0.000000108 -0.000000140 5 1 -0.000000091 0.000000093 -0.000000059 6 7 -0.000000425 0.000000392 -0.000000360 7 7 -0.000000423 0.000000348 -0.000000224 8 7 -0.000000299 0.000000276 -0.000000270 9 7 0.000000172 -0.000000125 0.000000006 10 7 0.000000769 -0.000000575 0.000000287 11 6 -0.000000495 0.000000427 -0.000000290 12 6 -0.000000306 0.000000326 -0.000000328 13 6 -0.000000169 0.000000199 -0.000000209 14 6 -0.000000159 0.000000103 -0.000000042 15 6 -0.000000279 0.000000185 0.000000040 16 6 -0.000000359 0.000000155 0.000000052 17 6 -0.000000461 0.000000129 0.000000181 18 6 -0.000000510 0.000000166 0.000000252 19 6 -0.000000412 0.000000183 0.000000269 20 6 -0.000000304 0.000000189 0.000000139 21 6 -0.000000062 0.000000043 0.000000011 22 6 0.000000089 -0.000000019 -0.000000038 23 6 0.000000310 -0.000000157 -0.000000082 24 6 0.000000291 -0.000000135 0.000000014 25 6 0.000000396 -0.000000246 0.000000063 26 6 0.000000528 -0.000000323 0.000000058 27 6 0.000000626 -0.000000381 0.000000106 28 6 0.000000593 -0.000000422 0.000000170 29 6 0.000000450 -0.000000375 0.000000222 30 6 0.000000351 -0.000000265 0.000000171 31 6 0.000000695 -0.000000513 0.000000226 32 1 -0.000000599 0.000000474 -0.000000291 33 1 -0.000000214 0.000000291 -0.000000381 34 1 -0.000000296 0.000000161 0.000000026 35 1 -0.000000598 0.000000198 0.000000344 36 1 -0.000000080 0.000000017 0.000000032 37 1 0.000000396 -0.000000209 -0.000000092 38 1 0.000000565 -0.000000323 -0.000000033 39 1 0.000000735 -0.000000453 0.000000066 40 1 0.000000425 -0.000000382 0.000000278 41 1 0.000000253 -0.000000232 0.000000179 42 1 -0.000000222 0.000000203 -0.000000175 43 1 -0.000000108 0.000000190 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 183 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.68D-11 DEPred=-8.22D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.98504289D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00004 0.07005 D82 -3.07188 0.00000 0.00000 0.00004 0.00004 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.569987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322857 7.730768 2 9 0 -0.341228 7.440029 1.383429 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734677 5.741374 4.992847 6 7 0 5.232844 6.059818 1.634854 7 7 0 4.966881 8.136985 2.516461 8 7 0 4.760960 7.180737 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068938 9.176324 15.990335 11 6 0 5.244872 7.411617 1.444664 12 6 0 4.921524 5.954213 2.915366 13 6 0 4.395558 7.545131 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418091 3.178642 17 6 0 0.434396 8.130216 2.248609 18 6 0 0.408396 9.530912 2.237431 19 6 0 1.238093 10.186559 3.120791 20 6 0 2.025781 9.511054 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079018 6.425114 12.174349 27 6 0 0.735774 6.900972 13.432924 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760012 9.173032 12.568954 30 6 0 1.102803 8.687297 11.314403 31 6 0 0.218821 8.776014 14.936417 32 1 0 5.470381 7.872756 0.493103 33 1 0 4.800214 5.041081 3.478766 34 1 0 1.170409 6.336597 3.133238 35 1 0 -0.299856 10.041805 1.588198 36 1 0 2.529010 8.913009 6.599092 37 1 0 1.589665 4.602993 9.983520 38 1 0 1.205185 5.356374 12.040310 39 1 0 0.594338 6.212622 14.258598 40 1 0 0.635032 10.238375 12.727911 41 1 0 1.248045 9.369632 10.485569 42 1 0 4.649541 8.594079 4.953664 43 1 0 4.966916 6.935394 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235571 4.859496 7 N 6.549108 5.472251 3.696689 4.043655 4.724255 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615455 11.772741 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112433 4.933777 4.880473 25 C 4.013218 9.846908 7.108284 6.396277 6.319814 26 C 4.708112 10.931199 8.470070 7.353274 7.243712 27 C 6.089552 12.109535 9.480970 8.694655 8.577725 28 C 6.799367 12.318278 9.330441 9.185359 9.085955 29 C 6.343519 11.372423 8.115918 8.444486 8.373987 30 C 5.031517 10.112623 6.916205 7.057577 7.002842 31 C 8.226834 13.630187 10.573418 10.612740 10.506257 32 H 8.350511 5.895315 5.523904 5.657920 6.224626 33 H 5.003927 6.048125 5.638171 2.759277 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968232 8.861049 7.200733 7.077805 39 H 6.775662 12.967335 10.509121 9.480374 9.347544 40 H 7.177182 11.725234 8.239677 9.071438 9.014624 41 H 4.982830 9.439180 5.971170 6.622272 6.600838 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596371 5.630290 12.992334 17 C 5.261972 4.540398 4.593924 6.680200 13.790675 18 C 5.973851 4.775006 5.096956 6.927521 13.765753 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842387 27 C 12.654076 11.772814 10.752127 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624849 8.788631 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677018 6.109494 7.846723 14.429967 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729693 38 H 11.179910 10.610648 9.459415 4.089910 5.640755 39 H 13.449833 12.676754 11.608853 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255177 8.880082 8.148493 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548016 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552214 10.035704 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504705 28 C 13.087448 11.803321 9.640252 8.875935 9.654964 29 C 12.122969 10.994124 8.713252 7.960499 8.632858 30 C 10.779417 9.622692 7.370895 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524356 9.870825 8.191992 7.386669 8.452001 39 H 13.684368 12.143320 10.262590 9.484599 10.438862 40 H 12.512108 11.533174 9.161743 8.448417 8.997721 41 H 10.077024 9.081163 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514918 4.320933 23 C 6.514690 7.713446 8.313157 7.841736 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174700 8.480115 7.460699 26 C 9.050954 10.091740 10.432547 9.805136 8.779333 27 C 10.277092 11.255699 11.504904 10.834551 9.862502 28 C 10.513570 11.392127 11.470917 10.709936 9.815247 29 C 9.562299 10.378007 10.343698 9.514389 8.658688 30 C 8.234566 9.107454 9.142500 8.330748 7.408468 31 C 11.875218 12.706061 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098367 10.206161 10.684478 10.143450 9.078618 39 H 11.160926 12.163165 12.472132 11.843029 10.861092 40 H 9.972157 10.691135 10.516751 9.626169 8.858098 41 H 7.563319 8.369330 8.292334 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250960 8.699097 34 H 3.901881 4.645474 6.324650 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563091 13.813031 14.034329 13.027068 11.697852 33 H 9.559080 10.911651 11.471526 10.771619 9.400157 34 H 9.042006 10.324290 10.700812 9.861366 8.512451 35 H 11.271572 12.297759 12.209856 11.065943 9.919738 36 H 6.274997 7.346104 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599411 8.570664 7.283340 43 H 7.720227 8.969570 9.325620 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274454 3.869527 0.000000 35 H 13.418129 6.260962 7.388654 4.275206 0.000000 36 H 8.652556 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761939 7.267143 7.078667 10.180000 38 H 4.588496 12.564317 9.291053 8.960914 11.552707 39 H 2.677953 14.697642 11.630420 11.140954 13.266546 40 H 2.681273 13.366649 11.397688 10.371512 11.180602 41 H 4.606705 10.950714 8.969367 7.953748 9.055994 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518619 10.425823 8.902748 43 H 3.318124 6.060720 7.687969 9.794551 9.031598 41 42 43 41 H 0.000000 42 H 6.540155 0.000000 43 H 6.661206 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282363537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 977 537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2168 431. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000152 -0.000000057 -0.000000101 2 9 -0.000000507 0.000000188 0.000000211 3 9 -0.000000248 0.000000170 0.000000098 4 8 -0.000000077 0.000000132 -0.000000130 5 1 -0.000000121 0.000000081 -0.000000059 6 7 -0.000000375 0.000000415 -0.000000362 7 7 -0.000000419 0.000000351 -0.000000243 8 7 -0.000000268 0.000000293 -0.000000268 9 7 0.000000162 -0.000000101 0.000000040 10 7 0.000000773 -0.000000574 0.000000286 11 6 -0.000000528 0.000000412 -0.000000287 12 6 -0.000000347 0.000000312 -0.000000349 13 6 -0.000000221 0.000000185 -0.000000195 14 6 -0.000000157 0.000000186 -0.000000159 15 6 -0.000000265 0.000000039 0.000000071 16 6 -0.000000298 0.000000175 0.000000103 17 6 -0.000000436 0.000000282 0.000000205 18 6 -0.000000489 0.000000194 0.000000296 19 6 -0.000000537 0.000000125 0.000000122 20 6 -0.000000381 0.000000128 0.000000114 21 6 -0.000000041 0.000000040 -0.000000065 22 6 0.000000069 -0.000000048 0.000000019 23 6 0.000000315 -0.000000151 -0.000000074 24 6 0.000000293 -0.000000202 0.000000027 25 6 0.000000389 -0.000000266 0.000000058 26 6 0.000000535 -0.000000333 0.000000008 27 6 0.000000618 -0.000000442 0.000000089 28 6 0.000000588 -0.000000428 0.000000189 29 6 0.000000468 -0.000000327 0.000000201 30 6 0.000000377 -0.000000295 0.000000130 31 6 0.000000675 -0.000000487 0.000000293 32 1 -0.000000599 0.000000469 -0.000000283 33 1 -0.000000214 0.000000282 -0.000000374 34 1 -0.000000301 0.000000166 0.000000021 35 1 -0.000000556 0.000000163 0.000000383 36 1 -0.000000088 0.000000049 0.000000047 37 1 0.000000409 -0.000000172 -0.000000123 38 1 0.000000543 -0.000000300 -0.000000028 39 1 0.000000720 -0.000000459 0.000000079 40 1 0.000000434 -0.000000358 0.000000288 41 1 0.000000266 -0.000000222 0.000000180 42 1 -0.000000221 0.000000201 -0.000000179 43 1 -0.000000089 0.000000181 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000019 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= -1.27D-11 DEPred=-2.57D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.78862017D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00007 -0.00007 -3.08222 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05907 D81 0.07005 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.042242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341230 7.439993 1.383433 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232855 6.059836 1.634853 7 7 0 4.966875 8.137002 2.516457 8 7 0 4.760963 7.180754 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244870 7.411635 1.444662 12 6 0 4.921536 5.954231 2.915366 13 6 0 4.395559 7.545147 4.819533 14 6 0 2.882910 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178644 17 6 0 0.434388 8.130189 2.248611 18 6 0 0.408373 9.530885 2.237432 19 6 0 1.238064 10.186542 3.120790 20 6 0 2.025761 9.511046 4.009956 21 6 0 2.528754 7.836985 6.469165 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078941 6.425108 12.174331 27 6 0 0.735698 6.900968 13.432906 28 6 0 0.573060 8.281290 13.638889 29 6 0 0.760089 9.173039 12.568971 30 6 0 1.102879 8.687303 11.314420 31 6 0 0.218824 8.776018 14.936416 32 1 0 5.470375 7.872775 0.493099 33 1 0 4.800235 5.041098 3.478768 34 1 0 1.170421 6.336580 3.133241 35 1 0 -0.299885 10.041770 1.588200 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205041 5.356362 12.040278 39 1 0 0.594201 6.212614 14.258566 40 1 0 0.635169 10.238387 12.727941 41 1 0 1.248179 9.369642 10.485599 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966924 6.935418 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386943 14.712260 11.615450 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051496 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108282 6.396277 6.319814 26 C 4.708113 10.931165 8.470073 7.353274 7.243700 27 C 6.089553 12.109505 9.480972 8.694654 8.577716 28 C 6.799368 12.318276 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115910 8.444487 8.373999 30 C 5.031517 10.112652 6.916198 7.057578 7.002855 31 C 8.226835 13.630186 10.573413 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003929 6.048122 5.638171 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725528 5.255364 5.120913 38 H 4.417922 10.968173 8.861057 7.200733 7.077782 39 H 6.775663 12.967287 10.509125 9.480374 9.347529 40 H 7.177183 11.725282 8.239664 9.071439 9.014643 41 H 4.982831 9.439237 5.971157 6.622274 6.600862 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361111 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630289 12.992333 17 C 5.261972 4.540399 4.593924 6.680198 13.790674 18 C 5.973852 4.775008 5.096957 6.927519 13.765749 19 C 5.932627 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166728 21 C 5.817301 4.653853 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550884 9.484361 3.731348 4.842388 27 C 12.654089 11.772828 10.752142 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946390 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840128 4.845253 31 C 14.472378 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846720 14.429962 36 H 6.332068 4.818020 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179939 10.610679 9.459449 4.089914 5.640755 39 H 13.449854 12.676777 11.608877 5.838484 3.496053 40 H 12.714386 11.289548 10.589806 4.864372 3.502419 41 H 10.255153 8.880052 8.148462 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063232 7.018714 6.190330 7.090910 26 C 11.552230 10.035721 8.145398 7.335105 8.309308 27 C 12.818401 11.359410 9.380818 8.594377 9.504696 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122956 10.994111 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585090 7.301249 31 C 14.462023 13.213010 11.014149 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524385 9.870856 8.192030 7.386676 8.451985 39 H 13.684389 12.143343 10.262617 9.484603 10.438848 40 H 12.512085 11.533151 9.161714 8.448411 8.997732 41 H 10.076998 9.081135 6.733431 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543451 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841732 6.714586 24 C 6.613580 7.707739 8.078409 7.443877 6.350732 25 C 7.919943 8.925709 9.174695 8.480110 7.460696 26 C 9.050934 10.091713 10.432520 9.805117 8.779323 27 C 10.277075 11.255675 11.504879 10.834533 9.862493 28 C 10.513569 11.392124 11.470913 10.709931 9.815244 29 C 9.562314 10.378027 10.343716 9.514398 8.658690 30 C 8.234584 9.107477 9.142520 8.330760 7.408472 31 C 11.875217 12.706059 12.722812 11.943092 11.099226 32 H 5.078572 5.339405 5.604988 5.492789 5.188215 33 H 4.337882 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743557 38 H 9.098333 10.206114 10.684433 10.143422 9.078605 39 H 11.160899 12.163126 12.472093 11.843003 10.861079 40 H 9.972184 10.691172 10.516785 9.626189 8.858106 41 H 7.563355 8.369377 8.292378 7.409983 6.523695 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250962 8.699099 34 H 3.901882 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813044 14.034329 13.027055 11.697840 33 H 9.559097 10.911665 11.471527 10.771607 9.400143 34 H 9.041987 10.324273 10.700813 9.861383 8.512470 35 H 11.271539 12.297729 12.209850 11.065965 9.919763 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599411 8.570643 7.283317 43 H 7.720258 8.969596 9.325621 8.504975 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418124 6.260965 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564344 9.291085 8.960878 11.552653 39 H 2.677953 14.697662 11.630444 11.140927 13.266499 40 H 2.681273 13.366626 11.397666 10.371541 11.180645 41 H 4.606705 10.950690 8.969341 7.953785 9.056047 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805171 4.304103 4.962841 2.481652 42 H 2.702925 7.112742 8.518663 10.425855 8.902710 43 H 3.318123 6.060723 7.688026 9.794591 9.031557 41 42 43 41 H 0.000000 42 H 6.540109 0.000000 43 H 6.661154 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282524486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000058 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 333. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2847 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 333. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1969 1862. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000000036 -0.000000132 2 9 -0.000000495 0.000000206 0.000000235 3 9 -0.000000348 0.000000117 0.000000045 4 8 -0.000000147 0.000000116 -0.000000151 5 1 -0.000000083 0.000000088 -0.000000059 6 7 -0.000000513 0.000000397 -0.000000365 7 7 -0.000000427 0.000000348 -0.000000215 8 7 -0.000000361 0.000000276 -0.000000234 9 7 0.000000161 -0.000000127 0.000000055 10 7 0.000000766 -0.000000575 0.000000290 11 6 -0.000000435 0.000000401 -0.000000299 12 6 -0.000000211 0.000000331 -0.000000342 13 6 -0.000000161 0.000000220 -0.000000222 14 6 -0.000000130 0.000000024 0.000000003 15 6 -0.000000298 0.000000281 0.000000017 16 6 -0.000000388 0.000000134 0.000000057 17 6 -0.000000467 0.000000048 0.000000157 18 6 -0.000000523 0.000000175 0.000000227 19 6 -0.000000339 0.000000217 0.000000354 20 6 -0.000000300 0.000000176 0.000000102 21 6 -0.000000059 0.000000040 0.000000024 22 6 0.000000092 -0.000000028 -0.000000073 23 6 0.000000295 -0.000000122 -0.000000061 24 6 0.000000288 -0.000000163 -0.000000029 25 6 0.000000408 -0.000000263 0.000000080 26 6 0.000000526 -0.000000307 0.000000047 27 6 0.000000645 -0.000000401 0.000000085 28 6 0.000000595 -0.000000419 0.000000166 29 6 0.000000445 -0.000000375 0.000000197 30 6 0.000000343 -0.000000275 0.000000178 31 6 0.000000692 -0.000000509 0.000000230 32 1 -0.000000602 0.000000481 -0.000000293 33 1 -0.000000213 0.000000295 -0.000000382 34 1 -0.000000290 0.000000157 0.000000029 35 1 -0.000000624 0.000000217 0.000000324 36 1 -0.000000070 0.000000023 0.000000026 37 1 0.000000393 -0.000000186 -0.000000101 38 1 0.000000579 -0.000000318 -0.000000032 39 1 0.000000737 -0.000000451 0.000000069 40 1 0.000000419 -0.000000379 0.000000280 41 1 0.000000245 -0.000000231 0.000000181 42 1 -0.000000213 0.000000212 -0.000000166 43 1 -0.000000115 0.000000187 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 Search for a local minimum. Step number 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= 2.32D-11 DEPred=-8.04D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.04246613D-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: 0.42193 0.57807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 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-0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.003726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322857 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915618 10.185427 4.810312 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059825 1.634853 7 7 0 4.966878 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244871 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130205 2.248610 18 6 0 0.408386 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078985 6.425111 12.174341 27 6 0 0.735742 6.900970 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760044 9.173035 12.568961 30 6 0 1.102835 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872764 0.493101 33 1 0 4.800223 5.041088 3.478767 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299869 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205124 5.356369 12.040296 39 1 0 0.594280 6.212618 14.258584 40 1 0 0.635090 10.238380 12.727924 41 1 0 1.248101 9.369636 10.485582 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698569 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470072 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694654 8.577721 28 C 6.799367 12.318276 9.330440 9.185359 9.085956 29 C 6.343519 11.372434 8.115915 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255364 5.120913 38 H 4.417921 10.968207 8.861053 7.200733 7.077795 39 H 6.775662 12.967315 10.509122 9.480374 9.347538 40 H 7.177183 11.725254 8.239671 9.071439 9.014632 41 H 4.982830 9.439204 5.971165 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775007 5.096957 6.927520 13.765751 19 C 5.932626 4.297656 4.643828 6.191729 12.975131 20 C 5.276117 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381713 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842388 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946399 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348815 7.729696 38 H 11.179922 10.610661 9.459430 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496053 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524368 9.870838 8.192008 7.386672 8.451994 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533164 9.161731 8.448414 8.997725 41 H 10.077013 9.081151 6.733453 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091728 10.432536 9.805127 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815246 29 C 9.562305 10.378015 10.343705 9.514392 8.658689 30 C 8.234573 9.107463 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722814 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098352 10.206141 10.684459 10.143438 9.078612 39 H 11.160915 12.163148 12.472115 11.843018 10.861086 40 H 9.972168 10.691150 10.516765 9.626177 8.858102 41 H 7.563334 8.369350 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324648 6.650969 8.023771 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559087 10.911657 11.471526 10.771614 9.400151 34 H 9.041998 10.324283 10.700812 9.861373 8.512459 35 H 11.271558 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491164 9.599411 8.570655 7.283330 43 H 7.720241 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418127 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078666 10.179997 38 H 4.588495 12.564329 9.291067 8.960899 11.552684 39 H 2.677953 14.697651 11.630430 11.140943 13.266526 40 H 2.681273 13.366639 11.397679 10.371524 11.180620 41 H 4.606705 10.950704 8.969356 7.953763 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518637 10.425837 8.902732 43 H 3.318123 6.060721 7.687993 9.794568 9.031580 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282368858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000053 -0.000000133 2 9 -0.000000498 0.000000198 0.000000227 3 9 -0.000000227 0.000000197 0.000000127 4 8 -0.000000101 0.000000148 -0.000000135 5 1 -0.000000115 0.000000073 -0.000000059 6 7 -0.000000419 0.000000410 -0.000000379 7 7 -0.000000428 0.000000328 -0.000000229 8 7 -0.000000296 0.000000309 -0.000000262 9 7 0.000000168 -0.000000074 0.000000015 10 7 0.000000772 -0.000000574 0.000000288 11 6 -0.000000494 0.000000416 -0.000000284 12 6 -0.000000302 0.000000323 -0.000000335 13 6 -0.000000219 0.000000195 -0.000000205 14 6 -0.000000143 0.000000164 -0.000000116 15 6 -0.000000293 0.000000064 0.000000037 16 6 -0.000000315 0.000000186 0.000000103 17 6 -0.000000415 0.000000284 0.000000212 18 6 -0.000000486 0.000000193 0.000000300 19 6 -0.000000533 0.000000080 0.000000127 20 6 -0.000000415 0.000000104 0.000000067 21 6 -0.000000037 0.000000029 -0.000000061 22 6 0.000000076 -0.000000036 -0.000000015 23 6 0.000000310 -0.000000172 -0.000000064 24 6 0.000000289 -0.000000189 0.000000018 25 6 0.000000391 -0.000000263 0.000000081 26 6 0.000000523 -0.000000329 0.000000041 27 6 0.000000619 -0.000000409 0.000000094 28 6 0.000000586 -0.000000425 0.000000200 29 6 0.000000461 -0.000000348 0.000000223 30 6 0.000000369 -0.000000272 0.000000144 31 6 0.000000688 -0.000000505 0.000000242 32 1 -0.000000600 0.000000472 -0.000000285 33 1 -0.000000214 0.000000280 -0.000000374 34 1 -0.000000297 0.000000172 0.000000024 35 1 -0.000000553 0.000000162 0.000000389 36 1 -0.000000083 0.000000039 0.000000046 37 1 0.000000398 -0.000000196 -0.000000101 38 1 0.000000552 -0.000000317 -0.000000034 39 1 0.000000721 -0.000000457 0.000000071 40 1 0.000000434 -0.000000364 0.000000284 41 1 0.000000265 -0.000000221 0.000000174 42 1 -0.000000215 0.000000197 -0.000000174 43 1 -0.000000093 0.000000181 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000019 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= -2.36D-11 DEPred=-1.00D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.97093042D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65158 0.34842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 -0.00000 0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 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-0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.129208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322857 7.730770 2 9 0 -0.341230 7.440007 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992849 6 7 0 5.232851 6.059830 1.634853 7 7 0 4.966877 8.136996 2.516458 8 7 0 4.760962 7.180748 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411629 1.444662 12 6 0 4.921532 5.954224 2.915365 13 6 0 4.395560 7.545141 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989005 8.115131 4.089765 16 6 0 1.184002 7.418080 3.178644 17 6 0 0.434391 8.130199 2.248612 18 6 0 0.408381 9.530895 2.237433 19 6 0 1.238075 10.186548 3.120791 20 6 0 2.025769 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744786 5.481119 9.373388 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078969 6.425110 12.174338 27 6 0 0.735726 6.900970 13.432912 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760060 9.173037 12.568964 30 6 0 1.102851 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872768 0.493100 33 1 0 4.800228 5.041092 3.478766 34 1 0 1.170416 6.336586 3.133240 35 1 0 -0.299875 10.041783 1.588201 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589681 4.602991 9.983522 38 1 0 1.205095 5.356366 12.040290 39 1 0 0.594251 6.212617 14.258577 40 1 0 0.635118 10.238383 12.727929 41 1 0 1.248129 9.369638 10.485588 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966921 6.935408 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931176 8.470072 7.353274 7.243704 27 C 6.089553 12.109515 9.480971 8.694655 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112640 6.916200 7.057577 7.002850 31 C 8.226835 13.630184 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968194 8.861055 7.200733 7.077790 39 H 6.775663 12.967303 10.509123 9.480374 9.347534 40 H 7.177183 11.725262 8.239669 9.071439 9.014636 41 H 4.982830 9.439214 5.971162 6.622273 6.600853 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083216 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484355 3.731347 4.842388 27 C 12.654085 11.772824 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216903 10.946396 10.140499 4.228176 3.520372 30 C 10.846861 9.624840 8.788621 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179929 10.610668 9.459437 4.089912 5.640755 39 H 13.449847 12.676768 11.608869 5.838483 3.496053 40 H 12.714394 11.289558 10.589816 4.864373 3.502419 41 H 10.255162 8.880063 8.148474 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552224 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380812 8.594377 9.504699 28 C 13.087448 11.803322 9.640253 8.875935 9.654962 29 C 12.122961 10.994116 8.713242 7.960497 8.632861 30 C 10.779408 9.622684 7.370884 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524375 9.870845 8.192016 7.386674 8.451991 39 H 13.684382 12.143335 10.262608 9.484601 10.438853 40 H 12.512093 11.533160 9.161725 8.448413 8.997727 41 H 10.077007 9.081146 6.733445 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432529 9.805123 8.779326 27 C 10.277080 11.255682 11.504887 10.834538 9.862496 28 C 10.513568 11.392123 11.470913 10.709932 9.815244 29 C 9.562307 10.378018 10.343707 9.514393 8.658689 30 C 8.234576 9.107467 9.142511 8.330754 7.408470 31 C 11.875216 12.706058 12.722811 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098345 10.206130 10.684449 10.143431 9.078609 39 H 11.160908 12.163139 12.472106 11.843012 10.861083 40 H 9.972173 10.691157 10.516771 9.626180 8.858102 41 H 7.563340 8.369358 8.292360 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808249 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654014 7.250963 8.699099 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697844 33 H 9.559092 10.911661 11.471527 10.771612 9.400149 34 H 9.041993 10.324278 10.700811 9.861376 8.512462 35 H 11.271549 12.297738 12.209850 11.065955 9.919751 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491168 9.599412 8.570651 7.283326 43 H 7.720248 8.969588 9.325621 8.504985 7.178292 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418124 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564335 9.291075 8.960891 11.552672 39 H 2.677953 14.697655 11.630436 11.140936 13.266515 40 H 2.681273 13.366634 11.397675 10.371529 11.180627 41 H 4.606705 10.950699 8.969352 7.953770 9.056025 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518647 10.425844 8.902725 43 H 3.318123 6.060723 7.688006 9.794578 9.031573 41 42 43 41 H 0.000000 42 H 6.540127 0.000000 43 H 6.661174 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282519131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2470 2247. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000166 -0.000000029 -0.000000133 2 9 -0.000000511 0.000000187 0.000000209 3 9 -0.000000339 0.000000104 0.000000034 4 8 -0.000000122 0.000000110 -0.000000136 5 1 -0.000000087 0.000000093 -0.000000060 6 7 -0.000000421 0.000000395 -0.000000356 7 7 -0.000000427 0.000000348 -0.000000219 8 7 -0.000000295 0.000000278 -0.000000271 9 7 0.000000171 -0.000000128 0.000000020 10 7 0.000000768 -0.000000572 0.000000295 11 6 -0.000000495 0.000000418 -0.000000295 12 6 -0.000000309 0.000000326 -0.000000333 13 6 -0.000000171 0.000000210 -0.000000203 14 6 -0.000000169 0.000000103 -0.000000045 15 6 -0.000000274 0.000000204 0.000000040 16 6 -0.000000337 0.000000145 0.000000080 17 6 -0.000000465 0.000000116 0.000000180 18 6 -0.000000520 0.000000182 0.000000237 19 6 -0.000000388 0.000000214 0.000000297 20 6 -0.000000298 0.000000166 0.000000143 21 6 -0.000000060 0.000000042 0.000000014 22 6 0.000000090 -0.000000026 -0.000000050 23 6 0.000000311 -0.000000149 -0.000000079 24 6 0.000000290 -0.000000151 0.000000009 25 6 0.000000395 -0.000000249 0.000000063 26 6 0.000000527 -0.000000325 0.000000052 27 6 0.000000623 -0.000000375 0.000000104 28 6 0.000000590 -0.000000416 0.000000179 29 6 0.000000452 -0.000000380 0.000000230 30 6 0.000000354 -0.000000268 0.000000172 31 6 0.000000701 -0.000000524 0.000000198 32 1 -0.000000599 0.000000475 -0.000000291 33 1 -0.000000213 0.000000295 -0.000000384 34 1 -0.000000297 0.000000159 0.000000022 35 1 -0.000000607 0.000000203 0.000000335 36 1 -0.000000079 0.000000011 0.000000031 37 1 0.000000398 -0.000000193 -0.000000101 38 1 0.000000565 -0.000000316 -0.000000033 39 1 0.000000734 -0.000000453 0.000000063 40 1 0.000000427 -0.000000384 0.000000276 41 1 0.000000253 -0.000000233 0.000000181 42 1 -0.000000224 0.000000196 -0.000000176 43 1 -0.000000107 0.000000189 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000306 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 0.000000014 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= -6.82D-12 DEPred=-2.13D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.59952483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 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0.00003 0.00003 0.07004 D82 -3.07188 0.00000 0.00000 0.00003 0.00003 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.433529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177171 5.322857 7.730768 2 9 0 -0.341229 7.440021 1.383430 3 9 0 2.915624 10.185426 4.810313 4 8 0 2.685854 5.923681 5.016326 5 1 0 1.734681 5.741373 4.992848 6 7 0 5.232847 6.059822 1.634853 7 7 0 4.966880 8.136989 2.516460 8 7 0 4.760961 7.180741 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068938 9.176325 15.990335 11 6 0 5.244871 7.411621 1.444664 12 6 0 4.921526 5.954217 2.915366 13 6 0 4.395559 7.545134 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089764 16 6 0 1.184001 7.418088 3.178643 17 6 0 0.434394 8.130210 2.248610 18 6 0 0.408391 9.530906 2.237432 19 6 0 1.238087 10.186556 3.120791 20 6 0 2.025777 9.511052 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079001 6.425113 12.174345 27 6 0 0.735758 6.900971 13.432920 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760028 9.173034 12.568958 30 6 0 1.102819 8.687299 11.314406 31 6 0 0.218822 8.776015 14.936416 32 1 0 5.470380 7.872760 0.493102 33 1 0 4.800219 5.041084 3.478766 34 1 0 1.170411 6.336594 3.133239 35 1 0 -0.299863 10.041797 1.588199 36 1 0 2.529008 8.913009 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205155 5.356371 12.040303 39 1 0 0.594309 6.212620 14.258591 40 1 0 0.635061 10.238378 12.727917 41 1 0 1.248073 9.369634 10.485575 42 1 0 4.649539 8.594083 4.953663 43 1 0 4.966917 6.935399 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235572 4.859495 7 N 6.549109 5.472252 3.696689 4.043655 4.724255 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712259 11.615454 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931191 8.470071 7.353274 7.243709 27 C 6.089552 12.109528 9.480971 8.694654 8.577723 28 C 6.799367 12.318277 9.330440 9.185359 9.085955 29 C 6.343519 11.372428 8.115916 8.444486 8.373989 30 C 5.031517 10.112629 6.916204 7.057577 7.002845 31 C 8.226834 13.630186 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003928 6.048125 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968219 8.861051 7.200733 7.077800 39 H 6.775662 12.967325 10.509122 9.480374 9.347541 40 H 7.177182 11.725243 8.239674 9.071438 9.014628 41 H 4.982830 9.439191 5.971167 6.622273 6.600843 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191729 12.975132 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334406 10.550870 9.484347 3.731346 4.842387 27 C 12.654079 11.772817 10.752130 4.874925 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216908 10.946402 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788628 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846722 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348815 7.729695 38 H 11.179916 10.610655 9.459423 4.089910 5.640755 39 H 13.449837 12.676759 11.608858 5.838482 3.496052 40 H 12.714403 11.289568 10.589827 4.864374 3.502419 41 H 10.255172 8.880075 8.148486 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552217 10.035708 8.145382 7.335102 8.309316 27 C 12.818391 11.359399 9.380805 8.594375 9.504703 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122966 10.994121 8.713249 7.960498 8.632859 30 C 10.779414 9.622689 7.370891 6.585092 7.301243 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776843 3.834807 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524362 9.870831 8.192000 7.386670 8.451998 39 H 13.684373 12.143325 10.262596 9.484600 10.438859 40 H 12.512103 11.533169 9.161737 8.448415 8.997723 41 H 10.077018 9.081157 6.733460 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050949 10.091734 10.432541 9.805131 8.779330 27 C 10.277088 11.255694 11.504898 10.834547 9.862500 28 C 10.513569 11.392126 11.470916 10.709935 9.815246 29 C 9.562301 10.378010 10.343701 9.514390 8.658688 30 C 8.234570 9.107459 9.142504 8.330750 7.408468 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854200 7.743559 38 H 9.098360 10.206150 10.684468 10.143444 9.078615 39 H 11.160920 12.163156 12.472123 11.843023 10.861089 40 H 9.972162 10.691142 10.516757 9.626173 8.858100 41 H 7.563326 8.369340 8.292343 7.409960 6.523685 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563094 13.813034 14.034329 13.027065 11.697850 33 H 9.559084 10.911654 11.471526 10.771617 9.400154 34 H 9.042002 10.324286 10.700812 9.861369 8.512455 35 H 11.271565 12.297752 12.209854 11.065947 9.919743 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342147 9.491159 9.599411 8.570659 7.283335 43 H 7.720234 8.969576 9.325620 8.504994 7.178303 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869527 0.000000 35 H 13.418128 6.260963 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267144 7.078666 10.179998 38 H 4.588495 12.564323 9.291060 8.960906 11.552696 39 H 2.677953 14.697647 11.630425 11.140948 13.266536 40 H 2.681273 13.366644 11.397684 10.371518 11.180611 41 H 4.606705 10.950709 8.969362 7.953755 9.056005 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518628 10.425830 8.902740 43 H 3.318124 6.060721 7.687981 9.794560 9.031589 41 42 43 41 H 0.000000 42 H 6.540146 0.000000 43 H 6.661195 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282472126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2130 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000157 -0.000000054 -0.000000112 2 9 -0.000000497 0.000000199 0.000000225 3 9 -0.000000257 0.000000167 0.000000092 4 8 -0.000000085 0.000000127 -0.000000131 5 1 -0.000000118 0.000000081 -0.000000059 6 7 -0.000000388 0.000000409 -0.000000367 7 7 -0.000000421 0.000000340 -0.000000235 8 7 -0.000000279 0.000000295 -0.000000265 9 7 0.000000160 -0.000000095 0.000000038 10 7 0.000000772 -0.000000575 0.000000286 11 6 -0.000000518 0.000000420 -0.000000292 12 6 -0.000000334 0.000000321 -0.000000340 13 6 -0.000000208 0.000000185 -0.000000205 14 6 -0.000000155 0.000000177 -0.000000127 15 6 -0.000000278 0.000000066 0.000000053 16 6 -0.000000316 0.000000183 0.000000088 17 6 -0.000000431 0.000000257 0.000000204 18 6 -0.000000492 0.000000177 0.000000293 19 6 -0.000000518 0.000000127 0.000000142 20 6 -0.000000378 0.000000131 0.000000110 21 6 -0.000000041 0.000000036 -0.000000056 22 6 0.000000077 -0.000000049 -0.000000001 23 6 0.000000313 -0.000000156 -0.000000079 24 6 0.000000292 -0.000000189 0.000000026 25 6 0.000000391 -0.000000264 0.000000063 26 6 0.000000532 -0.000000332 0.000000026 27 6 0.000000621 -0.000000426 0.000000091 28 6 0.000000589 -0.000000429 0.000000190 29 6 0.000000462 -0.000000338 0.000000207 30 6 0.000000370 -0.000000284 0.000000138 31 6 0.000000680 -0.000000493 0.000000277 32 1 -0.000000599 0.000000470 -0.000000285 33 1 -0.000000215 0.000000281 -0.000000373 34 1 -0.000000300 0.000000167 0.000000022 35 1 -0.000000561 0.000000169 0.000000379 36 1 -0.000000086 0.000000044 0.000000044 37 1 0.000000404 -0.000000183 -0.000000113 38 1 0.000000548 -0.000000307 -0.000000030 39 1 0.000000722 -0.000000458 0.000000075 40 1 0.000000433 -0.000000361 0.000000286 41 1 0.000000265 -0.000000223 0.000000177 42 1 -0.000000219 0.000000203 -0.000000177 43 1 -0.000000094 0.000000183 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 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 0.000000015 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 3.09D-11 DEPred=-1.43D-12 R=-2.16D+01 Trust test=-2.16D+01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.89598229D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 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3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.713576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322857 7.730771 2 9 0 -0.341230 7.439997 1.383433 3 9 0 2.915607 10.185428 4.810311 4 8 0 2.685865 5.923681 5.016329 5 1 0 1.734694 5.741367 4.992850 6 7 0 5.232854 6.059834 1.634853 7 7 0 4.966875 8.137001 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244870 7.411634 1.444662 12 6 0 4.921534 5.954229 2.915365 13 6 0 4.395559 7.545145 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178644 17 6 0 0.434389 8.130192 2.248612 18 6 0 0.408376 9.530888 2.237433 19 6 0 1.238068 10.186544 3.120791 20 6 0 2.025764 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078949 6.425109 12.174333 27 6 0 0.735706 6.900968 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760080 9.173039 12.568969 30 6 0 1.102871 8.687302 11.314418 31 6 0 0.218823 8.776018 14.936416 32 1 0 5.470375 7.872773 0.493099 33 1 0 4.800233 5.041096 3.478767 34 1 0 1.170419 6.336582 3.133241 35 1 0 -0.299882 10.041774 1.588200 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205057 5.356363 12.040282 39 1 0 0.594216 6.212615 14.258569 40 1 0 0.635153 10.238386 12.727937 41 1 0 1.248164 9.369641 10.485596 42 1 0 4.649533 8.594095 4.953660 43 1 0 4.966923 6.935415 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712259 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263152 12 C 5.578371 5.678997 5.051496 3.068093 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931168 8.470073 7.353274 7.243701 27 C 6.089553 12.109508 9.480971 8.694654 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372446 8.115911 8.444486 8.373997 30 C 5.031517 10.112648 6.916198 7.057577 7.002854 31 C 8.226835 13.630185 10.573414 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048123 5.638171 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968179 8.861057 7.200733 7.077785 39 H 6.775663 12.967292 10.509124 9.480374 9.347530 40 H 7.177183 11.725276 8.239665 9.071439 9.014641 41 H 4.982830 9.439230 5.971159 6.622274 6.600859 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261972 4.540399 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932627 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550882 9.484360 3.731347 4.842388 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216900 10.946392 10.140495 4.228176 3.520372 30 C 10.846858 9.624836 8.788617 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246765 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179936 10.610676 9.459446 4.089913 5.640755 39 H 13.449852 12.676774 11.608875 5.838483 3.496053 40 H 12.714388 11.289551 10.589809 4.864372 3.502419 41 H 10.255156 8.880055 8.148465 2.473923 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035720 8.145396 7.335104 8.309309 27 C 12.818400 11.359409 9.380816 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122958 10.994112 8.713238 7.960496 8.632863 30 C 10.779405 9.622680 7.370879 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524382 9.870853 8.192026 7.386675 8.451987 39 H 13.684387 12.143341 10.262615 9.484603 10.438850 40 H 12.512087 11.533154 9.161717 8.448411 8.997731 41 H 10.077000 9.081139 6.733435 5.967469 6.559672 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313152 7.841733 6.714586 24 C 6.613580 7.707739 8.078409 7.443878 6.350732 25 C 7.919943 8.925709 9.174695 8.480110 7.460696 26 C 9.050936 10.091715 10.432523 9.805118 8.779324 27 C 10.277076 11.255677 11.504881 10.834534 9.862493 28 C 10.513568 11.392124 11.470912 10.709931 9.815244 29 C 9.562312 10.378024 10.343713 9.514397 8.658690 30 C 8.234581 9.107474 9.142517 8.330758 7.408471 31 C 11.875217 12.706059 12.722811 11.943092 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098336 10.206119 10.684438 10.143424 9.078606 39 H 11.160902 12.163130 12.472097 11.843005 10.861080 40 H 9.972181 10.691167 10.516781 9.626186 8.858105 41 H 7.563350 8.369371 8.292372 7.409979 6.523693 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250963 8.699100 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813042 14.034329 13.027057 11.697841 33 H 9.559096 10.911664 11.471527 10.771609 9.400145 34 H 9.041989 10.324275 10.700812 9.861381 8.512468 35 H 11.271542 12.297731 12.209850 11.065962 9.919759 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342164 9.491173 9.599411 8.570645 7.283319 43 H 7.720255 8.969594 9.325621 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564342 9.291082 8.960882 11.552659 39 H 2.677953 14.697660 11.630442 11.140930 13.266504 40 H 2.681273 13.366629 11.397669 10.371538 11.180639 41 H 4.606705 10.950693 8.969344 7.953780 9.056040 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518658 10.425852 8.902715 43 H 3.318123 6.060723 7.688020 9.794588 9.031562 41 42 43 41 H 0.000000 42 H 6.540115 0.000000 43 H 6.661160 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282586609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2931 2744. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000178 -0.000000037 -0.000000133 2 9 -0.000000499 0.000000201 0.000000227 3 9 -0.000000344 0.000000114 0.000000043 4 8 -0.000000135 0.000000113 -0.000000147 5 1 -0.000000087 0.000000090 -0.000000059 6 7 -0.000000484 0.000000397 -0.000000359 7 7 -0.000000426 0.000000355 -0.000000221 8 7 -0.000000339 0.000000276 -0.000000246 9 7 0.000000165 -0.000000127 0.000000047 10 7 0.000000767 -0.000000574 0.000000291 11 6 -0.000000455 0.000000404 -0.000000294 12 6 -0.000000240 0.000000323 -0.000000345 13 6 -0.000000168 0.000000217 -0.000000216 14 6 -0.000000140 0.000000047 -0.000000020 15 6 -0.000000285 0.000000252 0.000000029 16 6 -0.000000372 0.000000130 0.000000064 17 6 -0.000000472 0.000000079 0.000000159 18 6 -0.000000516 0.000000191 0.000000237 19 6 -0.000000364 0.000000192 0.000000326 20 6 -0.000000300 0.000000189 0.000000113 21 6 -0.000000059 0.000000040 0.000000017 22 6 0.000000086 -0.000000029 -0.000000056 23 6 0.000000299 -0.000000128 -0.000000061 24 6 0.000000288 -0.000000162 -0.000000019 25 6 0.000000405 -0.000000259 0.000000072 26 6 0.000000528 -0.000000313 0.000000041 27 6 0.000000638 -0.000000400 0.000000090 28 6 0.000000593 -0.000000417 0.000000169 29 6 0.000000449 -0.000000372 0.000000202 30 6 0.000000348 -0.000000276 0.000000173 31 6 0.000000692 -0.000000509 0.000000232 32 1 -0.000000601 0.000000478 -0.000000290 33 1 -0.000000213 0.000000295 -0.000000382 34 1 -0.000000292 0.000000156 0.000000027 35 1 -0.000000615 0.000000209 0.000000331 36 1 -0.000000073 0.000000027 0.000000029 37 1 0.000000395 -0.000000187 -0.000000103 38 1 0.000000573 -0.000000317 -0.000000032 39 1 0.000000735 -0.000000453 0.000000070 40 1 0.000000422 -0.000000379 0.000000280 41 1 0.000000248 -0.000000232 0.000000181 42 1 -0.000000216 0.000000211 -0.000000169 43 1 -0.000000111 0.000000186 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 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= -1.18D-11 DEPred=-3.71D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.60443627D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 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0.00007 0.00007 0.07006 D82 -3.07190 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.799931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177165 5.322856 7.730767 2 9 0 -0.341229 7.440032 1.383430 3 9 0 2.915632 10.185426 4.810314 4 8 0 2.685849 5.923681 5.016325 5 1 0 1.734676 5.741375 4.992847 6 7 0 5.232843 6.059816 1.634853 7 7 0 4.966882 8.136983 2.516461 8 7 0 4.760960 7.180735 3.466588 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176324 15.990335 11 6 0 5.244871 7.411616 1.444664 12 6 0 4.921523 5.954211 2.915366 13 6 0 4.395559 7.545129 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418093 3.178642 17 6 0 0.434396 8.130218 2.248610 18 6 0 0.408398 9.530914 2.237432 19 6 0 1.238096 10.186561 3.120792 20 6 0 2.025783 9.511055 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628071 6.824103 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079025 6.425114 12.174350 27 6 0 0.735781 6.900973 13.432925 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760004 9.173032 12.568953 30 6 0 1.102796 8.687297 11.314401 31 6 0 0.218820 8.776014 14.936416 32 1 0 5.470381 7.872755 0.493103 33 1 0 4.800213 5.041079 3.478766 34 1 0 1.170407 6.336599 3.133238 35 1 0 -0.299854 10.041808 1.588199 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589662 4.602993 9.983519 38 1 0 1.205199 5.356375 12.040312 39 1 0 0.594351 6.212623 14.258601 40 1 0 0.635019 10.238374 12.727908 41 1 0 1.248032 9.369632 10.485566 42 1 0 4.649542 8.594077 4.953664 43 1 0 4.966915 6.935392 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235571 4.859496 7 N 6.549108 5.472252 3.696689 4.043654 4.724255 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251600 10 N 9.386941 14.712258 11.615456 11.772741 11.661760 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.679001 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938092 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479231 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531001 17 C 6.400982 1.351476 4.116156 4.195008 3.863695 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097625 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931201 8.470070 7.353274 7.243712 27 C 6.089552 12.109537 9.480970 8.694655 8.577726 28 C 6.799367 12.318276 9.330441 9.185359 9.085955 29 C 6.343519 11.372419 8.115919 8.444486 8.373985 30 C 5.031517 10.112619 6.916206 7.057577 7.002840 31 C 8.226834 13.630185 10.573418 10.612740 10.506257 32 H 8.350511 5.895315 5.523903 5.657919 6.224626 33 H 5.003928 6.048127 5.638171 2.759277 3.490039 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228957 3.386123 3.642835 37 H 2.436854 9.259518 7.725529 5.255365 5.120913 38 H 4.417920 10.968237 8.861049 7.200733 7.077806 39 H 6.775662 12.967339 10.509121 9.480375 9.347546 40 H 7.177182 11.725228 8.239678 9.071438 9.014622 41 H 4.982830 9.439173 5.971172 6.622272 6.600836 42 H 4.952356 6.243892 2.357835 3.315273 4.078712 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412795 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907106 3.596371 5.630289 12.992333 17 C 5.261973 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775005 5.096956 6.927521 13.765752 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792824 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334401 10.550865 9.484342 3.731346 4.842387 27 C 12.654075 11.772813 10.752126 4.874925 3.516411 28 C 13.066959 11.959722 11.055563 5.079744 2.596641 29 C 12.216912 10.946406 10.140510 4.228178 3.520372 30 C 10.846870 9.624851 8.788633 2.840131 4.845253 31 C 14.472378 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833054 13.225164 35 H 6.816831 5.677018 6.109494 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729693 38 H 11.179907 10.610645 9.459412 4.089909 5.640755 39 H 13.449831 12.676752 11.608851 5.838482 3.496052 40 H 12.714409 11.289577 10.589835 4.864375 3.502419 41 H 10.255180 8.880085 8.148496 2.473928 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017121 43 H 3.995448 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552213 10.035703 8.145375 7.335101 8.309319 27 C 12.818387 11.359395 9.380800 8.594375 9.504706 28 C 13.087448 11.803322 9.640252 8.875936 9.654963 29 C 12.122970 10.994125 8.713254 7.960499 8.632857 30 C 10.779418 9.622693 7.370897 6.585093 7.301241 31 C 14.462024 13.213010 11.014151 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539626 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524354 9.870822 8.191988 7.386668 8.452002 39 H 13.684366 12.143318 10.262588 9.484598 10.438863 40 H 12.512110 11.533176 9.161746 8.448417 8.997719 41 H 10.077026 9.081165 6.733472 5.967475 6.559656 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313157 7.841736 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919944 8.925713 9.174699 8.480114 7.460699 26 C 9.050955 10.091742 10.432549 9.805137 8.779333 27 C 10.277093 11.255700 11.504905 10.834552 9.862503 28 C 10.513569 11.392126 11.470916 10.709936 9.815247 29 C 9.562296 10.378003 10.343695 9.514387 8.658687 30 C 8.234564 9.107451 9.142497 8.330746 7.408467 31 C 11.875217 12.706060 12.722815 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098370 10.206164 10.684481 10.143453 9.078619 39 H 11.160928 12.163167 12.472134 11.843031 10.861093 40 H 9.972153 10.691130 10.516746 9.626166 8.858097 41 H 7.563315 8.369325 8.292329 7.409951 6.523681 42 H 4.067385 5.029905 5.122782 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645473 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563090 13.813030 14.034329 13.027069 11.697853 33 H 9.559079 10.911650 11.471526 10.771621 9.400158 34 H 9.042007 10.324290 10.700811 9.861363 8.512448 35 H 11.271574 12.297761 12.209855 11.065940 9.919735 36 H 6.274996 7.346103 7.333729 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315830 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342140 9.491154 9.599412 8.570666 7.283342 43 H 7.720225 8.969569 9.325620 8.505001 7.178311 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869529 0.000000 35 H 13.418128 6.260962 7.388655 4.275206 0.000000 36 H 8.652556 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267144 7.078666 10.179999 38 H 4.588496 12.564315 9.291050 8.960917 11.552712 39 H 2.677953 14.697641 11.630418 11.140956 13.266550 40 H 2.681273 13.366651 11.397691 10.371508 11.180597 41 H 4.606705 10.950717 8.969370 7.953744 9.055988 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550281 6.340389 4.963044 4.307127 0.000000 41 H 4.117535 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518615 10.425821 8.902751 43 H 3.318124 6.060720 7.687965 9.794548 9.031602 41 42 43 41 H 0.000000 42 H 6.540160 0.000000 43 H 6.661211 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282298210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000057 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2883 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3240. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000144 -0.000000060 -0.000000098 2 9 -0.000000498 0.000000195 0.000000221 3 9 -0.000000218 0.000000188 0.000000113 4 8 -0.000000059 0.000000135 -0.000000124 5 1 -0.000000133 0.000000080 -0.000000060 6 7 -0.000000333 0.000000416 -0.000000367 7 7 -0.000000423 0.000000341 -0.000000243 8 7 -0.000000240 0.000000303 -0.000000280 9 7 0.000000158 -0.000000079 0.000000041 10 7 0.000000775 -0.000000575 0.000000284 11 6 -0.000000552 0.000000422 -0.000000286 12 6 -0.000000393 0.000000316 -0.000000341 13 6 -0.000000223 0.000000175 -0.000000195 14 6 -0.000000168 0.000000221 -0.000000194 15 6 -0.000000266 -0.000000020 0.000000074 16 6 -0.000000293 0.000000199 0.000000091 17 6 -0.000000416 0.000000339 0.000000227 18 6 -0.000000482 0.000000177 0.000000314 19 6 -0.000000586 0.000000087 0.000000065 20 6 -0.000000409 0.000000122 0.000000112 21 6 -0.000000034 0.000000041 -0.000000081 22 6 0.000000071 -0.000000064 0.000000025 23 6 0.000000323 -0.000000163 -0.000000087 24 6 0.000000298 -0.000000209 0.000000045 25 6 0.000000382 -0.000000265 0.000000056 26 6 0.000000534 -0.000000334 0.000000014 27 6 0.000000611 -0.000000444 0.000000091 28 6 0.000000588 -0.000000439 0.000000190 29 6 0.000000473 -0.000000318 0.000000207 30 6 0.000000382 -0.000000295 0.000000124 31 6 0.000000672 -0.000000483 0.000000303 32 1 -0.000000598 0.000000467 -0.000000283 33 1 -0.000000215 0.000000276 -0.000000371 34 1 -0.000000302 0.000000171 0.000000022 35 1 -0.000000537 0.000000150 0.000000399 36 1 -0.000000093 0.000000055 0.000000052 37 1 0.000000409 -0.000000178 -0.000000121 38 1 0.000000536 -0.000000300 -0.000000027 39 1 0.000000717 -0.000000458 0.000000079 40 1 0.000000437 -0.000000354 0.000000290 41 1 0.000000271 -0.000000218 0.000000177 42 1 -0.000000224 0.000000199 -0.000000181 43 1 -0.000000084 0.000000180 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000030 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= 3.09D-11 DEPred=-7.80D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.33952014D-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: 0.39716 0.60284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 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0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 0.00000 -0.00001 -3.12582 D78 0.00565 -0.00000 -0.00000 0.00000 -0.00000 0.00565 D79 -3.08215 -0.00000 -0.00004 0.00000 -0.00004 -3.08219 D80 0.05915 -0.00000 -0.00004 -0.00000 -0.00004 0.05911 D81 0.07006 -0.00000 -0.00004 -0.00000 -0.00004 0.07002 D82 -3.07183 -0.00000 -0.00004 -0.00000 -0.00004 -3.07187 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.145501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322857 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232850 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180745 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921530 5.954222 2.915366 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130203 2.248611 18 6 0 0.408384 9.530899 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025771 9.511050 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078979 6.425111 12.174340 27 6 0 0.735736 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760050 9.173036 12.568962 30 6 0 1.102841 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493101 33 1 0 4.800225 5.041089 3.478767 34 1 0 1.170414 6.336589 3.133240 35 1 0 -0.299871 10.041787 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602992 9.983522 38 1 0 1.205113 5.356368 12.040294 39 1 0 0.594269 6.212618 14.258582 40 1 0 0.635100 10.238381 12.727926 41 1 0 1.248112 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112433 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417921 10.968202 8.861053 7.200733 7.077793 39 H 6.775662 12.967310 10.509123 9.480374 9.347536 40 H 7.177183 11.725257 8.239670 9.071439 9.014634 41 H 4.982830 9.439207 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484353 3.731347 4.842388 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946397 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348815 7.729696 38 H 11.179925 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496053 40 H 12.714397 11.289561 10.589819 4.864373 3.502419 41 H 10.255165 8.880067 8.148477 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078189 7.636933 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035713 8.145388 7.335103 8.309313 27 C 12.818395 11.359403 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386673 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081149 6.733450 5.967472 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174697 8.480112 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779328 27 C 10.277083 11.255686 11.504891 10.834541 9.862497 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234574 9.107465 9.142509 8.330753 7.408470 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098349 10.206137 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843015 10.861085 40 H 9.972170 10.691153 10.516767 9.626178 8.858102 41 H 7.563336 8.369353 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027061 11.697846 33 H 9.559089 10.911659 11.471527 10.771614 9.400150 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297743 12.209852 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570653 7.283328 43 H 7.720243 8.969584 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697653 11.630432 11.140940 13.266522 40 H 2.681273 13.366637 11.397678 10.371526 11.180622 41 H 4.606705 10.950702 8.969355 7.953766 9.056019 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425840 8.902729 43 H 3.318123 6.060722 7.687998 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661181 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282410191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2613 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2321 1621. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000162 -0.000000027 -0.000000119 2 9 -0.000000507 0.000000192 0.000000214 3 9 -0.000000352 0.000000095 0.000000023 4 8 -0.000000122 0.000000105 -0.000000137 5 1 -0.000000086 0.000000096 -0.000000060 6 7 -0.000000425 0.000000393 -0.000000353 7 7 -0.000000423 0.000000356 -0.000000223 8 7 -0.000000300 0.000000268 -0.000000264 9 7 0.000000169 -0.000000145 0.000000024 10 7 0.000000769 -0.000000574 0.000000290 11 6 -0.000000494 0.000000418 -0.000000297 12 6 -0.000000305 0.000000325 -0.000000336 13 6 -0.000000164 0.000000206 -0.000000203 14 6 -0.000000167 0.000000093 -0.000000037 15 6 -0.000000268 0.000000206 0.000000052 16 6 -0.000000347 0.000000143 0.000000067 17 6 -0.000000476 0.000000088 0.000000170 18 6 -0.000000528 0.000000159 0.000000227 19 6 -0.000000376 0.000000270 0.000000310 20 6 -0.000000276 0.000000169 0.000000161 21 6 -0.000000066 0.000000044 0.000000027 22 6 0.000000093 -0.000000022 -0.000000050 23 6 0.000000312 -0.000000140 -0.000000090 24 6 0.000000292 -0.000000146 0.000000002 25 6 0.000000397 -0.000000250 0.000000061 26 6 0.000000530 -0.000000320 0.000000047 27 6 0.000000627 -0.000000382 0.000000102 28 6 0.000000593 -0.000000420 0.000000169 29 6 0.000000450 -0.000000378 0.000000221 30 6 0.000000351 -0.000000273 0.000000174 31 6 0.000000697 -0.000000517 0.000000215 32 1 -0.000000599 0.000000476 -0.000000293 33 1 -0.000000213 0.000000296 -0.000000383 34 1 -0.000000297 0.000000157 0.000000024 35 1 -0.000000615 0.000000211 0.000000328 36 1 -0.000000078 0.000000010 0.000000028 37 1 0.000000400 -0.000000188 -0.000000106 38 1 0.000000565 -0.000000313 -0.000000031 39 1 0.000000736 -0.000000451 0.000000065 40 1 0.000000425 -0.000000385 0.000000278 41 1 0.000000251 -0.000000234 0.000000183 42 1 -0.000000224 0.000000201 -0.000000176 43 1 -0.000000110 0.000000191 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000018 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= -1.50D-11 DEPred=-1.15D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.17652582D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70515 0.29485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 -0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 -0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 -0.00000 0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 0.00000 -0.00000 0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 -0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 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-0.00000 -0.00448 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.583550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322857 7.730769 2 9 0 -0.341228 7.440017 1.383430 3 9 0 2.915621 10.185427 4.810313 4 8 0 2.685855 5.923681 5.016327 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232848 6.059823 1.634854 7 7 0 4.966879 8.136991 2.516460 8 7 0 4.760961 7.180742 3.466587 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411623 1.444664 12 6 0 4.921527 5.954218 2.915366 13 6 0 4.395558 7.545136 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418086 3.178642 17 6 0 0.434394 8.130207 2.248610 18 6 0 0.408389 9.530903 2.237431 19 6 0 1.238084 10.186554 3.120790 20 6 0 2.025775 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735750 6.900971 13.432918 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760036 9.173035 12.568960 30 6 0 1.102828 8.687299 11.314408 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872762 0.493102 33 1 0 4.800220 5.041086 3.478767 34 1 0 1.170412 6.336592 3.133238 35 1 0 -0.299865 10.041794 1.588198 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205139 5.356370 12.040300 39 1 0 0.594295 6.212619 14.258587 40 1 0 0.635076 10.238379 12.727921 41 1 0 1.248088 9.369635 10.485579 42 1 0 4.649538 8.594085 4.953663 43 1 0 4.966918 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235571 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712260 11.615454 11.772741 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068093 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108283 6.396277 6.319814 26 C 4.708112 10.931188 8.470071 7.353274 7.243708 27 C 6.089553 12.109526 9.480971 8.694654 8.577722 28 C 6.799367 12.318278 9.330440 9.185359 9.085956 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916203 7.057577 7.002846 31 C 8.226834 13.630187 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255364 5.120914 38 H 4.417921 10.968214 8.861052 7.200733 7.077798 39 H 6.775662 12.967320 10.509122 9.480374 9.347539 40 H 7.177183 11.725250 8.239673 9.071439 9.014631 41 H 4.982830 9.439199 5.971166 6.622273 6.600846 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907106 3.596371 5.630289 12.992334 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973851 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191730 12.975132 20 C 5.276116 3.573328 3.634121 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334407 10.550872 9.484349 3.731346 4.842387 27 C 12.654080 11.772819 10.752132 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946400 10.140503 4.228177 3.520372 30 C 10.846864 9.624845 8.788626 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109494 7.846722 14.429966 36 H 6.332068 4.818020 4.218406 2.561478 9.747518 37 H 9.224713 8.924778 7.692352 3.348815 7.729695 38 H 11.179919 10.610658 9.459426 4.089911 5.640755 39 H 13.449839 12.676761 11.608860 5.838482 3.496053 40 H 12.714400 11.289566 10.589824 4.864374 3.502419 41 H 10.255170 8.880072 8.148483 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636932 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552219 10.035710 8.145384 7.335102 8.309315 27 C 12.818392 11.359400 9.380806 8.594376 9.504702 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122965 10.994119 8.713247 7.960498 8.632860 30 C 10.779412 9.622687 7.370889 6.585092 7.301244 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524365 9.870834 8.192004 7.386671 8.451996 39 H 13.684375 12.143327 10.262599 9.484600 10.438858 40 H 12.512100 11.533166 9.161734 8.448415 8.997725 41 H 10.077015 9.081154 6.733456 5.967473 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050948 10.091732 10.432539 9.805130 8.779330 27 C 10.277087 11.255692 11.504896 10.834545 9.862499 28 C 10.513570 11.392126 11.470916 10.709935 9.815246 29 C 9.562304 10.378013 10.343704 9.514392 8.658689 30 C 8.234572 9.107462 9.142507 8.330752 7.408469 31 C 11.875218 12.706061 12.722815 11.943095 11.099229 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579323 9.256438 8.854200 7.743559 38 H 9.098356 10.206146 10.684464 10.143441 9.078614 39 H 11.160918 12.163153 12.472120 11.843021 10.861088 40 H 9.972166 10.691147 10.516762 9.626176 8.858101 41 H 7.563331 8.369345 8.292348 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681782 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637704 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563095 13.813035 14.034329 13.027064 11.697848 33 H 9.559085 10.911655 11.471526 10.771615 9.400152 34 H 9.042000 10.324285 10.700813 9.861372 8.512458 35 H 11.271562 12.297750 12.209854 11.065951 9.919746 36 H 6.274998 7.346104 7.333728 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491161 9.599411 8.570657 7.283332 43 H 7.720237 8.969578 9.325620 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388653 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179998 38 H 4.588495 12.564326 9.291063 8.960903 11.552691 39 H 2.677953 14.697649 11.630427 11.140946 13.266532 40 H 2.681273 13.366641 11.397681 10.371522 11.180616 41 H 4.606705 10.950707 8.969359 7.953760 9.056011 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518633 10.425834 8.902736 43 H 3.318124 6.060720 7.687987 9.794564 9.031584 41 42 43 41 H 0.000000 42 H 6.540141 0.000000 43 H 6.661189 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282378718 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000010 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2521 1723. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000179 -0.000000040 -0.000000172 2 9 -0.000000493 0.000000207 0.000000231 3 9 -0.000000295 0.000000140 0.000000067 4 8 -0.000000119 0.000000129 -0.000000137 5 1 -0.000000095 0.000000080 -0.000000058 6 7 -0.000000424 0.000000394 -0.000000373 7 7 -0.000000427 0.000000322 -0.000000223 8 7 -0.000000298 0.000000294 -0.000000272 9 7 0.000000180 -0.000000082 -0.000000034 10 7 0.000000766 -0.000000568 0.000000304 11 6 -0.000000494 0.000000437 -0.000000286 12 6 -0.000000300 0.000000334 -0.000000321 13 6 -0.000000196 0.000000197 -0.000000207 14 6 -0.000000152 0.000000159 -0.000000057 15 6 -0.000000312 0.000000144 0.000000010 16 6 -0.000000322 0.000000192 0.000000095 17 6 -0.000000427 0.000000200 0.000000205 18 6 -0.000000490 0.000000190 0.000000285 19 6 -0.000000465 0.000000095 0.000000204 20 6 -0.000000361 0.000000137 0.000000107 21 6 -0.000000051 0.000000035 -0.000000034 22 6 0.000000088 -0.000000010 -0.000000049 23 6 0.000000311 -0.000000200 -0.000000071 24 6 0.000000281 -0.000000141 0.000000044 25 6 0.000000391 -0.000000243 0.000000077 26 6 0.000000513 -0.000000336 0.000000093 27 6 0.000000608 -0.000000319 0.000000121 28 6 0.000000583 -0.000000410 0.000000211 29 6 0.000000447 -0.000000405 0.000000285 30 6 0.000000355 -0.000000235 0.000000179 31 6 0.000000724 -0.000000555 0.000000114 32 1 -0.000000600 0.000000471 -0.000000289 33 1 -0.000000213 0.000000286 -0.000000379 34 1 -0.000000297 0.000000173 0.000000024 35 1 -0.000000576 0.000000179 0.000000369 36 1 -0.000000080 0.000000009 0.000000038 37 1 0.000000393 -0.000000231 -0.000000075 38 1 0.000000555 -0.000000336 -0.000000044 39 1 0.000000725 -0.000000454 0.000000049 40 1 0.000000442 -0.000000388 0.000000271 41 1 0.000000269 -0.000000227 0.000000170 42 1 -0.000000219 0.000000190 -0.000000176 43 1 -0.000000101 0.000000188 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000020 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.14D-11 DEPred=-1.58D-12 R= 7.18D+00 Trust test= 7.18D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.09427860D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 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D81 0.07003 -0.00000 0.00000 -0.00005 -0.00005 0.06998 D82 -3.07186 -0.00000 0.00000 -0.00005 -0.00005 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.301758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322857 7.730772 2 9 0 -0.341231 7.439992 1.383435 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685868 5.923681 5.016329 5 1 0 1.734697 5.741365 4.992851 6 7 0 5.232854 6.059838 1.634852 7 7 0 4.966873 8.137004 2.516456 8 7 0 4.760963 7.180755 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176330 15.990333 11 6 0 5.244868 7.411637 1.444661 12 6 0 4.921536 5.954232 2.915365 13 6 0 4.395560 7.545147 4.819532 14 6 0 2.882911 7.327506 5.122018 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418073 3.178645 17 6 0 0.434387 8.130188 2.248613 18 6 0 0.408372 9.530884 2.237434 19 6 0 1.238064 10.186541 3.120791 20 6 0 2.025761 9.511045 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078937 6.425108 12.174330 27 6 0 0.735693 6.900968 13.432905 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760092 9.173040 12.568971 30 6 0 1.102883 8.687303 11.314420 31 6 0 0.218822 8.776019 14.936415 32 1 0 5.470372 7.872777 0.493098 33 1 0 4.800236 5.041099 3.478766 34 1 0 1.170421 6.336579 3.133242 35 1 0 -0.299887 10.041768 1.588201 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589693 4.602990 9.983524 38 1 0 1.205034 5.356361 12.040277 39 1 0 0.594193 6.212614 14.258564 40 1 0 0.635175 10.238388 12.727942 41 1 0 1.248185 9.369642 10.485601 42 1 0 4.649533 8.594098 4.953659 43 1 0 4.966925 6.935418 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747909 5.698568 4.235572 4.859494 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615450 11.772742 11.661762 11 C 7.299922 5.586506 4.944389 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396277 6.319814 26 C 4.708113 10.931161 8.470074 7.353274 7.243699 27 C 6.089554 12.109502 9.480972 8.694654 8.577715 28 C 6.799368 12.318273 9.330437 9.185359 9.085956 29 C 6.343520 11.372449 8.115910 8.444487 8.373998 30 C 5.031518 10.112651 6.916197 7.057578 7.002855 31 C 8.226835 13.630183 10.573413 10.612740 10.506258 32 H 8.350514 5.895314 5.523904 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759276 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259513 7.725529 5.255364 5.120913 38 H 4.417923 10.968169 8.861058 7.200733 7.077781 39 H 6.775663 12.967283 10.509125 9.480374 9.347527 40 H 7.177183 11.725281 8.239664 9.071439 9.014643 41 H 4.982831 9.439238 5.971157 6.622274 6.600863 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630288 12.992331 17 C 5.261971 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775007 5.096956 6.927517 13.765747 19 C 5.932626 4.297656 4.643828 6.191727 12.975126 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334419 10.550885 9.484363 3.731348 4.842387 27 C 12.654091 11.772829 10.752144 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946389 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840128 4.845252 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338793 4.246765 3.703477 5.833053 13.225165 35 H 6.816830 5.677019 6.109494 7.846718 14.429959 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924780 7.692354 3.348816 7.729699 38 H 11.179941 10.610681 9.459452 4.089914 5.640754 39 H 13.449856 12.676778 11.608879 5.838484 3.496052 40 H 12.714385 11.289547 10.589805 4.864372 3.502419 41 H 10.255152 8.880051 8.148461 2.473922 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253485 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018714 6.190330 7.090909 26 C 11.552231 10.035723 8.145400 7.335105 8.309307 27 C 12.818402 11.359412 9.380820 8.594377 9.504695 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122956 10.994111 8.713235 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524387 9.870859 8.192032 7.386677 8.451984 39 H 13.684391 12.143345 10.262619 9.484603 10.438847 40 H 12.512083 11.533151 9.161713 8.448411 8.997732 41 H 10.076996 9.081135 6.733430 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313151 7.841732 6.714586 24 C 6.613578 7.707738 8.078408 7.443877 6.350732 25 C 7.919941 8.925708 9.174693 8.480109 7.460696 26 C 9.050932 10.091710 10.432517 9.805115 8.779322 27 C 10.277072 11.255672 11.504876 10.834531 9.862492 28 C 10.513567 11.392122 11.470911 10.709930 9.815243 29 C 9.562313 10.378026 10.343715 9.514397 8.658690 30 C 8.234583 9.107476 9.142519 8.330759 7.408472 31 C 11.875215 12.706057 12.722809 11.943090 11.099225 32 H 5.078571 5.339404 5.604986 5.492787 5.188213 33 H 4.337883 5.487840 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098330 10.206110 10.684430 10.143419 9.078604 39 H 11.160896 12.163123 12.472090 11.843001 10.861078 40 H 9.972184 10.691172 10.516785 9.626189 8.858106 41 H 7.563355 8.369377 8.292379 7.409983 6.523695 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650967 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240433 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563106 13.813044 14.034329 13.027054 11.697839 33 H 9.559100 10.911668 11.471528 10.771608 9.400144 34 H 9.041984 10.324271 10.700811 9.861383 8.512470 35 H 11.271536 12.297725 12.209848 11.065964 9.919762 36 H 6.275001 7.346106 7.333726 6.231864 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342168 9.491177 9.599412 8.570642 7.283316 43 H 7.720261 8.969599 9.325622 8.504976 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274452 3.869524 0.000000 35 H 13.418121 6.260963 7.388652 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620013 10.761941 7.267146 7.078664 10.179994 38 H 4.588495 12.564346 9.291089 8.960875 11.552649 39 H 2.677953 14.697664 11.630446 11.140924 13.266495 40 H 2.681273 13.366625 11.397666 10.371541 11.180645 41 H 4.606704 10.950688 8.969341 7.953785 9.056047 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117519 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518665 10.425857 8.902709 43 H 3.318123 6.060724 7.688030 9.794595 9.031556 41 42 43 41 H 0.000000 42 H 6.540108 0.000000 43 H 6.661153 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283213818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000043 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3397 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.000000172 -0.000000055 -0.000000111 2 9 -0.000000492 0.000000205 0.000000238 3 9 -0.000000237 0.000000203 0.000000136 4 8 -0.000000117 0.000000139 -0.000000140 5 1 -0.000000112 0.000000072 -0.000000060 6 7 -0.000000476 0.000000409 -0.000000384 7 7 -0.000000428 0.000000327 -0.000000219 8 7 -0.000000339 0.000000308 -0.000000230 9 7 0.000000156 -0.000000106 0.000000084 10 7 0.000000773 -0.000000578 0.000000281 11 6 -0.000000454 0.000000397 -0.000000297 12 6 -0.000000238 0.000000331 -0.000000352 13 6 -0.000000198 0.000000213 -0.000000227 14 6 -0.000000123 0.000000096 -0.000000068 15 6 -0.000000284 0.000000122 0.000000037 16 6 -0.000000359 0.000000148 0.000000079 17 6 -0.000000442 0.000000214 0.000000173 18 6 -0.000000506 0.000000182 0.000000273 19 6 -0.000000485 0.000000152 0.000000181 20 6 -0.000000390 0.000000120 0.000000055 21 6 -0.000000040 0.000000016 -0.000000032 22 6 0.000000070 -0.000000051 -0.000000013 23 6 0.000000297 -0.000000139 -0.000000048 24 6 0.000000292 -0.000000181 -0.000000046 25 6 0.000000404 -0.000000283 0.000000078 26 6 0.000000529 -0.000000333 0.000000014 27 6 0.000000640 -0.000000451 0.000000073 28 6 0.000000586 -0.000000419 0.000000193 29 6 0.000000459 -0.000000334 0.000000177 30 6 0.000000366 -0.000000282 0.000000132 31 6 0.000000669 -0.000000479 0.000000308 32 1 -0.000000601 0.000000475 -0.000000286 33 1 -0.000000214 0.000000282 -0.000000374 34 1 -0.000000292 0.000000163 0.000000029 35 1 -0.000000570 0.000000180 0.000000372 36 1 -0.000000075 0.000000055 0.000000036 37 1 0.000000399 -0.000000163 -0.000000118 38 1 0.000000572 -0.000000304 -0.000000032 39 1 0.000000731 -0.000000461 0.000000081 40 1 0.000000421 -0.000000353 0.000000284 41 1 0.000000250 -0.000000227 0.000000176 42 1 -0.000000209 0.000000212 -0.000000165 43 1 -0.000000101 0.000000177 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000016 Search for a local minimum. Step number 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= -8.19D-12 DEPred=-4.30D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.71588318D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12421 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08223 0.00000 0.00000 0.00004 0.00004 -3.08218 D80 0.05907 0.00000 0.00000 0.00004 0.00004 0.05911 D81 0.06998 0.00000 0.00000 0.00005 0.00005 0.07002 D82 -3.07191 0.00000 0.00000 0.00005 0.00005 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.145900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341231 7.440014 1.383434 3 9 0 2.915620 10.185426 4.810313 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232848 6.059826 1.634852 7 7 0 4.966878 8.136993 2.516458 8 7 0 4.760962 7.180744 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244869 7.411626 1.444662 12 6 0 4.921530 5.954221 2.915364 13 6 0 4.395560 7.545137 4.819533 14 6 0 2.882910 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089765 16 6 0 1.184001 7.418084 3.178644 17 6 0 0.434392 8.130204 2.248612 18 6 0 0.408385 9.530900 2.237434 19 6 0 1.238081 10.186552 3.120792 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528756 7.836983 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744783 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078984 6.425112 12.174341 27 6 0 0.735740 6.900971 13.432916 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760044 9.173036 12.568961 30 6 0 1.102836 8.687300 11.314409 31 6 0 0.218821 8.776017 14.936415 32 1 0 5.470376 7.872765 0.493100 33 1 0 4.800225 5.041088 3.478765 34 1 0 1.170413 6.336590 3.133241 35 1 0 -0.299870 10.041790 1.588202 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589675 4.602992 9.983521 38 1 0 1.205123 5.356369 12.040296 39 1 0 0.594278 6.212619 14.258584 40 1 0 0.635090 10.238381 12.727923 41 1 0 1.248102 9.369636 10.485581 42 1 0 4.649539 8.594086 4.953662 43 1 0 4.966921 6.935403 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251600 10 N 9.386942 14.712256 11.615453 11.772742 11.661761 11 C 7.299922 5.586508 4.944389 4.638891 5.263152 12 C 5.578372 5.679000 5.051495 3.068094 3.810147 13 C 4.281946 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979353 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577721 28 C 6.799367 12.318273 9.330439 9.185359 9.085955 29 C 6.343520 11.372431 8.115914 8.444486 8.373991 30 C 5.031517 10.112632 6.916202 7.057577 7.002847 31 C 8.226834 13.630182 10.573415 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657920 6.224625 33 H 5.003931 6.048126 5.638171 2.759277 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417921 10.968204 8.861053 7.200733 7.077795 39 H 6.775662 12.967311 10.509122 9.480375 9.347537 40 H 7.177183 11.725250 8.239671 9.071439 9.014632 41 H 4.982830 9.439201 5.971164 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617343 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824401 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775006 5.096957 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074825 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842387 27 C 12.654083 11.772821 10.752135 4.874926 3.516411 28 C 13.066961 11.959721 11.055563 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624843 8.788625 2.840129 4.845253 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818018 4.218405 2.561478 9.747517 37 H 9.224715 8.924780 7.692355 3.348816 7.729696 38 H 11.179924 10.610662 9.459431 4.089911 5.640755 39 H 13.449844 12.676764 11.608864 5.838483 3.496052 40 H 12.714399 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017120 43 H 3.995449 3.238785 2.082301 4.548019 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636935 5.700299 4.821926 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552222 10.035714 8.145387 7.335103 8.309313 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122964 10.994119 8.713246 7.960497 8.632860 30 C 10.779411 9.622687 7.370888 6.585092 7.301244 31 C 14.462024 13.213011 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524370 9.870840 8.192009 7.386672 8.451993 39 H 13.684378 12.143332 10.262603 9.484601 10.438855 40 H 12.512098 11.533165 9.161731 8.448414 8.997724 41 H 10.077012 9.081152 6.733453 5.967472 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779327 27 C 10.277082 11.255686 11.504890 10.834541 9.862497 28 C 10.513567 11.392123 11.470912 10.709932 9.815244 29 C 9.562303 10.378012 10.343702 9.514390 8.658687 30 C 8.234572 9.107461 9.142505 8.330751 7.408468 31 C 11.875215 12.706057 12.722810 11.943092 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487842 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891510 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098351 10.206138 10.684456 10.143436 9.078611 39 H 11.160913 12.163145 12.472112 11.843016 10.861085 40 H 9.972166 10.691148 10.516762 9.626175 8.858100 41 H 7.563332 8.369347 8.292350 7.409964 6.523686 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813037 14.034329 13.027062 11.697847 33 H 9.559090 10.911659 11.471528 10.771616 9.400153 34 H 9.041996 10.324281 10.700810 9.861371 8.512457 35 H 11.271554 12.297743 12.209849 11.065948 9.919745 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392664 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342153 9.491164 9.599412 8.570655 7.283330 43 H 7.720243 8.969584 9.325622 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090131 5.274453 3.869528 0.000000 35 H 13.418123 6.260963 7.388655 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527233 5.863934 37 H 6.620010 10.761941 7.267146 7.078664 10.179995 38 H 4.588495 12.564330 9.291069 8.960897 11.552681 39 H 2.677953 14.697652 11.630433 11.140941 13.266523 40 H 2.681273 13.366639 11.397680 10.371522 11.180616 41 H 4.606705 10.950704 8.969358 7.953762 9.056013 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518638 10.425838 8.902732 43 H 3.318123 6.060724 7.687996 9.794571 9.031582 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661186 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282551911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2500 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2146 407. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000146 -0.000000035 -0.000000089 2 9 -0.000000513 0.000000178 0.000000201 3 9 -0.000000304 0.000000125 0.000000053 4 8 -0.000000087 0.000000108 -0.000000134 5 1 -0.000000107 0.000000098 -0.000000061 6 7 -0.000000371 0.000000408 -0.000000339 7 7 -0.000000424 0.000000377 -0.000000237 8 7 -0.000000262 0.000000275 -0.000000286 9 7 0.000000156 -0.000000132 0.000000059 10 7 0.000000771 -0.000000573 0.000000290 11 6 -0.000000530 0.000000410 -0.000000289 12 6 -0.000000362 0.000000301 -0.000000343 13 6 -0.000000185 0.000000193 -0.000000193 14 6 -0.000000183 0.000000128 -0.000000118 15 6 -0.000000240 0.000000120 0.000000081 16 6 -0.000000326 0.000000145 0.000000071 17 6 -0.000000467 0.000000182 0.000000192 18 6 -0.000000515 0.000000171 0.000000246 19 6 -0.000000443 0.000000219 0.000000240 20 6 -0.000000316 0.000000167 0.000000148 21 6 -0.000000050 0.000000049 -0.000000016 22 6 0.000000085 -0.000000056 -0.000000010 23 6 0.000000319 -0.000000117 -0.000000090 24 6 0.000000301 -0.000000203 0.000000013 25 6 0.000000389 -0.000000260 0.000000054 26 6 0.000000536 -0.000000314 0.000000014 27 6 0.000000622 -0.000000430 0.000000084 28 6 0.000000595 -0.000000433 0.000000166 29 6 0.000000467 -0.000000344 0.000000198 30 6 0.000000366 -0.000000302 0.000000154 31 6 0.000000681 -0.000000495 0.000000271 32 1 -0.000000598 0.000000474 -0.000000288 33 1 -0.000000214 0.000000291 -0.000000381 34 1 -0.000000299 0.000000155 0.000000022 35 1 -0.000000592 0.000000192 0.000000347 36 1 -0.000000088 0.000000042 0.000000041 37 1 0.000000408 -0.000000160 -0.000000131 38 1 0.000000546 -0.000000294 -0.000000025 39 1 0.000000724 -0.000000452 0.000000074 40 1 0.000000431 -0.000000371 0.000000287 41 1 0.000000260 -0.000000228 0.000000189 42 1 -0.000000227 0.000000207 -0.000000180 43 1 -0.000000097 0.000000185 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 0.000000012 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= 7.28D-12 DEPred=-3.15D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.10146384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00004 -0.00004 -3.08222 D80 0.05911 -0.00000 0.00000 -0.00004 -0.00004 0.05908 D81 0.07002 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.420803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341231 7.439994 1.383434 3 9 0 2.915606 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232854 6.059836 1.634852 7 7 0 4.966874 8.137002 2.516457 8 7 0 4.760963 7.180754 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068936 9.176330 15.990334 11 6 0 5.244869 7.411635 1.444661 12 6 0 4.921536 5.954230 2.915365 13 6 0 4.395560 7.545146 4.819533 14 6 0 2.882911 7.327505 5.122017 15 6 0 1.989003 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178645 17 6 0 0.434388 8.130190 2.248613 18 6 0 0.408374 9.530886 2.237433 19 6 0 1.238066 10.186543 3.120791 20 6 0 2.025762 9.511046 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078943 6.425108 12.174332 27 6 0 0.735699 6.900968 13.432906 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760086 9.173039 12.568970 30 6 0 1.102877 8.687303 11.314419 31 6 0 0.218823 8.776018 14.936415 32 1 0 5.470373 7.872775 0.493098 33 1 0 4.800235 5.041098 3.478767 34 1 0 1.170420 6.336580 3.133242 35 1 0 -0.299885 10.041771 1.588201 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205045 5.356362 12.040279 39 1 0 0.594204 6.212614 14.258566 40 1 0 0.635164 10.238387 12.727940 41 1 0 1.248175 9.369642 10.485598 42 1 0 4.649533 8.594097 4.953659 43 1 0 4.966924 6.935416 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859494 7 N 6.549111 5.472252 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678998 5.051495 3.068093 3.810145 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846902 7.108283 6.396277 6.319814 26 C 4.708113 10.931164 8.470073 7.353274 7.243700 27 C 6.089553 12.109504 9.480972 8.694654 8.577716 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372447 8.115910 8.444487 8.373998 30 C 5.031517 10.112650 6.916198 7.057578 7.002855 31 C 8.226835 13.630184 10.573414 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048123 5.638170 2.759276 3.490036 34 H 4.814404 2.562116 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259513 7.725528 5.255364 5.120913 38 H 4.417922 10.968173 8.861057 7.200733 7.077783 39 H 6.775663 12.967287 10.509124 9.480374 9.347529 40 H 7.177183 11.725278 8.239665 9.071439 9.014643 41 H 4.982831 9.439234 5.971158 6.622274 6.600861 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540399 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643829 6.191727 12.975127 20 C 5.276116 3.573328 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550883 9.484361 3.731348 4.842387 27 C 12.654089 11.772828 10.752143 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946391 10.140494 4.228176 3.520372 30 C 10.846857 9.624835 8.788616 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729698 38 H 11.179938 10.610679 9.459449 4.089914 5.640755 39 H 13.449854 12.676776 11.608877 5.838483 3.496053 40 H 12.714387 11.289549 10.589807 4.864372 3.502419 41 H 10.255154 8.880053 8.148463 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212601 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552229 10.035722 8.145398 7.335104 8.309308 27 C 12.818401 11.359411 9.380818 8.594377 9.504696 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122957 10.994112 8.713237 7.960495 8.632864 30 C 10.779404 9.622679 7.370877 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524385 9.870856 8.192029 7.386676 8.451985 39 H 13.684389 12.143343 10.262617 9.484603 10.438848 40 H 12.512085 11.533152 9.161715 8.448411 8.997731 41 H 10.076998 9.081137 6.733433 5.967469 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713440 8.313151 7.841732 6.714586 24 C 6.613579 7.707738 8.078408 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480109 7.460696 26 C 9.050934 10.091712 10.432520 9.805116 8.779323 27 C 10.277074 11.255674 11.504878 10.834532 9.862492 28 C 10.513568 11.392123 11.470911 10.709930 9.815243 29 C 9.562312 10.378025 10.343714 9.514397 8.658690 30 C 8.234582 9.107475 9.142518 8.330759 7.408472 31 C 11.875216 12.706058 12.722810 11.943091 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098333 10.206114 10.684433 10.143422 9.078604 39 H 11.160899 12.163126 12.472093 11.843003 10.861079 40 H 9.972182 10.691169 10.516783 9.626188 8.858105 41 H 7.563353 8.369374 8.292375 7.409981 6.523694 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134460 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925865 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813043 14.034329 13.027055 11.697840 33 H 9.559098 10.911666 11.471528 10.771608 9.400144 34 H 9.041986 10.324272 10.700811 9.861382 8.512469 35 H 11.271538 12.297728 12.209849 11.065963 9.919760 36 H 6.275001 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599411 8.570644 7.283318 43 H 7.720258 8.969596 9.325622 8.504977 7.178284 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869524 0.000000 35 H 13.418123 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761941 7.267145 7.078664 10.179993 38 H 4.588495 12.564344 9.291086 8.960878 11.552653 39 H 2.677953 14.697662 11.630444 11.140926 13.266499 40 H 2.681273 13.366627 11.397668 10.371539 11.180642 41 H 4.606704 10.950691 8.969343 7.953782 9.056044 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340396 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518662 10.425855 8.902712 43 H 3.318123 6.060724 7.688025 9.794591 9.031559 41 42 43 41 H 0.000000 42 H 6.540111 0.000000 43 H 6.661157 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282836108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000175 -0.000000044 -0.000000124 2 9 -0.000000506 0.000000197 0.000000222 3 9 -0.000000327 0.000000125 0.000000050 4 8 -0.000000128 0.000000125 -0.000000142 5 1 -0.000000097 0.000000079 -0.000000059 6 7 -0.000000477 0.000000406 -0.000000371 7 7 -0.000000424 0.000000337 -0.000000222 8 7 -0.000000341 0.000000283 -0.000000218 9 7 0.000000168 -0.000000116 0.000000034 10 7 0.000000767 -0.000000574 0.000000291 11 6 -0.000000457 0.000000398 -0.000000303 12 6 -0.000000240 0.000000338 -0.000000356 13 6 -0.000000183 0.000000211 -0.000000215 14 6 -0.000000137 0.000000096 -0.000000031 15 6 -0.000000305 0.000000231 0.000000018 16 6 -0.000000339 0.000000160 0.000000098 17 6 -0.000000450 0.000000121 0.000000170 18 6 -0.000000509 0.000000186 0.000000256 19 6 -0.000000390 0.000000185 0.000000286 20 6 -0.000000333 0.000000132 0.000000105 21 6 -0.000000054 0.000000035 -0.000000005 22 6 0.000000088 -0.000000019 -0.000000063 23 6 0.000000302 -0.000000142 -0.000000072 24 6 0.000000284 -0.000000162 -0.000000008 25 6 0.000000403 -0.000000259 0.000000080 26 6 0.000000529 -0.000000314 0.000000039 27 6 0.000000637 -0.000000401 0.000000096 28 6 0.000000589 -0.000000416 0.000000186 29 6 0.000000447 -0.000000365 0.000000205 30 6 0.000000351 -0.000000278 0.000000165 31 6 0.000000694 -0.000000512 0.000000225 32 1 -0.000000601 0.000000477 -0.000000289 33 1 -0.000000214 0.000000290 -0.000000376 34 1 -0.000000295 0.000000160 0.000000024 35 1 -0.000000603 0.000000202 0.000000342 36 1 -0.000000073 0.000000014 0.000000030 37 1 0.000000394 -0.000000197 -0.000000096 38 1 0.000000572 -0.000000321 -0.000000030 39 1 0.000000734 -0.000000453 0.000000071 40 1 0.000000422 -0.000000375 0.000000281 41 1 0.000000250 -0.000000228 0.000000179 42 1 -0.000000213 0.000000203 -0.000000169 43 1 -0.000000107 0.000000187 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000014 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= -1.91D-11 DEPred=-2.42D-12 R= 7.89D+00 Trust test= 7.89D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.45596453D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 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0.00007 0.07005 D82 -3.07191 0.00000 0.00000 0.00007 0.00007 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.889370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322856 7.730768 2 9 0 -0.341229 7.440027 1.383431 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685852 5.923681 5.016326 5 1 0 1.734679 5.741374 4.992847 6 7 0 5.232845 6.059819 1.634853 7 7 0 4.966881 8.136986 2.516460 8 7 0 4.760960 7.180738 3.466587 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176325 15.990335 11 6 0 5.244871 7.411618 1.444664 12 6 0 4.921525 5.954214 2.915365 13 6 0 4.395559 7.545131 4.819534 14 6 0 2.882908 7.327503 5.122017 15 6 0 1.989008 8.115136 4.089765 16 6 0 1.184001 7.418091 3.178643 17 6 0 0.434395 8.130214 2.248611 18 6 0 0.408394 9.530911 2.237433 19 6 0 1.238092 10.186559 3.120792 20 6 0 2.025781 9.511053 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079014 6.425114 12.174348 27 6 0 0.735770 6.900972 13.432923 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760014 9.173033 12.568955 30 6 0 1.102807 8.687298 11.314403 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470380 7.872758 0.493102 33 1 0 4.800216 5.041081 3.478766 34 1 0 1.170409 6.336597 3.133239 35 1 0 -0.299858 10.041803 1.588200 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589665 4.602993 9.983520 38 1 0 1.205179 5.356373 12.040308 39 1 0 0.594332 6.212622 14.258596 40 1 0 0.635037 10.238376 12.727912 41 1 0 1.248051 9.369633 10.485570 42 1 0 4.649542 8.594079 4.953664 43 1 0 4.966917 6.935395 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472252 3.696689 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013218 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931195 8.470070 7.353274 7.243711 27 C 6.089552 12.109532 9.480970 8.694655 8.577725 28 C 6.799367 12.318275 9.330441 9.185359 9.085955 29 C 6.343519 11.372422 8.115918 8.444486 8.373987 30 C 5.031517 10.112623 6.916205 7.057577 7.002842 31 C 8.226834 13.630184 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523903 5.657919 6.224626 33 H 5.003929 6.048126 5.638171 2.759277 3.490039 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968228 8.861050 7.200733 7.077803 39 H 6.775662 12.967331 10.509121 9.480375 9.347543 40 H 7.177182 11.725234 8.239676 9.071438 9.014625 41 H 4.982830 9.439180 5.971170 6.622272 6.600839 42 H 4.952357 6.243892 2.357835 3.315273 4.078712 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984400 6.056371 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541071 3.907105 3.596371 5.630289 12.992332 17 C 5.261973 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297654 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334404 10.550868 9.484345 3.731346 4.842387 27 C 12.654077 11.772815 10.752128 4.874925 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846869 9.624849 8.788631 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338796 4.246765 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224714 8.924779 7.692353 3.348815 7.729694 38 H 11.179912 10.610650 9.459417 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496052 40 H 12.714406 11.289573 10.589831 4.864375 3.502419 41 H 10.255177 8.880080 8.148492 2.473927 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552215 10.035706 8.145379 7.335101 8.309317 27 C 12.818389 11.359397 9.380802 8.594375 9.504704 28 C 13.087448 11.803322 9.640253 8.875935 9.654963 29 C 12.122969 10.994124 8.713252 7.960499 8.632858 30 C 10.779416 9.622692 7.370894 6.585093 7.301241 31 C 14.462024 13.213011 11.014151 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524358 9.870827 8.191994 7.386669 8.452000 39 H 13.684370 12.143322 10.262592 9.484599 10.438861 40 H 12.512107 11.533174 9.161743 8.448416 8.997720 41 H 10.077022 9.081162 6.733467 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443880 6.350734 25 C 7.919944 8.925711 9.174698 8.480113 7.460698 26 C 9.050952 10.091737 10.432545 9.805134 8.779332 27 C 10.277090 11.255696 11.504901 10.834549 9.862501 28 C 10.513568 11.392125 11.470915 10.709935 9.815246 29 C 9.562298 10.378006 10.343697 9.514388 8.658687 30 C 8.234566 9.107454 9.142499 8.330747 7.408467 31 C 11.875216 12.706059 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098365 10.206157 10.684475 10.143448 9.078617 39 H 11.160924 12.163161 12.472128 11.843027 10.861091 40 H 9.972157 10.691135 10.516750 9.626168 8.858098 41 H 7.563320 8.369331 8.292334 7.409954 6.523682 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654013 7.250962 8.699098 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939009 7.130773 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563092 13.813032 14.034329 13.027067 11.697852 33 H 9.559082 10.911652 11.471527 10.771620 9.400157 34 H 9.042004 10.324288 10.700811 9.861366 8.512451 35 H 11.271569 12.297756 12.209853 11.065942 9.919737 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342143 9.491156 9.599412 8.570663 7.283339 43 H 7.720230 8.969573 9.325621 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090131 5.274454 3.869528 0.000000 35 H 13.418127 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466867 4.527233 5.863934 37 H 6.620008 10.761940 7.267145 7.078666 10.179998 38 H 4.588496 12.564319 9.291056 8.960911 11.552703 39 H 2.677953 14.697644 11.630422 11.140952 13.266542 40 H 2.681273 13.366647 11.397688 10.371512 11.180602 41 H 4.606705 10.950713 8.969367 7.953748 9.055994 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518621 10.425825 8.902746 43 H 3.318124 6.060721 7.687973 9.794554 9.031597 41 42 43 41 H 0.000000 42 H 6.540154 0.000000 43 H 6.661205 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282403626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000054 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3220. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000140 -0.000000052 -0.000000084 2 9 -0.000000502 0.000000190 0.000000212 3 9 -0.000000264 0.000000154 0.000000081 4 8 -0.000000066 0.000000116 -0.000000128 5 1 -0.000000121 0.000000093 -0.000000059 6 7 -0.000000342 0.000000411 -0.000000343 7 7 -0.000000421 0.000000371 -0.000000247 8 7 -0.000000240 0.000000284 -0.000000296 9 7 0.000000155 -0.000000095 0.000000058 10 7 0.000000774 -0.000000573 0.000000288 11 6 -0.000000551 0.000000421 -0.000000281 12 6 -0.000000389 0.000000298 -0.000000343 13 6 -0.000000209 0.000000180 -0.000000194 14 6 -0.000000176 0.000000180 -0.000000181 15 6 -0.000000249 0.000000026 0.000000083 16 6 -0.000000308 0.000000170 0.000000079 17 6 -0.000000444 0.000000266 0.000000212 18 6 -0.000000498 0.000000176 0.000000282 19 6 -0.000000535 0.000000155 0.000000131 20 6 -0.000000345 0.000000157 0.000000149 21 6 -0.000000040 0.000000050 -0.000000058 22 6 0.000000073 -0.000000074 0.000000020 23 6 0.000000322 -0.000000134 -0.000000092 24 6 0.000000298 -0.000000228 0.000000041 25 6 0.000000385 -0.000000266 0.000000047 26 6 0.000000537 -0.000000328 0.000000007 27 6 0.000000614 -0.000000441 0.000000086 28 6 0.000000590 -0.000000437 0.000000180 29 6 0.000000472 -0.000000327 0.000000204 30 6 0.000000378 -0.000000301 0.000000136 31 6 0.000000675 -0.000000487 0.000000293 32 1 -0.000000597 0.000000470 -0.000000285 33 1 -0.000000215 0.000000283 -0.000000376 34 1 -0.000000303 0.000000166 0.000000021 35 1 -0.000000559 0.000000167 0.000000377 36 1 -0.000000093 0.000000061 0.000000051 37 1 0.000000412 -0.000000160 -0.000000134 38 1 0.000000538 -0.000000293 -0.000000025 39 1 0.000000720 -0.000000455 0.000000077 40 1 0.000000435 -0.000000360 0.000000288 41 1 0.000000267 -0.000000220 0.000000181 42 1 -0.000000226 0.000000204 -0.000000182 43 1 -0.000000089 0.000000181 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000021 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.59D-11 DEPred=-6.89D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.09297225D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43510 0.56490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 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0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08180 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00000 -0.00000 -0.00000 -3.12582 D78 0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D79 -3.08216 -0.00000 -0.00004 0.00000 -0.00004 -3.08219 D80 0.05914 -0.00000 -0.00004 0.00000 -0.00004 0.05910 D81 0.07005 -0.00000 -0.00004 0.00000 -0.00004 0.07001 D82 -3.07184 -0.00000 -0.00004 -0.00000 -0.00004 -3.07188 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 -0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.916009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322857 7.730770 2 9 0 -0.341230 7.440009 1.383432 3 9 0 2.915615 10.185427 4.810312 4 8 0 2.685860 5.923681 5.016328 5 1 0 1.734688 5.741369 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136995 2.516458 8 7 0 4.760962 7.180747 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954223 2.915365 13 6 0 4.395559 7.545140 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418081 3.178644 17 6 0 0.434391 8.130201 2.248611 18 6 0 0.408383 9.530897 2.237433 19 6 0 1.238077 10.186550 3.120791 20 6 0 2.025770 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078974 6.425111 12.174339 27 6 0 0.735731 6.900970 13.432913 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760055 9.173036 12.568964 30 6 0 1.102846 8.687301 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872767 0.493100 33 1 0 4.800227 5.041091 3.478766 34 1 0 1.170415 6.336587 3.133240 35 1 0 -0.299873 10.041785 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589679 4.602992 9.983522 38 1 0 1.205104 5.356367 12.040292 39 1 0 0.594260 6.212617 14.258579 40 1 0 0.635109 10.238382 12.727928 41 1 0 1.248121 9.369638 10.485586 42 1 0 4.649536 8.594089 4.953661 43 1 0 4.966921 6.935407 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931178 8.470072 7.353274 7.243705 27 C 6.089553 12.109517 9.480971 8.694654 8.577720 28 C 6.799367 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372437 8.115913 8.444486 8.373993 30 C 5.031517 10.112638 6.916201 7.057577 7.002849 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968198 8.861054 7.200733 7.077792 39 H 6.775662 12.967307 10.509123 9.480374 9.347535 40 H 7.177183 11.725259 8.239670 9.071439 9.014635 41 H 4.982830 9.439211 5.971163 6.622273 6.600852 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907106 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484354 3.731347 4.842387 27 C 12.654084 11.772823 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140500 4.228176 3.520372 30 C 10.846862 9.624841 8.788622 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348815 7.729696 38 H 11.179927 10.610666 9.459435 4.089912 5.640755 39 H 13.449845 12.676767 11.608867 5.838483 3.496053 40 H 12.714395 11.289559 10.589818 4.864373 3.502419 41 H 10.255164 8.880065 8.148475 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035715 8.145389 7.335103 8.309312 27 C 12.818396 11.359405 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713243 7.960497 8.632861 30 C 10.779409 9.622684 7.370885 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524373 9.870843 8.192013 7.386673 8.451992 39 H 13.684380 12.143333 10.262606 9.484601 10.438854 40 H 12.512095 11.533161 9.161727 8.448413 8.997727 41 H 10.077009 9.081148 6.733447 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050942 10.091723 10.432531 9.805124 8.779327 27 C 10.277081 11.255684 11.504889 10.834540 9.862496 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378017 10.343707 9.514393 8.658689 30 C 8.234575 9.107466 9.142510 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098347 10.206133 10.684452 10.143433 9.078610 39 H 11.160910 12.163142 12.472109 11.843013 10.861084 40 H 9.972171 10.691155 10.516769 9.626180 8.858102 41 H 7.563338 8.369355 8.292358 7.409970 6.523689 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723820 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813038 14.034329 13.027061 11.697845 33 H 9.559090 10.911660 11.471527 10.771613 9.400150 34 H 9.041994 10.324280 10.700812 9.861375 8.512461 35 H 11.271552 12.297741 12.209851 11.065954 9.919750 36 H 6.274999 7.346105 7.333727 6.231868 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342156 9.491167 9.599411 8.570652 7.283327 43 H 7.720246 8.969586 9.325621 8.504986 7.178294 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564333 9.291072 8.960893 11.552676 39 H 2.677953 14.697654 11.630434 11.140938 13.266518 40 H 2.681273 13.366636 11.397676 10.371528 11.180625 41 H 4.606705 10.950700 8.969353 7.953768 9.056022 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518644 10.425842 8.902727 43 H 3.318123 6.060722 7.688002 9.794575 9.031575 41 42 43 41 H 0.000000 42 H 6.540130 0.000000 43 H 6.661177 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282524935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000030 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2519 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 1861. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000170 -0.000000037 -0.000000147 2 9 -0.000000492 0.000000206 0.000000231 3 9 -0.000000332 0.000000111 0.000000038 4 8 -0.000000117 0.000000108 -0.000000140 5 1 -0.000000092 0.000000093 -0.000000059 6 7 -0.000000425 0.000000393 -0.000000360 7 7 -0.000000423 0.000000348 -0.000000224 8 7 -0.000000299 0.000000277 -0.000000270 9 7 0.000000172 -0.000000125 0.000000006 10 7 0.000000769 -0.000000575 0.000000287 11 6 -0.000000495 0.000000426 -0.000000290 12 6 -0.000000306 0.000000326 -0.000000328 13 6 -0.000000170 0.000000199 -0.000000209 14 6 -0.000000159 0.000000103 -0.000000043 15 6 -0.000000279 0.000000185 0.000000040 16 6 -0.000000359 0.000000155 0.000000053 17 6 -0.000000460 0.000000130 0.000000181 18 6 -0.000000510 0.000000167 0.000000252 19 6 -0.000000413 0.000000183 0.000000269 20 6 -0.000000305 0.000000188 0.000000139 21 6 -0.000000061 0.000000043 0.000000010 22 6 0.000000088 -0.000000019 -0.000000038 23 6 0.000000310 -0.000000157 -0.000000082 24 6 0.000000291 -0.000000136 0.000000014 25 6 0.000000396 -0.000000247 0.000000063 26 6 0.000000528 -0.000000323 0.000000058 27 6 0.000000626 -0.000000382 0.000000105 28 6 0.000000593 -0.000000422 0.000000170 29 6 0.000000450 -0.000000375 0.000000222 30 6 0.000000351 -0.000000265 0.000000170 31 6 0.000000694 -0.000000513 0.000000226 32 1 -0.000000599 0.000000474 -0.000000291 33 1 -0.000000214 0.000000291 -0.000000381 34 1 -0.000000296 0.000000161 0.000000026 35 1 -0.000000598 0.000000198 0.000000344 36 1 -0.000000080 0.000000017 0.000000032 37 1 0.000000396 -0.000000208 -0.000000092 38 1 0.000000565 -0.000000323 -0.000000033 39 1 0.000000734 -0.000000453 0.000000066 40 1 0.000000425 -0.000000382 0.000000278 41 1 0.000000253 -0.000000232 0.000000179 42 1 -0.000000222 0.000000203 -0.000000175 43 1 -0.000000108 0.000000190 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 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= -1.96D-11 DEPred=-7.92D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.91092922D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 -0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00004 0.07005 D82 -3.07188 0.00000 0.00000 0.00004 0.00004 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.473138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322857 7.730768 2 9 0 -0.341228 7.440028 1.383429 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232844 6.059818 1.634854 7 7 0 4.966881 8.136985 2.516461 8 7 0 4.760960 7.180737 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068938 9.176324 15.990335 11 6 0 5.244872 7.411617 1.444664 12 6 0 4.921524 5.954213 2.915366 13 6 0 4.395558 7.545131 4.819535 14 6 0 2.882907 7.327504 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418091 3.178642 17 6 0 0.434396 8.130215 2.248609 18 6 0 0.408396 9.530911 2.237431 19 6 0 1.238093 10.186559 3.120791 20 6 0 2.025781 9.511054 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079017 6.425114 12.174349 27 6 0 0.735773 6.900972 13.432924 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760012 9.173032 12.568955 30 6 0 1.102804 8.687297 11.314403 31 6 0 0.218821 8.776014 14.936417 32 1 0 5.470381 7.872756 0.493103 33 1 0 4.800214 5.041081 3.478766 34 1 0 1.170409 6.336597 3.133238 35 1 0 -0.299857 10.041804 1.588198 36 1 0 2.529010 8.913009 6.599092 37 1 0 1.589665 4.602993 9.983520 38 1 0 1.205184 5.356374 12.040309 39 1 0 0.594337 6.212622 14.258597 40 1 0 0.635033 10.238375 12.727912 41 1 0 1.248046 9.369633 10.485569 42 1 0 4.649541 8.594079 4.953664 43 1 0 4.966916 6.935395 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235571 4.859496 7 N 6.549108 5.472251 3.696689 4.043655 4.724255 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615455 11.772741 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578369 5.678999 5.051495 3.068094 3.810146 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112433 4.933777 4.880473 25 C 4.013218 9.846908 7.108284 6.396277 6.319814 26 C 4.708112 10.931198 8.470070 7.353274 7.243712 27 C 6.089552 12.109535 9.480970 8.694655 8.577725 28 C 6.799367 12.318278 9.330441 9.185359 9.085955 29 C 6.343519 11.372424 8.115918 8.444486 8.373987 30 C 5.031517 10.112624 6.916205 7.057577 7.002842 31 C 8.226834 13.630187 10.573418 10.612740 10.506257 32 H 8.350511 5.895315 5.523904 5.657920 6.224626 33 H 5.003927 6.048125 5.638171 2.759277 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968232 8.861049 7.200733 7.077804 39 H 6.775662 12.967335 10.509121 9.480374 9.347544 40 H 7.177182 11.725234 8.239676 9.071438 9.014625 41 H 4.982830 9.439180 5.971170 6.622272 6.600838 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907105 3.596371 5.630290 12.992334 17 C 5.261972 4.540398 4.593924 6.680200 13.790675 18 C 5.973851 4.775006 5.096956 6.927521 13.765753 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842387 27 C 12.654076 11.772815 10.752127 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216910 10.946405 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788631 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677018 6.109494 7.846723 14.429967 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729694 38 H 11.179910 10.610648 9.459416 4.089910 5.640755 39 H 13.449833 12.676754 11.608853 5.838482 3.496052 40 H 12.714407 11.289574 10.589832 4.864375 3.502419 41 H 10.255177 8.880081 8.148492 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548016 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552214 10.035705 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504705 28 C 13.087448 11.803321 9.640252 8.875935 9.654964 29 C 12.122969 10.994123 8.713252 7.960499 8.632858 30 C 10.779416 9.622692 7.370895 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524356 9.870825 8.191992 7.386669 8.452001 39 H 13.684368 12.143320 10.262591 9.484599 10.438862 40 H 12.512107 11.533174 9.161743 8.448417 8.997721 41 H 10.077023 9.081162 6.733468 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514918 4.320933 23 C 6.514690 7.713446 8.313157 7.841736 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174700 8.480115 7.460699 26 C 9.050954 10.091740 10.432547 9.805135 8.779333 27 C 10.277092 11.255699 11.504904 10.834551 9.862502 28 C 10.513570 11.392127 11.470917 10.709936 9.815247 29 C 9.562299 10.378007 10.343698 9.514389 8.658688 30 C 8.234567 9.107455 9.142500 8.330748 7.408468 31 C 11.875218 12.706061 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098367 10.206160 10.684477 10.143450 9.078618 39 H 11.160926 12.163164 12.472131 11.843029 10.861092 40 H 9.972157 10.691135 10.516751 9.626169 8.858099 41 H 7.563320 8.369331 8.292334 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250960 8.699097 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563091 13.813031 14.034329 13.027068 11.697852 33 H 9.559080 10.911651 11.471526 10.771619 9.400156 34 H 9.042006 10.324290 10.700812 9.861366 8.512451 35 H 11.271572 12.297759 12.209856 11.065943 9.919738 36 H 6.274997 7.346104 7.333728 6.231872 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599411 8.570663 7.283339 43 H 7.720228 8.969571 9.325620 8.504998 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274454 3.869527 0.000000 35 H 13.418129 6.260962 7.388654 4.275206 0.000000 36 H 8.652556 6.856887 5.466866 4.527233 5.863934 37 H 6.620008 10.761939 7.267143 7.078667 10.180000 38 H 4.588496 12.564317 9.291053 8.960914 11.552707 39 H 2.677953 14.697643 11.630420 11.140954 13.266546 40 H 2.681273 13.366648 11.397688 10.371512 11.180603 41 H 4.606705 10.950714 8.969367 7.953748 9.055995 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518619 10.425824 8.902747 43 H 3.318124 6.060720 7.687970 9.794552 9.031597 41 42 43 41 H 0.000000 42 H 6.540155 0.000000 43 H 6.661205 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282368599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000032 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2670 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2029 726. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000152 -0.000000057 -0.000000102 2 9 -0.000000507 0.000000188 0.000000211 3 9 -0.000000249 0.000000170 0.000000097 4 8 -0.000000078 0.000000132 -0.000000130 5 1 -0.000000121 0.000000081 -0.000000059 6 7 -0.000000376 0.000000415 -0.000000362 7 7 -0.000000419 0.000000351 -0.000000243 8 7 -0.000000268 0.000000293 -0.000000268 9 7 0.000000162 -0.000000101 0.000000040 10 7 0.000000773 -0.000000574 0.000000286 11 6 -0.000000527 0.000000413 -0.000000287 12 6 -0.000000347 0.000000313 -0.000000349 13 6 -0.000000220 0.000000186 -0.000000195 14 6 -0.000000157 0.000000185 -0.000000157 15 6 -0.000000266 0.000000041 0.000000071 16 6 -0.000000298 0.000000175 0.000000103 17 6 -0.000000437 0.000000280 0.000000205 18 6 -0.000000489 0.000000193 0.000000295 19 6 -0.000000536 0.000000126 0.000000124 20 6 -0.000000381 0.000000129 0.000000114 21 6 -0.000000041 0.000000040 -0.000000064 22 6 0.000000069 -0.000000048 0.000000018 23 6 0.000000315 -0.000000151 -0.000000074 24 6 0.000000293 -0.000000202 0.000000027 25 6 0.000000389 -0.000000266 0.000000059 26 6 0.000000535 -0.000000332 0.000000009 27 6 0.000000618 -0.000000441 0.000000089 28 6 0.000000588 -0.000000428 0.000000189 29 6 0.000000468 -0.000000327 0.000000201 30 6 0.000000377 -0.000000295 0.000000131 31 6 0.000000675 -0.000000487 0.000000292 32 1 -0.000000599 0.000000469 -0.000000283 33 1 -0.000000214 0.000000282 -0.000000374 34 1 -0.000000301 0.000000166 0.000000021 35 1 -0.000000557 0.000000163 0.000000383 36 1 -0.000000088 0.000000048 0.000000047 37 1 0.000000408 -0.000000172 -0.000000123 38 1 0.000000543 -0.000000300 -0.000000028 39 1 0.000000720 -0.000000459 0.000000078 40 1 0.000000434 -0.000000358 0.000000288 41 1 0.000000266 -0.000000222 0.000000180 42 1 -0.000000221 0.000000201 -0.000000179 43 1 -0.000000089 0.000000181 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 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 0.000000019 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= 9.55D-12 DEPred=-2.47D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.57395130D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00007 -0.00007 -3.08222 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05907 D81 0.07005 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.742374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341230 7.439994 1.383433 3 9 0 2.915604 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734696 5.741366 4.992850 6 7 0 5.232855 6.059836 1.634853 7 7 0 4.966875 8.137002 2.516457 8 7 0 4.760963 7.180754 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244870 7.411635 1.444662 12 6 0 4.921536 5.954230 2.915366 13 6 0 4.395559 7.545147 4.819533 14 6 0 2.882910 7.327506 5.122017 15 6 0 1.989002 8.115128 4.089765 16 6 0 1.184002 7.418074 3.178644 17 6 0 0.434388 8.130190 2.248611 18 6 0 0.408373 9.530885 2.237432 19 6 0 1.238065 10.186542 3.120790 20 6 0 2.025761 9.511046 4.009956 21 6 0 2.528754 7.836985 6.469165 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078941 6.425108 12.174331 27 6 0 0.735698 6.900968 13.432906 28 6 0 0.573060 8.281290 13.638889 29 6 0 0.760088 9.173039 12.568971 30 6 0 1.102879 8.687303 11.314420 31 6 0 0.218824 8.776018 14.936416 32 1 0 5.470375 7.872775 0.493099 33 1 0 4.800234 5.041098 3.478768 34 1 0 1.170420 6.336580 3.133241 35 1 0 -0.299885 10.041770 1.588200 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589692 4.602991 9.983524 38 1 0 1.205042 5.356362 12.040278 39 1 0 0.594202 6.212614 14.258566 40 1 0 0.635168 10.238387 12.727941 41 1 0 1.248177 9.369642 10.485599 42 1 0 4.649532 8.594098 4.953659 43 1 0 4.966923 6.935417 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386943 14.712260 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051496 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108282 6.396277 6.319814 26 C 4.708113 10.931165 8.470073 7.353274 7.243700 27 C 6.089553 12.109506 9.480972 8.694654 8.577716 28 C 6.799368 12.318276 9.330437 9.185359 9.085957 29 C 6.343520 11.372450 8.115910 8.444487 8.373998 30 C 5.031517 10.112652 6.916198 7.057578 7.002855 31 C 8.226835 13.630186 10.573413 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003929 6.048122 5.638171 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725528 5.255364 5.120913 38 H 4.417922 10.968174 8.861057 7.200733 7.077783 39 H 6.775663 12.967288 10.509125 9.480374 9.347529 40 H 7.177183 11.725281 8.239664 9.071439 9.014643 41 H 4.982831 9.439237 5.971157 6.622274 6.600862 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361111 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630289 12.992333 17 C 5.261972 4.540399 4.593924 6.680198 13.790674 18 C 5.973852 4.775008 5.096957 6.927519 13.765749 19 C 5.932627 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166728 21 C 5.817301 4.653853 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550883 9.484361 3.731348 4.842388 27 C 12.654089 11.772828 10.752142 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946390 10.140493 4.228175 3.520372 30 C 10.846856 9.624834 8.788615 2.840128 4.845253 31 C 14.472378 13.311938 12.439167 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846720 14.429962 36 H 6.332068 4.818020 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179938 10.610679 9.459449 4.089914 5.640755 39 H 13.449854 12.676776 11.608877 5.838484 3.496053 40 H 12.714386 11.289548 10.589806 4.864372 3.502419 41 H 10.255153 8.880052 8.148462 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828930 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063232 7.018714 6.190330 7.090910 26 C 11.552229 10.035721 8.145398 7.335105 8.309308 27 C 12.818401 11.359410 9.380818 8.594377 9.504696 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122956 10.994111 8.713236 7.960495 8.632864 30 C 10.779403 9.622678 7.370876 6.585090 7.301249 31 C 14.462023 13.213010 11.014149 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524385 9.870856 8.192029 7.386676 8.451985 39 H 13.684389 12.143343 10.262617 9.484603 10.438848 40 H 12.512085 11.533151 9.161714 8.448411 8.997732 41 H 10.076998 9.081136 6.733431 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543451 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313152 7.841732 6.714586 24 C 6.613580 7.707739 8.078409 7.443878 6.350732 25 C 7.919943 8.925709 9.174695 8.480110 7.460696 26 C 9.050934 10.091713 10.432520 9.805117 8.779323 27 C 10.277075 11.255675 11.504879 10.834533 9.862493 28 C 10.513569 11.392124 11.470913 10.709931 9.815244 29 C 9.562314 10.378027 10.343715 9.514398 8.658690 30 C 8.234584 9.107477 9.142520 8.330760 7.408472 31 C 11.875217 12.706059 12.722812 11.943092 11.099226 32 H 5.078572 5.339405 5.604988 5.492789 5.188215 33 H 4.337882 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854197 7.743557 38 H 9.098333 10.206114 10.684434 10.143422 9.078605 39 H 11.160899 12.163127 12.472094 11.843003 10.861079 40 H 9.972184 10.691172 10.516785 9.626189 8.858106 41 H 7.563354 8.369376 8.292378 7.409982 6.523695 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250962 8.699099 34 H 3.901882 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665337 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813043 14.034329 13.027055 11.697840 33 H 9.559097 10.911665 11.471527 10.771607 9.400143 34 H 9.041987 10.324273 10.700813 9.861383 8.512470 35 H 11.271539 12.297729 12.209850 11.065965 9.919762 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599411 8.570643 7.283317 43 H 7.720258 8.969596 9.325621 8.504975 7.178282 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418124 6.260965 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564344 9.291085 8.960879 11.552654 39 H 2.677953 14.697662 11.630443 11.140927 13.266500 40 H 2.681273 13.366626 11.397666 10.371541 11.180645 41 H 4.606705 10.950690 8.969341 7.953784 9.056046 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550269 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702925 7.112742 8.518662 10.425855 8.902711 43 H 3.318123 6.060723 7.688025 9.794591 9.031557 41 42 43 41 H 0.000000 42 H 6.540110 0.000000 43 H 6.661155 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282526424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000057 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1962 1835. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000182 -0.000000036 -0.000000132 2 9 -0.000000496 0.000000206 0.000000234 3 9 -0.000000347 0.000000117 0.000000046 4 8 -0.000000146 0.000000116 -0.000000150 5 1 -0.000000083 0.000000088 -0.000000059 6 7 -0.000000511 0.000000397 -0.000000365 7 7 -0.000000427 0.000000348 -0.000000215 8 7 -0.000000359 0.000000277 -0.000000234 9 7 0.000000161 -0.000000127 0.000000055 10 7 0.000000766 -0.000000575 0.000000290 11 6 -0.000000436 0.000000402 -0.000000298 12 6 -0.000000213 0.000000330 -0.000000342 13 6 -0.000000162 0.000000220 -0.000000221 14 6 -0.000000130 0.000000026 0.000000001 15 6 -0.000000298 0.000000278 0.000000018 16 6 -0.000000387 0.000000134 0.000000057 17 6 -0.000000466 0.000000050 0.000000157 18 6 -0.000000523 0.000000175 0.000000228 19 6 -0.000000341 0.000000216 0.000000351 20 6 -0.000000300 0.000000175 0.000000103 21 6 -0.000000059 0.000000040 0.000000023 22 6 0.000000092 -0.000000028 -0.000000072 23 6 0.000000295 -0.000000123 -0.000000061 24 6 0.000000288 -0.000000163 -0.000000028 25 6 0.000000408 -0.000000263 0.000000080 26 6 0.000000526 -0.000000307 0.000000047 27 6 0.000000644 -0.000000401 0.000000085 28 6 0.000000595 -0.000000419 0.000000166 29 6 0.000000445 -0.000000375 0.000000198 30 6 0.000000343 -0.000000275 0.000000177 31 6 0.000000692 -0.000000509 0.000000230 32 1 -0.000000602 0.000000481 -0.000000293 33 1 -0.000000213 0.000000295 -0.000000382 34 1 -0.000000290 0.000000157 0.000000029 35 1 -0.000000623 0.000000217 0.000000325 36 1 -0.000000071 0.000000023 0.000000026 37 1 0.000000393 -0.000000186 -0.000000101 38 1 0.000000579 -0.000000318 -0.000000032 39 1 0.000000737 -0.000000451 0.000000069 40 1 0.000000420 -0.000000379 0.000000280 41 1 0.000000245 -0.000000231 0.000000181 42 1 -0.000000213 0.000000212 -0.000000166 43 1 -0.000000115 0.000000187 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000024 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= 1.00D-11 DEPred=-7.74D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.00356882D-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: 0.42194 0.57806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 0.00000 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-0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.662432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322857 7.730769 2 9 0 -0.341229 7.440014 1.383431 3 9 0 2.915618 10.185427 4.810312 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992848 6 7 0 5.232849 6.059825 1.634853 7 7 0 4.966878 8.136992 2.516459 8 7 0 4.760961 7.180744 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244871 7.411625 1.444663 12 6 0 4.921529 5.954220 2.915366 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089764 16 6 0 1.184002 7.418084 3.178643 17 6 0 0.434393 8.130204 2.248610 18 6 0 0.408386 9.530901 2.237432 19 6 0 1.238081 10.186552 3.120791 20 6 0 2.025773 9.511050 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078985 6.425111 12.174341 27 6 0 0.735742 6.900970 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760044 9.173035 12.568961 30 6 0 1.102836 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872764 0.493101 33 1 0 4.800223 5.041088 3.478767 34 1 0 1.170414 6.336590 3.133239 35 1 0 -0.299869 10.041790 1.588199 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205124 5.356369 12.040296 39 1 0 0.594280 6.212618 14.258584 40 1 0 0.635090 10.238380 12.727924 41 1 0 1.248102 9.369636 10.485582 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966919 6.935404 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698569 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931184 8.470072 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694654 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343519 11.372434 8.115915 8.444486 8.373992 30 C 5.031517 10.112635 6.916202 7.057577 7.002847 31 C 8.226834 13.630186 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255364 5.120913 38 H 4.417921 10.968207 8.861053 7.200733 7.077795 39 H 6.775662 12.967314 10.509122 9.480374 9.347538 40 H 7.177183 11.725254 8.239671 9.071439 9.014632 41 H 4.982830 9.439204 5.971165 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775007 5.096957 6.927520 13.765751 19 C 5.932626 4.297656 4.643828 6.191729 12.975131 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381713 8.394090 2.446095 5.404887 26 C 11.334409 10.550874 9.484351 3.731347 4.842388 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946399 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109495 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348815 7.729696 38 H 11.179922 10.610661 9.459430 4.089911 5.640755 39 H 13.449842 12.676763 11.608863 5.838483 3.496053 40 H 12.714398 11.289563 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148480 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212598 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552221 10.035712 8.145386 7.335103 8.309314 27 C 12.818394 11.359402 9.380808 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585092 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930062 6.572364 5.720983 6.872480 38 H 11.524368 9.870838 8.192008 7.386672 8.451994 39 H 13.684377 12.143330 10.262602 9.484601 10.438856 40 H 12.512098 11.533164 9.161731 8.448414 8.997725 41 H 10.077013 9.081151 6.733452 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714587 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091728 10.432535 9.805127 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815246 29 C 9.562305 10.378015 10.343705 9.514392 8.658689 30 C 8.234573 9.107464 9.142508 8.330753 7.408469 31 C 11.875217 12.706060 12.722814 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098352 10.206140 10.684459 10.143438 9.078612 39 H 11.160915 12.163148 12.472115 11.843018 10.861086 40 H 9.972168 10.691150 10.516765 9.626177 8.858102 41 H 7.563334 8.369350 8.292352 7.409966 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324648 6.650969 8.023771 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874213 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563097 13.813037 14.034329 13.027062 11.697847 33 H 9.559087 10.911657 11.471526 10.771614 9.400151 34 H 9.041998 10.324282 10.700812 9.861373 8.512459 35 H 11.271557 12.297746 12.209853 11.065952 9.919748 36 H 6.274998 7.346105 7.333727 6.231869 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342152 9.491164 9.599411 8.570655 7.283330 43 H 7.720241 8.969581 9.325620 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418127 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078666 10.179997 38 H 4.588495 12.564329 9.291067 8.960899 11.552684 39 H 2.677953 14.697651 11.630430 11.140942 13.266526 40 H 2.681273 13.366639 11.397679 10.371524 11.180620 41 H 4.606705 10.950704 8.969356 7.953763 9.056016 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518638 10.425837 8.902732 43 H 3.318123 6.060721 7.687993 9.794569 9.031580 41 42 43 41 H 0.000000 42 H 6.540136 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282373725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3283 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2461 2027. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000053 -0.000000133 2 9 -0.000000498 0.000000198 0.000000227 3 9 -0.000000228 0.000000196 0.000000126 4 8 -0.000000101 0.000000147 -0.000000135 5 1 -0.000000114 0.000000073 -0.000000059 6 7 -0.000000419 0.000000410 -0.000000378 7 7 -0.000000428 0.000000328 -0.000000229 8 7 -0.000000296 0.000000309 -0.000000262 9 7 0.000000168 -0.000000074 0.000000016 10 7 0.000000772 -0.000000574 0.000000288 11 6 -0.000000494 0.000000416 -0.000000285 12 6 -0.000000302 0.000000323 -0.000000335 13 6 -0.000000218 0.000000195 -0.000000205 14 6 -0.000000143 0.000000163 -0.000000116 15 6 -0.000000293 0.000000066 0.000000037 16 6 -0.000000316 0.000000186 0.000000102 17 6 -0.000000415 0.000000282 0.000000212 18 6 -0.000000486 0.000000193 0.000000300 19 6 -0.000000531 0.000000082 0.000000129 20 6 -0.000000414 0.000000104 0.000000068 21 6 -0.000000038 0.000000029 -0.000000060 22 6 0.000000076 -0.000000036 -0.000000016 23 6 0.000000310 -0.000000172 -0.000000065 24 6 0.000000290 -0.000000189 0.000000018 25 6 0.000000391 -0.000000263 0.000000080 26 6 0.000000523 -0.000000329 0.000000040 27 6 0.000000619 -0.000000409 0.000000094 28 6 0.000000586 -0.000000425 0.000000200 29 6 0.000000460 -0.000000348 0.000000223 30 6 0.000000369 -0.000000272 0.000000144 31 6 0.000000688 -0.000000505 0.000000242 32 1 -0.000000600 0.000000472 -0.000000285 33 1 -0.000000214 0.000000280 -0.000000374 34 1 -0.000000297 0.000000172 0.000000024 35 1 -0.000000554 0.000000162 0.000000388 36 1 -0.000000083 0.000000039 0.000000046 37 1 0.000000398 -0.000000196 -0.000000101 38 1 0.000000553 -0.000000317 -0.000000034 39 1 0.000000721 -0.000000457 0.000000071 40 1 0.000000434 -0.000000364 0.000000284 41 1 0.000000265 -0.000000221 0.000000174 42 1 -0.000000216 0.000000197 -0.000000174 43 1 -0.000000093 0.000000181 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000019 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= -4.00D-11 DEPred=-9.66D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.82338951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 -0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05911 -0.00000 0.00000 -0.00005 -0.00005 0.05906 D81 0.07002 -0.00000 0.00000 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0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.248762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322856 7.730772 2 9 0 -0.341231 7.439988 1.383435 3 9 0 2.915601 10.185428 4.810310 4 8 0 2.685870 5.923681 5.016329 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232856 6.059839 1.634852 7 7 0 4.966873 8.137005 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865841 7.708021 8.759968 10 7 0 -0.068936 9.176331 15.990334 11 6 0 5.244869 7.411639 1.444660 12 6 0 4.921538 5.954233 2.915365 13 6 0 4.395560 7.545149 4.819532 14 6 0 2.882912 7.327506 5.122017 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178645 17 6 0 0.434386 8.130185 2.248613 18 6 0 0.408369 9.530881 2.237434 19 6 0 1.238060 10.186539 3.120791 20 6 0 2.025759 9.511044 4.009956 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078929 6.425107 12.174329 27 6 0 0.735685 6.900968 13.432903 28 6 0 0.573059 8.281291 13.638889 29 6 0 0.760100 9.173041 12.568973 30 6 0 1.102890 8.687304 11.314422 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470372 7.872778 0.493097 33 1 0 4.800239 5.041101 3.478767 34 1 0 1.170422 6.336577 3.133242 35 1 0 -0.299891 10.041765 1.588202 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589695 4.602990 9.983525 38 1 0 1.205019 5.356360 12.040273 39 1 0 0.594179 6.212613 14.258561 40 1 0 0.635189 10.238389 12.727945 41 1 0 1.248199 9.369643 10.485603 42 1 0 4.649532 8.594100 4.953659 43 1 0 4.966926 6.935420 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858607 5.747910 5.698569 4.235571 4.859494 7 N 6.549112 5.472251 3.696690 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615450 11.772742 11.661763 11 C 7.299923 5.586507 4.944390 4.638891 5.263151 12 C 5.578372 5.678998 5.051496 3.068093 3.810145 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379899 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142335 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887322 2.979354 23 C 1.705932 8.486933 6.657553 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931158 8.470074 7.353274 7.243698 27 C 6.089554 12.109499 9.480972 8.694655 8.577714 28 C 6.799368 12.318273 9.330437 9.185359 9.085957 29 C 6.343520 11.372452 8.115909 8.444487 8.374000 30 C 5.031518 10.112654 6.916196 7.057578 7.002857 31 C 8.226835 13.630183 10.573413 10.612740 10.506259 32 H 8.350514 5.895315 5.523905 5.657920 6.224625 33 H 5.003931 6.048123 5.638171 2.759276 3.490036 34 H 4.814404 2.562115 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725529 5.255364 5.120913 38 H 4.417923 10.968163 8.861059 7.200733 7.077779 39 H 6.775663 12.967278 10.509125 9.480374 9.347526 40 H 7.177183 11.725286 8.239662 9.071440 9.014646 41 H 4.982831 9.439243 5.971155 6.622274 6.600865 42 H 4.952360 6.243891 2.357836 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051123 6.984402 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063461 15.586124 12 C 1.322038 2.219387 1.354248 6.824401 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630287 12.992332 17 C 5.261972 4.540399 4.593924 6.680196 13.790672 18 C 5.973852 4.775008 5.096957 6.927517 13.765746 19 C 5.932627 4.297657 4.643829 6.191726 12.975126 20 C 5.276117 3.573329 3.634121 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870828 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792828 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334421 10.550887 9.484365 3.731348 4.842388 27 C 12.654092 11.772831 10.752146 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216897 10.946388 10.140492 4.228175 3.520372 30 C 10.846855 9.624832 8.788613 2.840127 4.845253 31 C 14.472379 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338793 4.246764 3.703477 5.833053 13.225166 35 H 6.816831 5.677020 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924781 7.692355 3.348816 7.729699 38 H 11.179944 10.610685 9.459455 4.089914 5.640754 39 H 13.449858 12.676780 11.608882 5.838484 3.496053 40 H 12.714383 11.289544 10.589802 4.864371 3.502419 41 H 10.255150 8.880048 8.148457 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548020 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798335 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547354 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078190 7.636936 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552233 10.035725 8.145402 7.335105 8.309306 27 C 12.818404 11.359414 9.380821 8.594378 9.504694 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122954 10.994109 8.713234 7.960495 8.632864 30 C 10.779401 9.622677 7.370874 6.585089 7.301249 31 C 14.462023 13.213011 11.014150 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539623 3.776841 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222688 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524390 9.870862 8.192036 7.386677 8.451982 39 H 13.684393 12.143348 10.262622 9.484604 10.438845 40 H 12.512081 11.533148 9.161710 8.448410 8.997733 41 H 10.076994 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050930 10.091707 10.432514 9.805113 8.779321 27 C 10.277071 11.255669 11.504873 10.834529 9.862490 28 C 10.513567 11.392122 11.470910 10.709929 9.815242 29 C 9.562315 10.378028 10.343716 9.514398 8.658690 30 C 8.234585 9.107478 9.142521 8.330760 7.408472 31 C 11.875215 12.706057 12.722809 11.943089 11.099225 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579318 9.256433 8.854196 7.743557 38 H 9.098327 10.206105 10.684425 10.143416 9.078602 39 H 11.160894 12.163119 12.472086 11.842998 10.861076 40 H 9.972187 10.691175 10.516788 9.626191 8.858106 41 H 7.563358 8.369382 8.292383 7.409985 6.523696 42 H 4.067384 5.029904 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192486 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699101 34 H 3.901881 4.645473 6.324646 6.650967 8.023769 35 H 6.056905 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475564 5.226294 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813046 14.034329 13.027053 11.697838 33 H 9.559101 10.911669 11.471528 10.771606 9.400142 34 H 9.041983 10.324269 10.700811 9.861385 8.512472 35 H 11.271532 12.297722 12.209847 11.065966 9.919764 36 H 6.275001 7.346107 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342171 9.491179 9.599412 8.570640 7.283314 43 H 7.720264 8.969601 9.325622 8.504973 7.178279 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274452 3.869524 0.000000 35 H 13.418121 6.260965 7.388653 4.275206 0.000000 36 H 8.652552 6.856887 5.466866 4.527234 5.863935 37 H 6.620014 10.761941 7.267146 7.078664 10.179992 38 H 4.588495 12.564349 9.291092 8.960872 11.552643 39 H 2.677953 14.697666 11.630449 11.140922 13.266490 40 H 2.681273 13.366623 11.397664 10.371544 11.180649 41 H 4.606705 10.950686 8.969338 7.953789 9.056052 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518670 10.425861 8.902705 43 H 3.318123 6.060725 7.688035 9.794599 9.031552 41 42 43 41 H 0.000000 42 H 6.540103 0.000000 43 H 6.661148 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282711810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000042 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2166 1869. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3344 1791. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000172 -0.000000026 -0.000000115 2 9 -0.000000509 0.000000190 0.000000215 3 9 -0.000000377 0.000000089 0.000000018 4 8 -0.000000144 0.000000100 -0.000000146 5 1 -0.000000076 0.000000098 -0.000000060 6 7 -0.000000485 0.000000393 -0.000000349 7 7 -0.000000427 0.000000363 -0.000000214 8 7 -0.000000341 0.000000265 -0.000000246 9 7 0.000000160 -0.000000164 0.000000072 10 7 0.000000767 -0.000000575 0.000000290 11 6 -0.000000453 0.000000398 -0.000000303 12 6 -0.000000241 0.000000324 -0.000000347 13 6 -0.000000148 0.000000225 -0.000000214 14 6 -0.000000153 0.000000014 0.000000011 15 6 -0.000000267 0.000000299 0.000000040 16 6 -0.000000384 0.000000109 0.000000053 17 6 -0.000000494 0.000000004 0.000000145 18 6 -0.000000545 0.000000166 0.000000194 19 6 -0.000000299 0.000000307 0.000000403 20 6 -0.000000254 0.000000189 0.000000141 21 6 -0.000000067 0.000000042 0.000000054 22 6 0.000000093 -0.000000029 -0.000000067 23 6 0.000000300 -0.000000103 -0.000000069 24 6 0.000000292 -0.000000152 -0.000000042 25 6 0.000000408 -0.000000261 0.000000066 26 6 0.000000531 -0.000000309 0.000000030 27 6 0.000000643 -0.000000414 0.000000083 28 6 0.000000596 -0.000000417 0.000000156 29 6 0.000000451 -0.000000371 0.000000184 30 6 0.000000346 -0.000000286 0.000000175 31 6 0.000000687 -0.000000503 0.000000249 32 1 -0.000000600 0.000000482 -0.000000294 33 1 -0.000000213 0.000000301 -0.000000386 34 1 -0.000000292 0.000000149 0.000000026 35 1 -0.000000641 0.000000231 0.000000304 36 1 -0.000000071 0.000000016 0.000000021 37 1 0.000000397 -0.000000169 -0.000000114 38 1 0.000000577 -0.000000308 -0.000000030 39 1 0.000000738 -0.000000452 0.000000071 40 1 0.000000419 -0.000000382 0.000000280 41 1 0.000000243 -0.000000237 0.000000189 42 1 -0.000000219 0.000000212 -0.000000169 43 1 -0.000000117 0.000000189 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000032 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 6.37D-12 DEPred=-4.25D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.20562598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 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0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18861 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 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-3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D79 -3.08223 0.00000 0.00000 0.00009 0.00009 -3.08214 D80 0.05906 0.00000 0.00000 0.00009 0.00009 0.05916 D81 0.06997 0.00000 0.00000 0.00010 0.00010 0.07007 D82 -3.07192 0.00000 0.00000 0.00010 0.00010 -3.07182 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00795 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.439244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177164 5.322857 7.730767 2 9 0 -0.341229 7.440035 1.383430 3 9 0 2.915634 10.185425 4.810315 4 8 0 2.685848 5.923681 5.016325 5 1 0 1.734675 5.741376 4.992846 6 7 0 5.232843 6.059814 1.634853 7 7 0 4.966882 8.136982 2.516461 8 7 0 4.760960 7.180734 3.466588 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068940 9.176323 15.990335 11 6 0 5.244871 7.411614 1.444664 12 6 0 4.921522 5.954210 2.915366 13 6 0 4.395559 7.545128 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989009 8.115138 4.089764 16 6 0 1.184001 7.418094 3.178642 17 6 0 0.434397 8.130220 2.248610 18 6 0 0.408400 9.530917 2.237432 19 6 0 1.238098 10.186562 3.120792 20 6 0 2.025785 9.511055 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744774 5.481120 9.373385 24 6 0 1.628070 6.824103 9.750509 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079032 6.425115 12.174352 27 6 0 0.735788 6.900973 13.432927 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.759997 9.173031 12.568951 30 6 0 1.102789 8.687296 11.314399 31 6 0 0.218820 8.776014 14.936416 32 1 0 5.470381 7.872753 0.493103 33 1 0 4.800212 5.041077 3.478766 34 1 0 1.170406 6.336601 3.133238 35 1 0 -0.299852 10.041811 1.588199 36 1 0 2.529013 8.913008 6.599092 37 1 0 1.589659 4.602993 9.983519 38 1 0 1.205212 5.356376 12.040315 39 1 0 0.594363 6.212624 14.258603 40 1 0 0.635006 10.238373 12.727905 41 1 0 1.248020 9.369631 10.485563 42 1 0 4.649543 8.594075 4.953665 43 1 0 4.966915 6.935390 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235572 4.859496 7 N 6.549108 5.472252 3.696688 4.043654 4.724254 8 N 5.320802 5.517166 3.773460 2.878881 3.682339 9 N 2.616333 7.704303 4.779053 4.227428 4.251600 10 N 9.386941 14.712258 11.615456 11.772741 11.661760 11 C 7.299920 5.586508 4.944388 4.638891 5.263152 12 C 5.578369 5.679001 5.051495 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364856 4.938092 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479231 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708111 10.931203 8.470070 7.353274 7.243713 27 C 6.089552 12.109539 9.480970 8.694655 8.577727 28 C 6.799366 12.318276 9.330442 9.185359 9.085954 29 C 6.343519 11.372416 8.115920 8.444486 8.373984 30 C 5.031516 10.112616 6.916207 7.057577 7.002839 31 C 8.226833 13.630185 10.573419 10.612740 10.506256 32 H 8.350511 5.895315 5.523903 5.657919 6.224626 33 H 5.003928 6.048127 5.638171 2.759278 3.490040 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259517 7.725529 5.255365 5.120913 38 H 4.417920 10.968241 8.861048 7.200733 7.077808 39 H 6.775661 12.967342 10.509120 9.480375 9.347547 40 H 7.177182 11.725223 8.239679 9.071438 9.014621 41 H 4.982830 9.439168 5.971173 6.622272 6.600834 42 H 4.952356 6.243893 2.357835 3.315273 4.078712 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056371 0.000000 10 N 15.617343 14.421686 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685405 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412795 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907106 3.596372 5.630289 12.992332 17 C 5.261973 4.540398 4.593925 6.680199 13.790674 18 C 5.973852 4.775005 5.096956 6.927521 13.765752 19 C 5.932626 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573326 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929899 23 C 8.508019 8.028262 6.846628 2.313014 7.792824 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381711 8.394089 2.446095 5.404887 26 C 11.334400 10.550864 9.484340 3.731345 4.842387 27 C 12.654074 11.772812 10.752125 4.874925 3.516411 28 C 13.066959 11.959722 11.055563 5.079744 2.596641 29 C 12.216913 10.946408 10.140511 4.228178 3.520372 30 C 10.846871 9.624852 8.788634 2.840131 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338797 4.246766 3.703479 5.833053 13.225164 35 H 6.816831 5.677018 6.109494 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729692 38 H 11.179905 10.610642 9.459409 4.089909 5.640755 39 H 13.449829 12.676750 11.608848 5.838481 3.496052 40 H 12.714411 11.289579 10.589837 4.864376 3.502419 41 H 10.255182 8.880087 8.148499 2.473928 5.663415 42 H 4.216305 2.499920 2.054591 4.798128 12.017121 43 H 3.995448 3.238785 2.082301 4.548017 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608708 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596004 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441166 9.063231 7.018711 6.190329 7.090912 26 C 11.552212 10.035702 8.145374 7.335100 8.309319 27 C 12.818386 11.359394 9.380798 8.594374 9.504706 28 C 13.087448 11.803322 9.640252 8.875936 9.654963 29 C 12.122972 10.994126 8.713256 7.960499 8.632857 30 C 10.779419 9.622695 7.370899 6.585094 7.301240 31 C 14.462024 13.213011 11.014151 10.272195 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539626 3.776846 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687922 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524351 9.870819 8.191985 7.386667 8.452003 39 H 13.684365 12.143316 10.262586 9.484598 10.438864 40 H 12.512112 11.533179 9.161749 8.448418 8.997718 41 H 10.077028 9.081168 6.733475 5.967476 6.559654 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313157 7.841736 6.714589 24 C 6.613581 7.707742 8.078414 7.443881 6.350734 25 C 7.919944 8.925712 9.174699 8.480114 7.460699 26 C 9.050956 10.091743 10.432551 9.805138 8.779334 27 C 10.277094 11.255702 11.504907 10.834553 9.862503 28 C 10.513569 11.392125 11.470916 10.709936 9.815247 29 C 9.562295 10.378001 10.343693 9.514386 8.658686 30 C 8.234562 9.107449 9.142494 8.330745 7.408466 31 C 11.875216 12.706060 12.722815 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492785 5.188212 33 H 4.337887 5.487844 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402569 35 H 3.408111 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922623 2.704536 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098372 10.206168 10.684485 10.143455 9.078620 39 H 11.160930 12.163170 12.472137 11.843033 10.861094 40 H 9.972151 10.691126 10.516743 9.626164 8.858097 41 H 7.563312 8.369320 8.292324 7.409948 6.523679 42 H 4.067385 5.029905 5.122782 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053447 4.756049 3.029810 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490063 5.565241 4.981127 3.770229 2.428835 30 C 5.121787 4.177528 3.802531 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250961 8.699098 34 H 3.901880 4.645473 6.324649 6.650969 8.023770 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940216 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240424 4.874210 2.723821 2.752497 2.168449 39 H 8.188758 6.904823 5.071873 4.665337 3.412386 40 H 6.965973 6.202908 5.925862 4.637705 3.412164 41 H 4.485615 3.782062 4.074827 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939008 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563088 13.813029 14.034329 13.027070 11.697855 33 H 9.559077 10.911649 11.471526 10.771622 9.400160 34 H 9.042009 10.324291 10.700811 9.861362 8.512446 35 H 11.271576 12.297763 12.209855 11.065937 9.919732 36 H 6.274996 7.346103 7.333729 6.231873 4.931448 37 H 2.894930 4.231811 5.284417 5.315830 4.323172 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342138 9.491152 9.599412 8.570668 7.283344 43 H 7.720222 8.969567 9.325620 8.505004 7.178313 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090131 5.274454 3.869530 0.000000 35 H 13.418128 6.260962 7.388655 4.275206 0.000000 36 H 8.652556 6.856886 5.466867 4.527232 5.863934 37 H 6.620007 10.761939 7.267144 7.078666 10.179999 38 H 4.588496 12.564312 9.291048 8.960919 11.552716 39 H 2.677953 14.697639 11.630416 11.140958 13.266553 40 H 2.681273 13.366653 11.397693 10.371505 11.180592 41 H 4.606705 10.950719 8.969373 7.953740 9.055983 42 H 10.923358 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633927 2.223915 0.000000 39 H 8.348835 4.675240 2.455015 0.000000 40 H 6.550283 6.340388 4.963044 4.307127 0.000000 41 H 4.117536 4.805164 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518611 10.425818 8.902755 43 H 3.318124 6.060720 7.687960 9.794545 9.031606 41 42 43 41 H 0.000000 42 H 6.540164 0.000000 43 H 6.661216 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282333200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000078 0.000045 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2855 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2151 1830. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000140 -0.000000067 -0.000000098 2 9 -0.000000490 0.000000202 0.000000229 3 9 -0.000000192 0.000000205 0.000000127 4 8 -0.000000040 0.000000138 -0.000000120 5 1 -0.000000147 0.000000076 -0.000000060 6 7 -0.000000306 0.000000418 -0.000000371 7 7 -0.000000422 0.000000334 -0.000000249 8 7 -0.000000223 0.000000311 -0.000000281 9 7 0.000000160 -0.000000065 0.000000026 10 7 0.000000777 -0.000000576 0.000000279 11 6 -0.000000570 0.000000431 -0.000000283 12 6 -0.000000419 0.000000317 -0.000000341 13 6 -0.000000236 0.000000163 -0.000000199 14 6 -0.000000169 0.000000268 -0.000000223 15 6 -0.000000272 -0.000000080 0.000000073 16 6 -0.000000277 0.000000225 0.000000096 17 6 -0.000000400 0.000000405 0.000000242 18 6 -0.000000468 0.000000169 0.000000342 19 6 -0.000000646 0.000000046 -0.000000008 20 6 -0.000000437 0.000000105 0.000000110 21 6 -0.000000027 0.000000036 -0.000000111 22 6 0.000000067 -0.000000063 0.000000038 23 6 0.000000328 -0.000000180 -0.000000094 24 6 0.000000297 -0.000000214 0.000000066 25 6 0.000000376 -0.000000265 0.000000058 26 6 0.000000533 -0.000000338 0.000000017 27 6 0.000000605 -0.000000440 0.000000095 28 6 0.000000587 -0.000000445 0.000000195 29 6 0.000000474 -0.000000314 0.000000217 30 6 0.000000387 -0.000000294 0.000000118 31 6 0.000000671 -0.000000480 0.000000310 32 1 -0.000000597 0.000000464 -0.000000281 33 1 -0.000000217 0.000000269 -0.000000366 34 1 -0.000000303 0.000000175 0.000000021 35 1 -0.000000514 0.000000136 0.000000419 36 1 -0.000000097 0.000000062 0.000000057 37 1 0.000000410 -0.000000187 -0.000000117 38 1 0.000000529 -0.000000303 -0.000000027 39 1 0.000000713 -0.000000459 0.000000080 40 1 0.000000440 -0.000000349 0.000000292 41 1 0.000000276 -0.000000214 0.000000173 42 1 -0.000000223 0.000000198 -0.000000183 43 1 -0.000000079 0.000000178 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000777 RMS 0.000000311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000041 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= 4.09D-11 DEPred=-1.44D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.33328986D-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: 0.40916 0.59084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 0.00000 -0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 0.00000 -0.00000 1.78863 A4 1.78401 0.00000 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0.00000 0.06700 D59 -3.13531 0.00000 -0.00000 0.00000 -0.00000 -3.13531 D60 -0.05614 -0.00000 -0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 -0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 -0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 -0.00000 0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 -0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 -0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 -0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 -0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 -0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 -0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 -0.00000 0.00000 0.01033 D75 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00001 0.00000 -0.00001 -3.12582 D78 0.00566 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D79 -3.08214 -0.00000 -0.00005 0.00000 -0.00005 -3.08220 D80 0.05916 -0.00000 -0.00005 -0.00000 -0.00005 0.05910 D81 0.07007 -0.00000 -0.00006 0.00000 -0.00006 0.07001 D82 -3.07182 -0.00000 -0.00006 0.00000 -0.00006 -3.07188 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00795 -0.00000 -0.00001 -0.00000 -0.00001 0.00794 D85 0.00269 0.00000 -0.00000 0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00001 0.00000 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00001 -0.00000 0.00001 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.946938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177178 5.322857 7.730770 2 9 0 -0.341230 7.440007 1.383433 3 9 0 2.915614 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734689 5.741369 4.992849 6 7 0 5.232851 6.059829 1.634853 7 7 0 4.966877 8.136996 2.516458 8 7 0 4.760962 7.180747 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990335 11 6 0 5.244870 7.411628 1.444662 12 6 0 4.921531 5.954224 2.915365 13 6 0 4.395559 7.545141 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418081 3.178644 17 6 0 0.434391 8.130200 2.248612 18 6 0 0.408382 9.530896 2.237433 19 6 0 1.238076 10.186549 3.120791 20 6 0 2.025769 9.511049 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744786 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078971 6.425111 12.174338 27 6 0 0.735728 6.900970 13.432913 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760058 9.173037 12.568964 30 6 0 1.102849 8.687301 11.314413 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872768 0.493100 33 1 0 4.800227 5.041091 3.478767 34 1 0 1.170416 6.336587 3.133240 35 1 0 -0.299874 10.041784 1.588200 36 1 0 2.529006 8.913009 6.599091 37 1 0 1.589680 4.602992 9.983522 38 1 0 1.205098 5.356367 12.040290 39 1 0 0.594255 6.212617 14.258578 40 1 0 0.635114 10.238382 12.727929 41 1 0 1.248126 9.369638 10.485587 42 1 0 4.649536 8.594090 4.953661 43 1 0 4.966921 6.935408 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472252 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772742 11.661762 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931177 8.470072 7.353274 7.243704 27 C 6.089553 12.109516 9.480971 8.694654 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372438 8.115913 8.444486 8.373994 30 C 5.031517 10.112639 6.916201 7.057577 7.002850 31 C 8.226835 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638171 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417921 10.968195 8.861054 7.200733 7.077791 39 H 6.775662 12.967305 10.509123 9.480374 9.347535 40 H 7.177183 11.725261 8.239669 9.071439 9.014636 41 H 4.982830 9.439213 5.971162 6.622273 6.600852 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907106 3.596371 5.630288 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334412 10.550877 9.484355 3.731347 4.842388 27 C 12.654084 11.772823 10.752137 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946396 10.140500 4.228176 3.520372 30 C 10.846861 9.624840 8.788622 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677020 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348815 7.729696 38 H 11.179928 10.610667 9.459436 4.089912 5.640755 39 H 13.449846 12.676768 11.608868 5.838483 3.496053 40 H 12.714394 11.289558 10.589817 4.864373 3.502419 41 H 10.255163 8.880064 8.148474 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090910 26 C 11.552224 10.035715 8.145390 7.335103 8.309312 27 C 12.818396 11.359405 9.380812 8.594376 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122961 10.994116 8.713243 7.960497 8.632861 30 C 10.779409 9.622684 7.370884 6.585091 7.301246 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524374 9.870844 8.192015 7.386673 8.451991 39 H 13.684381 12.143334 10.262607 9.484601 10.438853 40 H 12.512094 11.533161 9.161726 8.448413 8.997727 41 H 10.077008 9.081147 6.733446 5.967471 6.559667 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050941 10.091722 10.432530 9.805123 8.779326 27 C 10.277080 11.255683 11.504887 10.834539 9.862496 28 C 10.513568 11.392124 11.470913 10.709932 9.815245 29 C 9.562307 10.378017 10.343707 9.514393 8.658689 30 C 8.234576 9.107467 9.142511 8.330754 7.408470 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098345 10.206131 10.684450 10.143432 9.078610 39 H 11.160909 12.163140 12.472107 11.843012 10.861084 40 H 9.972173 10.691156 10.516770 9.626180 8.858103 41 H 7.563340 8.369357 8.292359 7.409971 6.523689 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808249 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488606 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240430 4.874213 2.723820 2.752499 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485608 3.782058 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027060 11.697845 33 H 9.559091 10.911660 11.471527 10.771613 9.400149 34 H 9.041994 10.324279 10.700812 9.861376 8.512462 35 H 11.271550 12.297739 12.209851 11.065955 9.919751 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315834 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342157 9.491168 9.599411 8.570651 7.283326 43 H 7.720247 8.969587 9.325621 8.504985 7.178293 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418125 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564334 9.291073 8.960892 11.552673 39 H 2.677953 14.697655 11.630435 11.140937 13.266516 40 H 2.681273 13.366635 11.397676 10.371529 11.180626 41 H 4.606705 10.950700 8.969352 7.953769 9.056024 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340394 4.963044 4.307127 0.000000 41 H 4.117525 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518645 10.425843 8.902725 43 H 3.318123 6.060723 7.688004 9.794576 9.031574 41 42 43 41 H 0.000000 42 H 6.540128 0.000000 43 H 6.661175 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282470488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3201 3078. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000176 -0.000000042 -0.000000165 2 9 -0.000000493 0.000000206 0.000000231 3 9 -0.000000293 0.000000142 0.000000069 4 8 -0.000000118 0.000000130 -0.000000137 5 1 -0.000000097 0.000000081 -0.000000059 6 7 -0.000000425 0.000000396 -0.000000372 7 7 -0.000000425 0.000000327 -0.000000222 8 7 -0.000000299 0.000000293 -0.000000268 9 7 0.000000178 -0.000000082 -0.000000019 10 7 0.000000766 -0.000000570 0.000000300 11 6 -0.000000493 0.000000432 -0.000000287 12 6 -0.000000301 0.000000332 -0.000000324 13 6 -0.000000192 0.000000196 -0.000000208 14 6 -0.000000155 0.000000148 -0.000000059 15 6 -0.000000309 0.000000151 0.000000011 16 6 -0.000000325 0.000000188 0.000000092 17 6 -0.000000430 0.000000197 0.000000203 18 6 -0.000000490 0.000000192 0.000000284 19 6 -0.000000460 0.000000091 0.000000209 20 6 -0.000000364 0.000000141 0.000000102 21 6 -0.000000048 0.000000033 -0.000000030 22 6 0.000000089 -0.000000014 -0.000000052 23 6 0.000000308 -0.000000191 -0.000000070 24 6 0.000000285 -0.000000149 0.000000036 25 6 0.000000392 -0.000000246 0.000000079 26 6 0.000000520 -0.000000330 0.000000087 27 6 0.000000618 -0.000000332 0.000000118 28 6 0.000000585 -0.000000415 0.000000203 29 6 0.000000441 -0.000000398 0.000000271 30 6 0.000000348 -0.000000243 0.000000176 31 6 0.000000719 -0.000000547 0.000000135 32 1 -0.000000599 0.000000472 -0.000000289 33 1 -0.000000214 0.000000287 -0.000000379 34 1 -0.000000296 0.000000171 0.000000025 35 1 -0.000000576 0.000000180 0.000000366 36 1 -0.000000080 0.000000014 0.000000038 37 1 0.000000392 -0.000000225 -0.000000079 38 1 0.000000565 -0.000000333 -0.000000039 39 1 0.000000735 -0.000000453 0.000000055 40 1 0.000000430 -0.000000387 0.000000271 41 1 0.000000257 -0.000000227 0.000000169 42 1 -0.000000219 0.000000194 -0.000000175 43 1 -0.000000102 0.000000188 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000016 Search for a local minimum. Step number 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= -1.86D-11 DEPred=-1.95D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.80207086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85001 0.14999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 -0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 -0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 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-0.00000 0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.017752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322856 7.730769 2 9 0 -0.341229 7.440012 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180745 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089765 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130203 2.248611 18 6 0 0.408385 9.530899 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025772 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078980 6.425111 12.174340 27 6 0 0.735737 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760049 9.173036 12.568962 30 6 0 1.102840 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493101 33 1 0 4.800224 5.041089 3.478766 34 1 0 1.170414 6.336589 3.133239 35 1 0 -0.299871 10.041788 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589677 4.602992 9.983522 38 1 0 1.205115 5.356368 12.040295 39 1 0 0.594271 6.212618 14.258582 40 1 0 0.635098 10.238381 12.727925 41 1 0 1.248110 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935405 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320804 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931182 8.470072 7.353274 7.243706 27 C 6.089553 12.109520 9.480971 8.694655 8.577721 28 C 6.799368 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112636 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417922 10.968203 8.861053 7.200733 7.077794 39 H 6.775663 12.967311 10.509123 9.480374 9.347537 40 H 7.177183 11.725256 8.239670 9.071439 9.014633 41 H 4.982830 9.439207 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842387 27 C 12.654083 11.772821 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179924 10.610664 9.459432 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496052 40 H 12.714397 11.289561 10.589820 4.864373 3.502419 41 H 10.255166 8.880067 8.148478 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908836 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035713 8.145388 7.335103 8.309313 27 C 12.818395 11.359403 9.380810 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386673 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081150 6.733450 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925711 9.174697 8.480112 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779328 27 C 10.277083 11.255687 11.504891 10.834541 9.862497 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234574 9.107464 9.142509 8.330753 7.408469 31 C 11.875217 12.706059 12.722813 11.943093 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098350 10.206138 10.684456 10.143436 9.078611 39 H 11.160913 12.163145 12.472112 11.843016 10.861085 40 H 9.972170 10.691152 10.516766 9.626178 8.858102 41 H 7.563336 8.369352 8.292354 7.409967 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637705 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027062 11.697846 33 H 9.559089 10.911659 11.471527 10.771614 9.400151 34 H 9.041997 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297744 12.209852 11.065952 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570654 7.283329 43 H 7.720243 8.969583 9.325621 8.504988 7.178296 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179996 38 H 4.588495 12.564331 9.291070 8.960897 11.552680 39 H 2.677953 14.697652 11.630432 11.140941 13.266523 40 H 2.681273 13.366638 11.397678 10.371526 11.180622 41 H 4.606705 10.950702 8.969355 7.953765 9.056018 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518640 10.425839 8.902730 43 H 3.318123 6.060722 7.687997 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661181 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282473910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000007 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000000041 -0.000000116 2 9 -0.000000522 0.000000175 0.000000195 3 9 -0.000000327 0.000000116 0.000000046 4 8 -0.000000111 0.000000112 -0.000000139 5 1 -0.000000094 0.000000091 -0.000000059 6 7 -0.000000422 0.000000405 -0.000000356 7 7 -0.000000423 0.000000361 -0.000000226 8 7 -0.000000299 0.000000278 -0.000000268 9 7 0.000000162 -0.000000133 0.000000047 10 7 0.000000769 -0.000000571 0.000000295 11 6 -0.000000497 0.000000405 -0.000000295 12 6 -0.000000302 0.000000317 -0.000000341 13 6 -0.000000184 0.000000203 -0.000000198 14 6 -0.000000160 0.000000107 -0.000000075 15 6 -0.000000260 0.000000190 0.000000060 16 6 -0.000000327 0.000000127 0.000000094 17 6 -0.000000471 0.000000143 0.000000173 18 6 -0.000000512 0.000000212 0.000000248 19 6 -0.000000404 0.000000192 0.000000282 20 6 -0.000000312 0.000000175 0.000000128 21 6 -0.000000056 0.000000044 -0.000000002 22 6 0.000000080 -0.000000038 -0.000000014 23 6 0.000000308 -0.000000125 -0.000000070 24 6 0.000000290 -0.000000172 -0.000000003 25 6 0.000000397 -0.000000256 0.000000055 26 6 0.000000534 -0.000000327 0.000000013 27 6 0.000000626 -0.000000431 0.000000088 28 6 0.000000590 -0.000000415 0.000000181 29 6 0.000000464 -0.000000348 0.000000189 30 6 0.000000366 -0.000000290 0.000000148 31 6 0.000000682 -0.000000498 0.000000267 32 1 -0.000000600 0.000000475 -0.000000287 33 1 -0.000000212 0.000000293 -0.000000382 34 1 -0.000000300 0.000000154 0.000000020 35 1 -0.000000604 0.000000195 0.000000339 36 1 -0.000000081 0.000000027 0.000000036 37 1 0.000000405 -0.000000172 -0.000000118 38 1 0.000000554 -0.000000304 -0.000000031 39 1 0.000000724 -0.000000459 0.000000074 40 1 0.000000432 -0.000000370 0.000000284 41 1 0.000000260 -0.000000233 0.000000188 42 1 -0.000000222 0.000000202 -0.000000176 43 1 -0.000000104 0.000000187 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 0.000000012 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 Trust test= 0.00D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.11910010D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 -0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 -0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08219 -0.00000 0.00000 -0.00002 -0.00002 -3.08221 D80 0.05911 -0.00000 0.00000 -0.00002 -0.00002 0.05909 D81 0.07002 -0.00000 0.00000 -0.00002 -0.00002 0.06999 D82 -3.07187 -0.00000 0.00000 -0.00002 -0.00002 -3.07189 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13516 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.455313D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177182 5.322857 7.730771 2 9 0 -0.341231 7.440000 1.383434 3 9 0 2.915609 10.185427 4.810311 4 8 0 2.685865 5.923681 5.016328 5 1 0 1.734693 5.741367 4.992850 6 7 0 5.232853 6.059833 1.634852 7 7 0 4.966875 8.137000 2.516457 8 7 0 4.760962 7.180751 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444661 12 6 0 4.921534 5.954228 2.915365 13 6 0 4.395560 7.545144 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418077 3.178645 17 6 0 0.434389 8.130194 2.248612 18 6 0 0.408377 9.530890 2.237433 19 6 0 1.238070 10.186545 3.120791 20 6 0 2.025765 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078954 6.425109 12.174334 27 6 0 0.735711 6.900969 13.432909 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760074 9.173038 12.568968 30 6 0 1.102866 8.687302 11.314416 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470374 7.872772 0.493099 33 1 0 4.800232 5.041095 3.478767 34 1 0 1.170418 6.336583 3.133241 35 1 0 -0.299881 10.041776 1.588201 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589687 4.602991 9.983523 38 1 0 1.205067 5.356364 12.040284 39 1 0 0.594224 6.212615 14.258571 40 1 0 0.635144 10.238385 12.727935 41 1 0 1.248155 9.369640 10.485594 42 1 0 4.649534 8.594094 4.953660 43 1 0 4.966923 6.935413 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235571 4.859495 7 N 6.549111 5.472252 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708112 10.931169 8.470073 7.353274 7.243702 27 C 6.089553 12.109509 9.480971 8.694654 8.577717 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115911 8.444486 8.373996 30 C 5.031517 10.112645 6.916199 7.057577 7.002852 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048124 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968182 8.861056 7.200733 7.077786 39 H 6.775663 12.967294 10.509124 9.480374 9.347531 40 H 7.177183 11.725271 8.239667 9.071439 9.014639 41 H 4.982830 9.439225 5.971160 6.622274 6.600857 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540399 4.593924 6.680197 13.790672 18 C 5.973851 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643828 6.191727 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550881 9.484359 3.731347 4.842388 27 C 12.654087 11.772826 10.752140 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946393 10.140496 4.228176 3.520372 30 C 10.846859 9.624837 8.788618 2.840128 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179934 10.610674 9.459444 4.089913 5.640755 39 H 13.449851 12.676773 11.608873 5.838483 3.496053 40 H 12.714390 11.289553 10.589811 4.864372 3.502419 41 H 10.255158 8.880057 8.148467 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552227 10.035719 8.145395 7.335104 8.309309 27 C 12.818399 11.359408 9.380816 8.594377 9.504697 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122958 10.994114 8.713239 7.960496 8.632863 30 C 10.779406 9.622681 7.370880 6.585090 7.301247 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872478 38 H 11.524380 9.870851 8.192023 7.386675 8.451987 39 H 13.684386 12.143340 10.262613 9.484602 10.438850 40 H 12.512089 11.533156 9.161720 8.448412 8.997729 41 H 10.077002 9.081141 6.733438 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480110 7.460696 26 C 9.050936 10.091716 10.432524 9.805119 8.779324 27 C 10.277076 11.255677 11.504882 10.834535 9.862494 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562310 10.378021 10.343711 9.514395 8.658689 30 C 8.234579 9.107471 9.142515 8.330757 7.408471 31 C 11.875216 12.706058 12.722811 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256435 8.854197 7.743558 38 H 9.098338 10.206121 10.684440 10.143426 9.078607 39 H 11.160903 12.163131 12.472099 11.843006 10.861081 40 H 9.972178 10.691164 10.516777 9.626185 8.858104 41 H 7.563347 8.369367 8.292369 7.409977 6.523692 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324646 6.650968 8.023769 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563103 13.813042 14.034329 13.027057 11.697842 33 H 9.559095 10.911664 11.471528 10.771610 9.400146 34 H 9.041989 10.324275 10.700811 9.861379 8.512466 35 H 11.271543 12.297732 12.209849 11.065959 9.919756 36 H 6.275000 7.346106 7.333726 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342162 9.491172 9.599411 8.570647 7.283321 43 H 7.720254 8.969592 9.325622 8.504981 7.178287 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418123 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078664 10.179994 38 H 4.588495 12.564340 9.291081 8.960883 11.552661 39 H 2.677953 14.697659 11.630441 11.140930 13.266506 40 H 2.681273 13.366630 11.397671 10.371535 11.180635 41 H 4.606705 10.950694 8.969347 7.953777 9.056036 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340395 4.963044 4.307127 0.000000 41 H 4.117522 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518655 10.425850 8.902717 43 H 3.318123 6.060723 7.688017 9.794585 9.031565 41 42 43 41 H 0.000000 42 H 6.540118 0.000000 43 H 6.661164 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282822522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000020 -0.000012 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2682 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 -0.000000037 -0.000000131 2 9 -0.000000481 0.000000218 0.000000250 3 9 -0.000000282 0.000000158 0.000000084 4 8 -0.000000122 0.000000127 -0.000000137 5 1 -0.000000100 0.000000081 -0.000000060 6 7 -0.000000450 0.000000398 -0.000000373 7 7 -0.000000428 0.000000325 -0.000000223 8 7 -0.000000319 0.000000290 -0.000000243 9 7 0.000000167 -0.000000094 0.000000026 10 7 0.000000771 -0.000000577 0.000000283 11 6 -0.000000473 0.000000422 -0.000000296 12 6 -0.000000274 0.000000336 -0.000000337 13 6 -0.000000184 0.000000209 -0.000000220 14 6 -0.000000142 0.000000110 -0.000000056 15 6 -0.000000308 0.000000143 0.000000017 16 6 -0.000000357 0.000000184 0.000000062 17 6 -0.000000428 0.000000180 0.000000193 18 6 -0.000000510 0.000000147 0.000000268 19 6 -0.000000460 0.000000163 0.000000205 20 6 -0.000000355 0.000000131 0.000000106 21 6 -0.000000047 0.000000031 -0.000000022 22 6 0.000000088 -0.000000036 -0.000000060 23 6 0.000000307 -0.000000172 -0.000000076 24 6 0.000000288 -0.000000164 0.000000009 25 6 0.000000398 -0.000000264 0.000000077 26 6 0.000000519 -0.000000327 0.000000072 27 6 0.000000626 -0.000000367 0.000000101 28 6 0.000000589 -0.000000425 0.000000184 29 6 0.000000446 -0.000000380 0.000000243 30 6 0.000000351 -0.000000253 0.000000172 31 6 0.000000698 -0.000000519 0.000000207 32 1 -0.000000599 0.000000475 -0.000000290 33 1 -0.000000215 0.000000286 -0.000000376 34 1 -0.000000293 0.000000170 0.000000028 35 1 -0.000000578 0.000000188 0.000000364 36 1 -0.000000077 0.000000031 0.000000033 37 1 0.000000394 -0.000000202 -0.000000093 38 1 0.000000570 -0.000000323 -0.000000035 39 1 0.000000735 -0.000000452 0.000000062 40 1 0.000000425 -0.000000376 0.000000276 41 1 0.000000254 -0.000000223 0.000000168 42 1 -0.000000213 0.000000205 -0.000000170 43 1 -0.000000104 0.000000183 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000306 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 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 Trust test= 0.00D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.81053851D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00004 0.00004 -3.08217 D80 0.05909 0.00000 0.00000 0.00004 0.00004 0.05913 D81 0.06999 0.00000 0.00000 0.00004 0.00004 0.07003 D82 -3.07189 0.00000 0.00000 0.00004 0.00004 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.526968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177172 5.322856 7.730769 2 9 0 -0.341229 7.440020 1.383431 3 9 0 2.915623 10.185426 4.810313 4 8 0 2.685855 5.923681 5.016326 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232847 6.059823 1.634853 7 7 0 4.966879 8.136990 2.516459 8 7 0 4.760961 7.180741 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176326 15.990335 11 6 0 5.244870 7.411622 1.444663 12 6 0 4.921527 5.954218 2.915365 13 6 0 4.395559 7.545135 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184002 7.418087 3.178643 17 6 0 0.434394 8.130209 2.248611 18 6 0 0.408390 9.530905 2.237433 19 6 0 1.238085 10.186555 3.120792 20 6 0 2.025776 9.511052 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078997 6.425113 12.174344 27 6 0 0.735754 6.900971 13.432919 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760031 9.173034 12.568958 30 6 0 1.102823 8.687299 11.314407 31 6 0 0.218821 8.776016 14.936416 32 1 0 5.470378 7.872762 0.493101 33 1 0 4.800220 5.041085 3.478766 34 1 0 1.170412 6.336593 3.133239 35 1 0 -0.299865 10.041796 1.588200 36 1 0 2.529009 8.913009 6.599092 37 1 0 1.589671 4.602992 9.983521 38 1 0 1.205147 5.356371 12.040301 39 1 0 0.594302 6.212620 14.258589 40 1 0 0.635067 10.238378 12.727919 41 1 0 1.248080 9.369635 10.485577 42 1 0 4.649539 8.594083 4.953663 43 1 0 4.966918 6.935400 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712258 11.615454 11.772742 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931188 8.470071 7.353274 7.243708 27 C 6.089553 12.109526 9.480971 8.694655 8.577723 28 C 6.799367 12.318275 9.330440 9.185359 9.085955 29 C 6.343519 11.372429 8.115916 8.444486 8.373990 30 C 5.031517 10.112629 6.916203 7.057577 7.002845 31 C 8.226834 13.630185 10.573416 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048125 5.638171 2.759277 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417921 10.968216 8.861052 7.200733 7.077799 39 H 6.775662 12.967321 10.509122 9.480375 9.347540 40 H 7.177183 11.725244 8.239673 9.071439 9.014629 41 H 4.982830 9.439193 5.971167 6.622273 6.600844 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573327 3.634120 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792825 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334407 10.550871 9.484349 3.731346 4.842387 27 C 12.654080 11.772818 10.752132 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216908 10.946401 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788627 2.840130 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846721 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224714 8.924779 7.692353 3.348816 7.729695 38 H 11.179918 10.610657 9.459425 4.089911 5.640755 39 H 13.449839 12.676760 11.608860 5.838482 3.496052 40 H 12.714402 11.289567 10.589826 4.864374 3.502419 41 H 10.255171 8.880074 8.148485 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552219 10.035710 8.145383 7.335102 8.309315 27 C 12.818392 11.359401 9.380806 8.594376 9.504702 28 C 13.087448 11.803322 9.640253 8.875935 9.654963 29 C 12.122966 10.994121 8.713249 7.960498 8.632859 30 C 10.779413 9.622689 7.370890 6.585092 7.301243 31 C 14.462024 13.213011 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872480 38 H 11.524364 9.870834 8.192002 7.386671 8.451997 39 H 13.684374 12.143327 10.262598 9.484600 10.438858 40 H 12.512102 11.533169 9.161736 8.448415 8.997723 41 H 10.077017 9.081156 6.733459 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480113 7.460698 26 C 9.050948 10.091732 10.432539 9.805130 8.779330 27 C 10.277086 11.255691 11.504896 10.834545 9.862499 28 C 10.513568 11.392125 11.470914 10.709934 9.815246 29 C 9.562302 10.378010 10.343701 9.514390 8.658688 30 C 8.234570 9.107459 9.142504 8.330750 7.408468 31 C 11.875216 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854199 7.743559 38 H 9.098357 10.206147 10.684465 10.143442 9.078614 39 H 11.160918 12.163153 12.472120 11.843021 10.861088 40 H 9.972163 10.691143 10.516758 9.626173 8.858100 41 H 7.563328 8.369341 8.292344 7.409961 6.523685 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637705 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563095 13.813035 14.034329 13.027064 11.697849 33 H 9.559086 10.911656 11.471527 10.771617 9.400154 34 H 9.042000 10.324285 10.700811 9.861370 8.512455 35 H 11.271562 12.297750 12.209852 11.065947 9.919743 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342149 9.491161 9.599412 8.570658 7.283334 43 H 7.720237 8.969578 9.325621 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869527 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267145 7.078666 10.179997 38 H 4.588495 12.564325 9.291063 8.960904 11.552692 39 H 2.677953 14.697648 11.630427 11.140946 13.266532 40 H 2.681273 13.366643 11.397683 10.371519 11.180611 41 H 4.606705 10.950708 8.969361 7.953757 9.056006 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518631 10.425832 8.902738 43 H 3.318124 6.060722 7.687985 9.794563 9.031588 41 42 43 41 H 0.000000 42 H 6.540144 0.000000 43 H 6.661193 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282436362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2470 2247. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000145 -0.000000024 -0.000000083 2 9 -0.000000509 0.000000184 0.000000204 3 9 -0.000000300 0.000000130 0.000000059 4 8 -0.000000091 0.000000112 -0.000000131 5 1 -0.000000104 0.000000096 -0.000000060 6 7 -0.000000375 0.000000404 -0.000000347 7 7 -0.000000422 0.000000366 -0.000000231 8 7 -0.000000266 0.000000280 -0.000000287 9 7 0.000000163 -0.000000088 0.000000043 10 7 0.000000773 -0.000000575 0.000000285 11 6 -0.000000529 0.000000415 -0.000000288 12 6 -0.000000354 0.000000311 -0.000000339 13 6 -0.000000190 0.000000190 -0.000000198 14 6 -0.000000173 0.000000144 -0.000000116 15 6 -0.000000246 0.000000102 0.000000076 16 6 -0.000000319 0.000000148 0.000000081 17 6 -0.000000470 0.000000185 0.000000190 18 6 -0.000000512 0.000000178 0.000000251 19 6 -0.000000462 0.000000214 0.000000217 20 6 -0.000000315 0.000000161 0.000000150 21 6 -0.000000053 0.000000050 -0.000000023 22 6 0.000000084 -0.000000083 -0.000000020 23 6 0.000000323 -0.000000138 -0.000000105 24 6 0.000000291 -0.000000226 0.000000037 25 6 0.000000391 -0.000000259 0.000000048 26 6 0.000000533 -0.000000335 0.000000027 27 6 0.000000618 -0.000000417 0.000000091 28 6 0.000000591 -0.000000429 0.000000179 29 6 0.000000464 -0.000000347 0.000000214 30 6 0.000000368 -0.000000280 0.000000151 31 6 0.000000682 -0.000000496 0.000000268 32 1 -0.000000599 0.000000472 -0.000000287 33 1 -0.000000213 0.000000290 -0.000000381 34 1 -0.000000300 0.000000161 0.000000022 35 1 -0.000000586 0.000000187 0.000000354 36 1 -0.000000087 0.000000041 0.000000042 37 1 0.000000408 -0.000000162 -0.000000126 38 1 0.000000547 -0.000000298 -0.000000031 39 1 0.000000725 -0.000000455 0.000000070 40 1 0.000000433 -0.000000369 0.000000282 41 1 0.000000263 -0.000000225 0.000000179 42 1 -0.000000227 0.000000201 -0.000000180 43 1 -0.000000098 0.000000186 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 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= 3.68D-11 DEPred=-2.53D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.29816891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 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-3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00004 -0.00004 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00004 -0.00004 0.05908 D81 0.07003 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.267830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.322857 7.730771 2 9 0 -0.341230 7.439997 1.383433 3 9 0 2.915607 10.185428 4.810311 4 8 0 2.685865 5.923681 5.016329 5 1 0 1.734694 5.741367 4.992850 6 7 0 5.232854 6.059834 1.634853 7 7 0 4.966875 8.137001 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244870 7.411634 1.444662 12 6 0 4.921534 5.954229 2.915365 13 6 0 4.395559 7.545145 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418076 3.178644 17 6 0 0.434389 8.130192 2.248612 18 6 0 0.408376 9.530888 2.237433 19 6 0 1.238068 10.186544 3.120790 20 6 0 2.025764 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078949 6.425109 12.174333 27 6 0 0.735705 6.900968 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760081 9.173039 12.568969 30 6 0 1.102871 8.687302 11.314418 31 6 0 0.218823 8.776018 14.936416 32 1 0 5.470375 7.872773 0.493099 33 1 0 4.800233 5.041096 3.478767 34 1 0 1.170419 6.336581 3.133241 35 1 0 -0.299882 10.041773 1.588200 36 1 0 2.529003 8.913010 6.599091 37 1 0 1.589689 4.602991 9.983524 38 1 0 1.205056 5.356363 12.040281 39 1 0 0.594214 6.212615 14.258569 40 1 0 0.635155 10.238386 12.727938 41 1 0 1.248165 9.369641 10.485596 42 1 0 4.649533 8.594096 4.953660 43 1 0 4.966923 6.935415 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235571 4.859494 7 N 6.549111 5.472252 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712259 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263151 12 C 5.578371 5.678998 5.051495 3.068093 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657552 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931168 8.470073 7.353274 7.243701 27 C 6.089553 12.109508 9.480971 8.694654 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372446 8.115911 8.444486 8.373997 30 C 5.031517 10.112648 6.916198 7.057577 7.002854 31 C 8.226835 13.630185 10.573414 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417922 10.968179 8.861057 7.200733 7.077785 39 H 6.775663 12.967291 10.509124 9.480374 9.347530 40 H 7.177183 11.725276 8.239665 9.071439 9.014641 41 H 4.982830 9.439230 5.971159 6.622274 6.600859 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992333 17 C 5.261972 4.540399 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550882 9.484360 3.731347 4.842387 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216900 10.946392 10.140495 4.228176 3.520372 30 C 10.846858 9.624836 8.788617 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179936 10.610676 9.459446 4.089913 5.640755 39 H 13.449852 12.676774 11.608875 5.838483 3.496053 40 H 12.714388 11.289551 10.589809 4.864372 3.502419 41 H 10.255156 8.880055 8.148465 2.473923 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929847 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035720 8.145396 7.335104 8.309309 27 C 12.818400 11.359409 9.380817 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122957 10.994112 8.713237 7.960496 8.632863 30 C 10.779405 9.622679 7.370878 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872478 38 H 11.524382 9.870853 8.192026 7.386675 8.451987 39 H 13.684387 12.143341 10.262615 9.484602 10.438849 40 H 12.512087 11.533154 9.161717 8.448411 8.997731 41 H 10.077000 9.081138 6.733435 5.967469 6.559672 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050936 10.091715 10.432522 9.805118 8.779324 27 C 10.277076 11.255676 11.504881 10.834534 9.862493 28 C 10.513568 11.392124 11.470912 10.709931 9.815244 29 C 9.562312 10.378024 10.343713 9.514397 8.658690 30 C 8.234581 9.107474 9.142517 8.330758 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743557 38 H 9.098336 10.206118 10.684437 10.143424 9.078606 39 H 11.160901 12.163129 12.472097 11.843005 10.861080 40 H 9.972181 10.691167 10.516781 9.626187 8.858105 41 H 7.563350 8.369371 8.292373 7.409979 6.523693 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250963 8.699099 34 H 3.901881 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874215 2.723820 2.752499 2.168450 39 H 8.188762 6.904826 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563104 13.813042 14.034329 13.027056 11.697841 33 H 9.559096 10.911664 11.471527 10.771609 9.400145 34 H 9.041988 10.324274 10.700812 9.861381 8.512468 35 H 11.271542 12.297731 12.209850 11.065962 9.919759 36 H 6.275000 7.346106 7.333726 6.231865 4.931440 37 H 2.894929 4.231813 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342164 9.491173 9.599411 8.570645 7.283319 43 H 7.720256 8.969594 9.325621 8.504978 7.178285 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564342 9.291083 8.960881 11.552658 39 H 2.677953 14.697660 11.630442 11.140929 13.266503 40 H 2.681273 13.366628 11.397669 10.371538 11.180640 41 H 4.606704 10.950692 8.969344 7.953780 9.056041 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223908 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117521 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518658 10.425852 8.902714 43 H 3.318123 6.060723 7.688020 9.794588 9.031561 41 42 43 41 H 0.000000 42 H 6.540114 0.000000 43 H 6.661160 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282757319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000037 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3221. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2479 1704. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000179 -0.000000061 -0.000000134 2 9 -0.000000498 0.000000204 0.000000233 3 9 -0.000000307 0.000000143 0.000000069 4 8 -0.000000119 0.000000123 -0.000000145 5 1 -0.000000106 0.000000077 -0.000000059 6 7 -0.000000482 0.000000406 -0.000000373 7 7 -0.000000423 0.000000339 -0.000000227 8 7 -0.000000345 0.000000289 -0.000000217 9 7 0.000000159 -0.000000146 0.000000057 10 7 0.000000764 -0.000000570 0.000000303 11 6 -0.000000454 0.000000401 -0.000000300 12 6 -0.000000234 0.000000330 -0.000000357 13 6 -0.000000185 0.000000209 -0.000000219 14 6 -0.000000130 0.000000093 -0.000000036 15 6 -0.000000296 0.000000209 0.000000029 16 6 -0.000000356 0.000000157 0.000000081 17 6 -0.000000451 0.000000139 0.000000162 18 6 -0.000000505 0.000000178 0.000000264 19 6 -0.000000411 0.000000177 0.000000264 20 6 -0.000000347 0.000000140 0.000000090 21 6 -0.000000053 0.000000033 -0.000000006 22 6 0.000000080 -0.000000010 -0.000000030 23 6 0.000000294 -0.000000120 -0.000000052 24 6 0.000000292 -0.000000142 -0.000000034 25 6 0.000000403 -0.000000263 0.000000084 26 6 0.000000532 -0.000000304 0.000000020 27 6 0.000000641 -0.000000419 0.000000085 28 6 0.000000588 -0.000000415 0.000000188 29 6 0.000000451 -0.000000360 0.000000185 30 6 0.000000354 -0.000000294 0.000000155 31 6 0.000000693 -0.000000510 0.000000230 32 1 -0.000000601 0.000000477 -0.000000289 33 1 -0.000000215 0.000000286 -0.000000373 34 1 -0.000000293 0.000000155 0.000000026 35 1 -0.000000597 0.000000198 0.000000348 36 1 -0.000000074 0.000000023 0.000000030 37 1 0.000000395 -0.000000190 -0.000000102 38 1 0.000000571 -0.000000315 -0.000000029 39 1 0.000000733 -0.000000455 0.000000076 40 1 0.000000422 -0.000000371 0.000000283 41 1 0.000000248 -0.000000234 0.000000188 42 1 -0.000000211 0.000000210 -0.000000167 43 1 -0.000000106 0.000000183 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000306 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 0.000000014 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= -5.59D-11 DEPred=-3.27D-12 R= 1.71D+01 Trust test= 1.71D+01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.21506982D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 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1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 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-3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08222 0.00000 0.00000 0.00006 0.00006 -3.08215 D80 0.05908 0.00000 0.00000 0.00006 0.00006 0.05914 D81 0.06999 0.00000 0.00000 0.00007 0.00007 0.07005 D82 -3.07190 0.00000 0.00000 0.00007 0.00007 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.600173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322856 7.730768 2 9 0 -0.341229 7.440029 1.383430 3 9 0 2.915630 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232844 6.059818 1.634853 7 7 0 4.966881 8.136985 2.516460 8 7 0 4.760960 7.180737 3.466588 9 7 0 1.865840 7.708023 8.759968 10 7 0 -0.068939 9.176324 15.990335 11 6 0 5.244871 7.411617 1.444664 12 6 0 4.921524 5.954213 2.915366 13 6 0 4.395559 7.545131 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418092 3.178642 17 6 0 0.434396 8.130216 2.248610 18 6 0 0.408396 9.530912 2.237432 19 6 0 1.238093 10.186560 3.120792 20 6 0 2.025782 9.511054 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184882 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079018 6.425114 12.174349 27 6 0 0.735775 6.900972 13.432924 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760010 9.173032 12.568954 30 6 0 1.102803 8.687297 11.314402 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470380 7.872756 0.493102 33 1 0 4.800215 5.041080 3.478766 34 1 0 1.170408 6.336598 3.133238 35 1 0 -0.299857 10.041805 1.588199 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589664 4.602993 9.983520 38 1 0 1.205187 5.356374 12.040310 39 1 0 0.594339 6.212622 14.258598 40 1 0 0.635030 10.238375 12.727911 41 1 0 1.248044 9.369632 10.485569 42 1 0 4.649542 8.594078 4.953664 43 1 0 4.966916 6.935394 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043654 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712258 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.679000 5.051496 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931198 8.470070 7.353274 7.243712 27 C 6.089552 12.109534 9.480970 8.694655 8.577725 28 C 6.799367 12.318276 9.330441 9.185359 9.085955 29 C 6.343519 11.372422 8.115918 8.444486 8.373986 30 C 5.031517 10.112622 6.916205 7.057577 7.002842 31 C 8.226834 13.630185 10.573418 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003928 6.048126 5.638171 2.759277 3.490039 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968232 8.861049 7.200733 7.077805 39 H 6.775662 12.967334 10.509121 9.480375 9.347544 40 H 7.177182 11.725232 8.239677 9.071438 9.014624 41 H 4.982830 9.439178 5.971170 6.622272 6.600838 42 H 4.952357 6.243892 2.357835 3.315273 4.078712 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907105 3.596371 5.630289 12.992333 17 C 5.261973 4.540398 4.593924 6.680199 13.790674 18 C 5.973852 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297654 4.643828 6.191730 12.975132 20 C 5.276116 3.573327 3.634120 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842387 27 C 12.654076 11.772815 10.752127 4.874925 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216911 10.946405 10.140509 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338796 4.246765 3.703479 5.833054 13.225164 35 H 6.816831 5.677018 6.109495 7.846722 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924779 7.692353 3.348815 7.729693 38 H 11.179910 10.610648 9.459415 4.089909 5.640755 39 H 13.449833 12.676754 11.608853 5.838482 3.496052 40 H 12.714408 11.289574 10.589833 4.864375 3.502419 41 H 10.255178 8.880082 8.148493 2.473927 5.663415 42 H 4.216305 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090912 26 C 11.552214 10.035705 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504705 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122969 10.994124 8.713253 7.960499 8.632858 30 C 10.779417 9.622692 7.370895 6.585093 7.301241 31 C 14.462024 13.213010 11.014151 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524356 9.870825 8.191992 7.386669 8.452001 39 H 13.684368 12.143320 10.262591 9.484599 10.438862 40 H 12.512108 11.533175 9.161744 8.448417 8.997720 41 H 10.077024 9.081163 6.733469 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841736 6.714588 24 C 6.613581 7.707742 8.078413 7.443881 6.350734 25 C 7.919944 8.925712 9.174699 8.480114 7.460699 26 C 9.050953 10.091739 10.432547 9.805135 8.779332 27 C 10.277091 11.255698 11.504903 10.834550 9.862502 28 C 10.513569 11.392125 11.470916 10.709935 9.815247 29 C 9.562298 10.378005 10.343696 9.514388 8.658687 30 C 8.234565 9.107453 9.142498 8.330747 7.408467 31 C 11.875217 12.706060 12.722814 11.943096 11.099230 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743559 38 H 9.098367 10.206160 10.684477 10.143450 9.078618 39 H 11.160926 12.163164 12.472131 11.843028 10.861092 40 H 9.972156 10.691133 10.516749 9.626168 8.858098 41 H 7.563318 8.369329 8.292332 7.409953 6.523681 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417455 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251459 8.982974 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637704 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475562 5.226287 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563091 13.813031 14.034329 13.027068 11.697852 33 H 9.559080 10.911651 11.471526 10.771620 9.400157 34 H 9.042006 10.324289 10.700811 9.861365 8.512450 35 H 11.271571 12.297758 12.209854 11.065941 9.919736 36 H 6.274997 7.346104 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599412 8.570664 7.283340 43 H 7.720228 8.969571 9.325620 8.505000 7.178309 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274454 3.869528 0.000000 35 H 13.418127 6.260962 7.388655 4.275206 0.000000 36 H 8.652556 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267144 7.078666 10.179999 38 H 4.588496 12.564317 9.291053 8.960914 11.552707 39 H 2.677953 14.697642 11.630420 11.140954 13.266545 40 H 2.681273 13.366649 11.397689 10.371511 11.180600 41 H 4.606705 10.950715 8.969368 7.953747 9.055992 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518618 10.425823 8.902748 43 H 3.318124 6.060721 7.687969 9.794552 9.031599 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661207 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282289226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000053 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000146 -0.000000053 -0.000000103 2 9 -0.000000497 0.000000194 0.000000217 3 9 -0.000000249 0.000000165 0.000000093 4 8 -0.000000068 0.000000124 -0.000000128 5 1 -0.000000122 0.000000090 -0.000000059 6 7 -0.000000342 0.000000411 -0.000000352 7 7 -0.000000423 0.000000361 -0.000000244 8 7 -0.000000240 0.000000292 -0.000000298 9 7 0.000000164 -0.000000095 0.000000033 10 7 0.000000776 -0.000000576 0.000000281 11 6 -0.000000550 0.000000423 -0.000000277 12 6 -0.000000389 0.000000303 -0.000000337 13 6 -0.000000212 0.000000181 -0.000000195 14 6 -0.000000172 0.000000184 -0.000000180 15 6 -0.000000256 0.000000010 0.000000077 16 6 -0.000000309 0.000000177 0.000000077 17 6 -0.000000436 0.000000288 0.000000221 18 6 -0.000000491 0.000000180 0.000000292 19 6 -0.000000551 0.000000119 0.000000112 20 6 -0.000000365 0.000000156 0.000000132 21 6 -0.000000040 0.000000043 -0.000000063 22 6 0.000000069 -0.000000055 0.000000028 23 6 0.000000322 -0.000000156 -0.000000083 24 6 0.000000299 -0.000000206 0.000000035 25 6 0.000000383 -0.000000264 0.000000050 26 6 0.000000532 -0.000000334 0.000000022 27 6 0.000000610 -0.000000428 0.000000095 28 6 0.000000589 -0.000000435 0.000000184 29 6 0.000000470 -0.000000332 0.000000218 30 6 0.000000377 -0.000000289 0.000000138 31 6 0.000000677 -0.000000490 0.000000285 32 1 -0.000000597 0.000000469 -0.000000284 33 1 -0.000000214 0.000000282 -0.000000376 34 1 -0.000000301 0.000000169 0.000000023 35 1 -0.000000552 0.000000161 0.000000385 36 1 -0.000000093 0.000000060 0.000000051 37 1 0.000000409 -0.000000175 -0.000000124 38 1 0.000000538 -0.000000302 -0.000000027 39 1 0.000000719 -0.000000456 0.000000074 40 1 0.000000436 -0.000000362 0.000000287 41 1 0.000000269 -0.000000219 0.000000177 42 1 -0.000000226 0.000000203 -0.000000181 43 1 -0.000000088 0.000000181 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000776 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 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= 4.46D-11 DEPred=-6.60D-12 R=-6.75D+00 Trust test=-6.75D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-9.54400788D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40887 0.59113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 -0.00000 2.59600 R5 1.83071 0.00000 -0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 -0.00000 2.65567 R43 2.70819 0.00000 -0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 0.00000 1.54964 A2 1.90048 -0.00000 -0.00000 0.00000 -0.00000 1.90048 A3 1.78863 0.00000 -0.00000 0.00000 0.00000 1.78863 A4 1.78401 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0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 -0.00000 0.00000 -0.00000 -3.12582 D78 0.00565 -0.00000 -0.00000 0.00000 -0.00000 0.00565 D79 -3.08215 -0.00000 -0.00004 0.00000 -0.00004 -3.08219 D80 0.05914 -0.00000 -0.00004 0.00000 -0.00004 0.05911 D81 0.07005 -0.00000 -0.00004 -0.00000 -0.00004 0.07001 D82 -3.07183 -0.00000 -0.00004 -0.00000 -0.00004 -3.07187 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 -0.00000 0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.010860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322857 7.730770 2 9 0 -0.341229 7.440010 1.383432 3 9 0 2.915616 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760962 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411627 1.444663 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178643 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237432 19 6 0 1.238078 10.186550 3.120791 20 6 0 2.025771 9.511050 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078977 6.425111 12.174339 27 6 0 0.735734 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760052 9.173036 12.568963 30 6 0 1.102843 8.687300 11.314412 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493100 33 1 0 4.800226 5.041090 3.478767 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299872 10.041786 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602992 9.983522 38 1 0 1.205109 5.356368 12.040293 39 1 0 0.594266 6.212618 14.258581 40 1 0 0.635104 10.238381 12.727927 41 1 0 1.248115 9.369637 10.485585 42 1 0 4.649537 8.594089 4.953661 43 1 0 4.966920 6.935406 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698569 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931180 8.470072 7.353274 7.243705 27 C 6.089553 12.109518 9.480971 8.694654 8.577720 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115914 8.444486 8.373993 30 C 5.031517 10.112637 6.916201 7.057577 7.002849 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417921 10.968200 8.861054 7.200733 7.077793 39 H 6.775662 12.967309 10.509123 9.480374 9.347536 40 H 7.177183 11.725258 8.239670 9.071439 9.014634 41 H 4.982830 9.439209 5.971163 6.622273 6.600851 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643829 6.191728 12.975130 20 C 5.276117 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484353 3.731347 4.842387 27 C 12.654083 11.772822 10.752136 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140501 4.228177 3.520372 30 C 10.846862 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348815 7.729696 38 H 11.179925 10.610665 9.459433 4.089912 5.640755 39 H 13.449844 12.676766 11.608866 5.838483 3.496053 40 H 12.714396 11.289560 10.589819 4.864373 3.502419 41 H 10.255165 8.880066 8.148477 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145388 7.335103 8.309312 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370885 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192012 7.386673 8.451992 39 H 13.684380 12.143332 10.262605 9.484601 10.438854 40 H 12.512096 11.533162 9.161728 8.448414 8.997726 41 H 10.077010 9.081149 6.733449 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050943 10.091725 10.432532 9.805125 8.779327 27 C 10.277082 11.255685 11.504890 10.834541 9.862497 28 C 10.513569 11.392124 11.470914 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234575 9.107465 9.142509 8.330754 7.408470 31 C 11.875217 12.706059 12.722813 11.943093 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098348 10.206135 10.684454 10.143435 9.078611 39 H 11.160911 12.163143 12.472110 11.843015 10.861085 40 H 9.972171 10.691153 10.516768 9.626179 8.858102 41 H 7.563337 8.369354 8.292356 7.409969 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251456 8.982971 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563099 13.813038 14.034329 13.027061 11.697846 33 H 9.559089 10.911659 11.471527 10.771613 9.400150 34 H 9.041995 10.324280 10.700812 9.861375 8.512461 35 H 11.271553 12.297742 12.209852 11.065953 9.919750 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342155 9.491166 9.599411 8.570653 7.283328 43 H 7.720244 8.969584 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418125 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078665 10.179996 38 H 4.588495 12.564332 9.291071 8.960895 11.552678 39 H 2.677953 14.697653 11.630433 11.140939 13.266520 40 H 2.681273 13.366637 11.397677 10.371527 11.180624 41 H 4.606705 10.950702 8.969354 7.953767 9.056021 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518642 10.425840 8.902728 43 H 3.318123 6.060722 7.688000 9.794573 9.031577 41 42 43 41 H 0.000000 42 H 6.540131 0.000000 43 H 6.661179 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282447043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000175 -0.000000041 -0.000000161 2 9 -0.000000500 0.000000198 0.000000222 3 9 -0.000000293 0.000000142 0.000000071 4 8 -0.000000119 0.000000130 -0.000000137 5 1 -0.000000095 0.000000083 -0.000000059 6 7 -0.000000422 0.000000397 -0.000000371 7 7 -0.000000426 0.000000333 -0.000000223 8 7 -0.000000296 0.000000292 -0.000000273 9 7 0.000000178 -0.000000097 -0.000000015 10 7 0.000000769 -0.000000574 0.000000290 11 6 -0.000000495 0.000000427 -0.000000286 12 6 -0.000000305 0.000000328 -0.000000323 13 6 -0.000000192 0.000000199 -0.000000203 14 6 -0.000000157 0.000000138 -0.000000064 15 6 -0.000000297 0.000000148 0.000000023 16 6 -0.000000325 0.000000175 0.000000091 17 6 -0.000000435 0.000000194 0.000000203 18 6 -0.000000495 0.000000193 0.000000275 19 6 -0.000000455 0.000000115 0.000000218 20 6 -0.000000356 0.000000143 0.000000105 21 6 -0.000000050 0.000000034 -0.000000023 22 6 0.000000087 -0.000000010 -0.000000042 23 6 0.000000309 -0.000000184 -0.000000068 24 6 0.000000288 -0.000000145 0.000000025 25 6 0.000000392 -0.000000248 0.000000075 26 6 0.000000523 -0.000000330 0.000000069 27 6 0.000000620 -0.000000369 0.000000109 28 6 0.000000588 -0.000000418 0.000000190 29 6 0.000000449 -0.000000377 0.000000242 30 6 0.000000354 -0.000000255 0.000000166 31 6 0.000000701 -0.000000523 0.000000198 32 1 -0.000000599 0.000000473 -0.000000289 33 1 -0.000000213 0.000000288 -0.000000381 34 1 -0.000000297 0.000000169 0.000000024 35 1 -0.000000581 0.000000182 0.000000362 36 1 -0.000000080 0.000000015 0.000000039 37 1 0.000000394 -0.000000218 -0.000000086 38 1 0.000000563 -0.000000328 -0.000000036 39 1 0.000000732 -0.000000454 0.000000063 40 1 0.000000429 -0.000000380 0.000000277 41 1 0.000000257 -0.000000227 0.000000173 42 1 -0.000000220 0.000000194 -0.000000176 43 1 -0.000000102 0.000000188 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 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= -9.55D-12 DEPred=-9.01D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.86354985D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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A45 2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82546 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08180 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08219 0.00000 0.00000 0.00001 0.00001 -3.08218 D80 0.05911 0.00000 0.00000 0.00001 0.00001 0.05912 D81 0.07001 0.00000 0.00000 0.00001 0.00001 0.07003 D82 -3.07187 0.00000 0.00000 0.00001 0.00001 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.538284D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177174 5.322856 7.730769 2 9 0 -0.341229 7.440016 1.383431 3 9 0 2.915620 10.185427 4.810313 4 8 0 2.685856 5.923681 5.016327 5 1 0 1.734684 5.741371 4.992848 6 7 0 5.232848 6.059825 1.634853 7 7 0 4.966879 8.136991 2.516459 8 7 0 4.760961 7.180743 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176327 15.990335 11 6 0 5.244871 7.411624 1.444663 12 6 0 4.921528 5.954219 2.915365 13 6 0 4.395559 7.545137 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418085 3.178643 17 6 0 0.434393 8.130206 2.248611 18 6 0 0.408388 9.530902 2.237432 19 6 0 1.238083 10.186553 3.120791 20 6 0 2.025774 9.511051 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078990 6.425112 12.174343 27 6 0 0.735746 6.900971 13.432917 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760039 9.173035 12.568960 30 6 0 1.102831 8.687299 11.314409 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470378 7.872763 0.493101 33 1 0 4.800222 5.041087 3.478766 34 1 0 1.170413 6.336591 3.133239 35 1 0 -0.299867 10.041792 1.588199 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205133 5.356370 12.040298 39 1 0 0.594288 6.212619 14.258586 40 1 0 0.635081 10.238379 12.727922 41 1 0 1.248093 9.369636 10.485580 42 1 0 4.649538 8.594085 4.953662 43 1 0 4.966919 6.935402 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846906 7.108283 6.396277 6.319814 26 C 4.708112 10.931186 8.470071 7.353274 7.243707 27 C 6.089553 12.109524 9.480971 8.694655 8.577722 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372432 8.115915 8.444486 8.373991 30 C 5.031517 10.112633 6.916202 7.057577 7.002847 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968211 8.861052 7.200733 7.077797 39 H 6.775662 12.967317 10.509122 9.480374 9.347539 40 H 7.177183 11.725250 8.239672 9.071439 9.014631 41 H 4.982830 9.439200 5.971165 6.622273 6.600847 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334408 10.550873 9.484350 3.731347 4.842387 27 C 12.654081 11.772820 10.752133 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788625 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729695 38 H 11.179921 10.610660 9.459428 4.089911 5.640755 39 H 13.449841 12.676762 11.608862 5.838483 3.496052 40 H 12.714399 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880071 8.148482 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552220 10.035711 8.145385 7.335102 8.309314 27 C 12.818393 11.359402 9.380808 8.594376 9.504702 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122964 10.994119 8.713247 7.960497 8.632860 30 C 10.779412 9.622687 7.370888 6.585092 7.301244 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524367 9.870837 8.192006 7.386672 8.451995 39 H 13.684376 12.143329 10.262600 9.484600 10.438857 40 H 12.512099 11.533166 9.161733 8.448414 8.997724 41 H 10.077014 9.081153 6.733455 5.967472 6.559663 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145323 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050946 10.091730 10.432537 9.805128 8.779329 27 C 10.277085 11.255690 11.504894 10.834544 9.862498 28 C 10.513569 11.392125 11.470915 10.709934 9.815246 29 C 9.562304 10.378013 10.343703 9.514391 8.658688 30 C 8.234572 9.107462 9.142506 8.330752 7.408469 31 C 11.875217 12.706060 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098354 10.206143 10.684461 10.143440 9.078613 39 H 11.160916 12.163150 12.472117 11.843019 10.861087 40 H 9.972166 10.691147 10.516762 9.626175 8.858101 41 H 7.563332 8.369346 8.292349 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251458 8.982972 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563096 13.813036 14.034329 13.027063 11.697848 33 H 9.559087 10.911657 11.471527 10.771615 9.400152 34 H 9.041999 10.324283 10.700812 9.861372 8.512458 35 H 11.271559 12.297747 12.209853 11.065950 9.919746 36 H 6.274998 7.346105 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342151 9.491163 9.599411 8.570656 7.283332 43 H 7.720239 8.969580 9.325621 8.504991 7.178299 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564327 9.291065 8.960901 11.552687 39 H 2.677953 14.697650 11.630429 11.140944 13.266529 40 H 2.681273 13.366640 11.397681 10.371522 11.180616 41 H 4.606704 10.950705 8.969358 7.953761 9.056012 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518635 10.425835 8.902734 43 H 3.318124 6.060721 7.687990 9.794566 9.031583 41 42 43 41 H 0.000000 42 H 6.540139 0.000000 43 H 6.661188 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282521587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000010 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000159 -0.000000051 -0.000000109 2 9 -0.000000517 0.000000180 0.000000201 3 9 -0.000000320 0.000000119 0.000000046 4 8 -0.000000095 0.000000112 -0.000000137 5 1 -0.000000106 0.000000090 -0.000000059 6 7 -0.000000408 0.000000411 -0.000000352 7 7 -0.000000422 0.000000364 -0.000000233 8 7 -0.000000290 0.000000277 -0.000000263 9 7 0.000000157 -0.000000135 0.000000066 10 7 0.000000770 -0.000000572 0.000000293 11 6 -0.000000505 0.000000401 -0.000000299 12 6 -0.000000315 0.000000315 -0.000000351 13 6 -0.000000190 0.000000200 -0.000000198 14 6 -0.000000158 0.000000118 -0.000000100 15 6 -0.000000255 0.000000170 0.000000069 16 6 -0.000000328 0.000000129 0.000000087 17 6 -0.000000469 0.000000169 0.000000172 18 6 -0.000000505 0.000000216 0.000000262 19 6 -0.000000426 0.000000160 0.000000255 20 6 -0.000000322 0.000000191 0.000000128 21 6 -0.000000051 0.000000046 -0.000000016 22 6 0.000000076 -0.000000044 -0.000000001 23 6 0.000000308 -0.000000119 -0.000000066 24 6 0.000000292 -0.000000180 0.000000003 25 6 0.000000396 -0.000000262 0.000000054 26 6 0.000000538 -0.000000322 -0.000000006 27 6 0.000000629 -0.000000463 0.000000080 28 6 0.000000592 -0.000000421 0.000000173 29 6 0.000000470 -0.000000327 0.000000168 30 6 0.000000371 -0.000000308 0.000000138 31 6 0.000000671 -0.000000482 0.000000310 32 1 -0.000000600 0.000000474 -0.000000286 33 1 -0.000000213 0.000000290 -0.000000379 34 1 -0.000000300 0.000000153 0.000000019 35 1 -0.000000594 0.000000188 0.000000347 36 1 -0.000000083 0.000000038 0.000000038 37 1 0.000000407 -0.000000166 -0.000000125 38 1 0.000000550 -0.000000299 -0.000000027 39 1 0.000000721 -0.000000459 0.000000083 40 1 0.000000431 -0.000000361 0.000000290 41 1 0.000000260 -0.000000230 0.000000189 42 1 -0.000000222 0.000000206 -0.000000176 43 1 -0.000000100 0.000000184 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 0.000000013 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 Trust test= 0.00D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.76853545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 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0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05912 -0.00000 0.00000 -0.00003 -0.00003 0.05908 D81 0.07003 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.951519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177183 5.322857 7.730771 2 9 0 -0.341230 7.439999 1.383433 3 9 0 2.915608 10.185427 4.810311 4 8 0 2.685865 5.923681 5.016328 5 1 0 1.734693 5.741367 4.992850 6 7 0 5.232853 6.059834 1.634853 7 7 0 4.966875 8.137000 2.516457 8 7 0 4.760962 7.180752 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444662 12 6 0 4.921534 5.954228 2.915365 13 6 0 4.395560 7.545145 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989003 8.115130 4.089765 16 6 0 1.184002 7.418076 3.178644 17 6 0 0.434389 8.130193 2.248612 18 6 0 0.408377 9.530889 2.237433 19 6 0 1.238069 10.186545 3.120791 20 6 0 2.025765 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744790 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078952 6.425109 12.174334 27 6 0 0.735709 6.900969 13.432908 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760077 9.173038 12.568968 30 6 0 1.102868 8.687302 11.314417 31 6 0 0.218823 8.776018 14.936415 32 1 0 5.470374 7.872772 0.493099 33 1 0 4.800232 5.041096 3.478767 34 1 0 1.170418 6.336582 3.133241 35 1 0 -0.299881 10.041775 1.588200 36 1 0 2.529003 8.913009 6.599091 37 1 0 1.589688 4.602991 9.983523 38 1 0 1.205063 5.356364 12.040283 39 1 0 0.594221 6.212615 14.258570 40 1 0 0.635148 10.238385 12.727936 41 1 0 1.248159 9.369640 10.485595 42 1 0 4.649534 8.594095 4.953660 43 1 0 4.966923 6.935414 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235571 4.859495 7 N 6.549111 5.472252 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712258 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068093 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931169 8.470073 7.353274 7.243701 27 C 6.089553 12.109508 9.480972 8.694654 8.577717 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372444 8.115911 8.444486 8.373996 30 C 5.031517 10.112646 6.916199 7.057577 7.002853 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968181 8.861056 7.200733 7.077785 39 H 6.775663 12.967293 10.509124 9.480374 9.347530 40 H 7.177183 11.725273 8.239666 9.071439 9.014640 41 H 4.982830 9.439227 5.971159 6.622274 6.600858 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751017 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541070 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540399 4.593924 6.680197 13.790673 18 C 5.973852 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297656 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334416 10.550881 9.484359 3.731347 4.842388 27 C 12.654088 11.772827 10.752141 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216900 10.946392 10.140496 4.228176 3.520372 30 C 10.846858 9.624837 8.788618 2.840128 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179935 10.610675 9.459444 4.089913 5.640755 39 H 13.449851 12.676773 11.608874 5.838483 3.496053 40 H 12.714389 11.289552 10.589810 4.864372 3.502419 41 H 10.255157 8.880056 8.148467 2.473923 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552228 10.035719 8.145395 7.335104 8.309309 27 C 12.818400 11.359409 9.380816 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122958 10.994113 8.713238 7.960496 8.632863 30 C 10.779405 9.622680 7.370879 6.585090 7.301248 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524381 9.870852 8.192024 7.386675 8.451987 39 H 13.684386 12.143340 10.262614 9.484602 10.438850 40 H 12.512088 11.533155 9.161718 8.448412 8.997730 41 H 10.077001 9.081140 6.733437 5.967469 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050936 10.091716 10.432523 9.805119 8.779324 27 C 10.277076 11.255677 11.504882 10.834535 9.862494 28 C 10.513568 11.392123 11.470912 10.709931 9.815244 29 C 9.562311 10.378022 10.343712 9.514396 8.658690 30 C 8.234580 9.107472 9.142516 8.330757 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098337 10.206120 10.684439 10.143425 9.078606 39 H 11.160902 12.163131 12.472098 11.843006 10.861080 40 H 9.972179 10.691165 10.516779 9.626185 8.858105 41 H 7.563348 8.369369 8.292370 7.409978 6.523692 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488606 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240432 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485606 3.782057 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563103 13.813042 14.034329 13.027057 11.697841 33 H 9.559095 10.911664 11.471527 10.771609 9.400146 34 H 9.041989 10.324275 10.700812 9.861380 8.512466 35 H 11.271543 12.297732 12.209850 11.065960 9.919758 36 H 6.275000 7.346106 7.333726 6.231866 4.931440 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342163 9.491172 9.599411 8.570646 7.283320 43 H 7.720254 8.969593 9.325621 8.504979 7.178286 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274453 3.869525 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564340 9.291081 8.960883 11.552660 39 H 2.677953 14.697660 11.630441 11.140930 13.266505 40 H 2.681273 13.366629 11.397670 10.371536 11.180637 41 H 4.606705 10.950693 8.969346 7.953778 9.056038 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550271 6.340396 4.963044 4.307127 0.000000 41 H 4.117522 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518656 10.425851 8.902716 43 H 3.318123 6.060723 7.688018 9.794586 9.031564 41 42 43 41 H 0.000000 42 H 6.540117 0.000000 43 H 6.661163 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282663470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000029 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000000175 -0.000000042 -0.000000134 2 9 -0.000000498 0.000000201 0.000000231 3 9 -0.000000276 0.000000164 0.000000095 4 8 -0.000000129 0.000000139 -0.000000139 5 1 -0.000000099 0.000000075 -0.000000060 6 7 -0.000000465 0.000000406 -0.000000375 7 7 -0.000000429 0.000000328 -0.000000222 8 7 -0.000000328 0.000000295 -0.000000236 9 7 0.000000171 -0.000000109 0.000000012 10 7 0.000000767 -0.000000572 0.000000297 11 6 -0.000000462 0.000000409 -0.000000296 12 6 -0.000000256 0.000000333 -0.000000343 13 6 -0.000000195 0.000000214 -0.000000212 14 6 -0.000000140 0.000000117 -0.000000048 15 6 -0.000000302 0.000000152 0.000000021 16 6 -0.000000332 0.000000171 0.000000100 17 6 -0.000000433 0.000000189 0.000000185 18 6 -0.000000506 0.000000178 0.000000271 19 6 -0.000000457 0.000000163 0.000000209 20 6 -0.000000367 0.000000106 0.000000088 21 6 -0.000000050 0.000000022 -0.000000015 22 6 0.000000089 -0.000000008 -0.000000059 23 6 0.000000304 -0.000000172 -0.000000066 24 6 0.000000289 -0.000000152 -0.000000009 25 6 0.000000396 -0.000000260 0.000000092 26 6 0.000000519 -0.000000320 0.000000060 27 6 0.000000625 -0.000000366 0.000000103 28 6 0.000000585 -0.000000414 0.000000201 29 6 0.000000447 -0.000000382 0.000000242 30 6 0.000000354 -0.000000263 0.000000171 31 6 0.000000709 -0.000000535 0.000000166 32 1 -0.000000601 0.000000476 -0.000000289 33 1 -0.000000214 0.000000286 -0.000000375 34 1 -0.000000294 0.000000167 0.000000026 35 1 -0.000000580 0.000000185 0.000000363 36 1 -0.000000075 0.000000018 0.000000032 37 1 0.000000393 -0.000000201 -0.000000094 38 1 0.000000568 -0.000000322 -0.000000033 39 1 0.000000732 -0.000000451 0.000000062 40 1 0.000000427 -0.000000380 0.000000277 41 1 0.000000254 -0.000000226 0.000000174 42 1 -0.000000212 0.000000198 -0.000000171 43 1 -0.000000103 0.000000184 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000011 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= -8.19D-12 DEPred=-1.95D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.31399259D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91811 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25956 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12421 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00003 0.00003 -3.08218 D80 0.05908 0.00000 0.00000 0.00003 0.00003 0.05911 D81 0.06999 0.00000 0.00000 0.00003 0.00003 0.07002 D82 -3.07190 0.00000 0.00000 0.00003 0.00003 -3.07187 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.374947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322856 7.730769 2 9 0 -0.341230 7.440013 1.383433 3 9 0 2.915619 10.185426 4.810312 4 8 0 2.685858 5.923681 5.016327 5 1 0 1.734686 5.741370 4.992849 6 7 0 5.232849 6.059826 1.634852 7 7 0 4.966878 8.136993 2.516458 8 7 0 4.760961 7.180745 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176327 15.990334 11 6 0 5.244870 7.411626 1.444662 12 6 0 4.921530 5.954221 2.915365 13 6 0 4.395560 7.545138 4.819533 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989006 8.115133 4.089765 16 6 0 1.184001 7.418083 3.178644 17 6 0 0.434392 8.130204 2.248612 18 6 0 0.408385 9.530900 2.237433 19 6 0 1.238081 10.186552 3.120792 20 6 0 2.025773 9.511050 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744783 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078983 6.425112 12.174341 27 6 0 0.735740 6.900971 13.432915 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760045 9.173036 12.568961 30 6 0 1.102837 8.687300 11.314410 31 6 0 0.218821 8.776017 14.936415 32 1 0 5.470376 7.872765 0.493100 33 1 0 4.800225 5.041088 3.478766 34 1 0 1.170413 6.336589 3.133240 35 1 0 -0.299870 10.041789 1.588201 36 1 0 2.529008 8.913009 6.599092 37 1 0 1.589676 4.602992 9.983522 38 1 0 1.205121 5.356369 12.040296 39 1 0 0.594276 6.212619 14.258583 40 1 0 0.635092 10.238381 12.727924 41 1 0 1.248104 9.369637 10.485582 42 1 0 4.649538 8.594087 4.953662 43 1 0 4.966920 6.935404 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615453 11.772742 11.661761 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396278 6.319814 26 C 4.708112 10.931182 8.470072 7.353274 7.243706 27 C 6.089553 12.109520 9.480971 8.694655 8.577721 28 C 6.799367 12.318274 9.330439 9.185359 9.085955 29 C 6.343520 11.372432 8.115914 8.444486 8.373992 30 C 5.031517 10.112634 6.916202 7.057577 7.002847 31 C 8.226834 13.630184 10.573416 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657920 6.224626 33 H 5.003930 6.048125 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255365 5.120913 38 H 4.417921 10.968204 8.861053 7.200733 7.077794 39 H 6.775662 12.967312 10.509122 9.480374 9.347537 40 H 7.177183 11.725252 8.239671 9.071439 9.014632 41 H 4.982830 9.439203 5.971164 6.622273 6.600848 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790672 18 C 5.973852 4.775006 5.096957 6.927519 13.765749 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842387 27 C 12.654083 11.772821 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216906 10.946398 10.140502 4.228177 3.520372 30 C 10.846864 9.624843 8.788624 2.840129 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224715 8.924780 7.692354 3.348816 7.729696 38 H 11.179924 10.610662 9.459431 4.089911 5.640755 39 H 13.449843 12.676764 11.608864 5.838483 3.496052 40 H 12.714398 11.289562 10.589821 4.864374 3.502419 41 H 10.255167 8.880069 8.148479 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552222 10.035713 8.145387 7.335103 8.309313 27 C 12.818395 11.359403 9.380809 8.594376 9.504700 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122964 10.994119 8.713246 7.960497 8.632860 30 C 10.779411 9.622686 7.370887 6.585091 7.301244 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524370 9.870840 8.192009 7.386672 8.451994 39 H 13.684378 12.143331 10.262603 9.484601 10.438855 40 H 12.512097 11.533165 9.161731 8.448414 8.997725 41 H 10.077012 9.081151 6.733452 5.967472 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078410 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050944 10.091726 10.432534 9.805126 8.779328 27 C 10.277083 11.255686 11.504891 10.834541 9.862497 28 C 10.513568 11.392123 11.470913 10.709933 9.815245 29 C 9.562304 10.378013 10.343703 9.514391 8.658688 30 C 8.234572 9.107462 9.142507 8.330752 7.408469 31 C 11.875216 12.706058 12.722811 11.943093 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098351 10.206138 10.684457 10.143437 9.078612 39 H 11.160913 12.163146 12.472113 11.843016 10.861085 40 H 9.972167 10.691149 10.516763 9.626176 8.858101 41 H 7.563333 8.369349 8.292351 7.409965 6.523687 42 H 4.067384 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563098 13.813037 14.034329 13.027062 11.697847 33 H 9.559089 10.911659 11.471528 10.771615 9.400152 34 H 9.041996 10.324281 10.700811 9.861372 8.512458 35 H 11.271555 12.297743 12.209851 11.065950 9.919746 36 H 6.274998 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342153 9.491164 9.599412 8.570655 7.283330 43 H 7.720242 8.969583 9.325622 8.504990 7.178298 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090131 5.274453 3.869527 0.000000 35 H 13.418124 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527233 5.863934 37 H 6.620010 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564330 9.291069 8.960897 11.552682 39 H 2.677953 14.697652 11.630432 11.140941 13.266523 40 H 2.681273 13.366638 11.397680 10.371523 11.180618 41 H 4.606704 10.950703 8.969357 7.953763 9.056015 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518639 10.425838 8.902732 43 H 3.318123 6.060723 7.687996 9.794571 9.031581 41 42 43 41 H 0.000000 42 H 6.540135 0.000000 43 H 6.661184 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282628982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000160 -0.000000047 -0.000000127 2 9 -0.000000503 0.000000193 0.000000215 3 9 -0.000000305 0.000000130 0.000000056 4 8 -0.000000096 0.000000109 -0.000000133 5 1 -0.000000102 0.000000093 -0.000000060 6 7 -0.000000385 0.000000401 -0.000000353 7 7 -0.000000425 0.000000354 -0.000000228 8 7 -0.000000271 0.000000284 -0.000000287 9 7 0.000000163 -0.000000116 0.000000040 10 7 0.000000770 -0.000000572 0.000000292 11 6 -0.000000521 0.000000421 -0.000000287 12 6 -0.000000345 0.000000316 -0.000000333 13 6 -0.000000183 0.000000194 -0.000000203 14 6 -0.000000174 0.000000140 -0.000000097 15 6 -0.000000272 0.000000131 0.000000045 16 6 -0.000000334 0.000000166 0.000000068 17 6 -0.000000447 0.000000180 0.000000206 18 6 -0.000000509 0.000000168 0.000000255 19 6 -0.000000448 0.000000178 0.000000230 20 6 -0.000000323 0.000000162 0.000000139 21 6 -0.000000049 0.000000044 -0.000000021 22 6 0.000000079 -0.000000042 -0.000000009 23 6 0.000000315 -0.000000148 -0.000000080 24 6 0.000000294 -0.000000164 0.000000014 25 6 0.000000392 -0.000000257 0.000000051 26 6 0.000000528 -0.000000333 0.000000048 27 6 0.000000616 -0.000000385 0.000000101 28 6 0.000000589 -0.000000424 0.000000185 29 6 0.000000458 -0.000000368 0.000000233 30 6 0.000000362 -0.000000269 0.000000158 31 6 0.000000695 -0.000000514 0.000000221 32 1 -0.000000598 0.000000472 -0.000000288 33 1 -0.000000214 0.000000288 -0.000000381 34 1 -0.000000299 0.000000165 0.000000022 35 1 -0.000000586 0.000000189 0.000000354 36 1 -0.000000085 0.000000033 0.000000040 37 1 0.000000403 -0.000000187 -0.000000110 38 1 0.000000553 -0.000000311 -0.000000034 39 1 0.000000728 -0.000000455 0.000000063 40 1 0.000000433 -0.000000376 0.000000278 41 1 0.000000261 -0.000000229 0.000000178 42 1 -0.000000225 0.000000201 -0.000000178 43 1 -0.000000099 0.000000185 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000021 RMS 0.000000006 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 3.68D-11 DEPred=-1.37D-12 R=-2.68D+01 Trust test=-2.68D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.85774189D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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0.00000 0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05911 -0.00000 0.00000 -0.00003 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0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.085954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177182 5.322857 7.730771 2 9 0 -0.341230 7.440000 1.383433 3 9 0 2.915609 10.185427 4.810311 4 8 0 2.685864 5.923681 5.016328 5 1 0 1.734693 5.741367 4.992850 6 7 0 5.232853 6.059833 1.634853 7 7 0 4.966875 8.136999 2.516458 8 7 0 4.760962 7.180751 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176329 15.990334 11 6 0 5.244869 7.411633 1.444662 12 6 0 4.921534 5.954227 2.915365 13 6 0 4.395560 7.545144 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115130 4.089765 16 6 0 1.184002 7.418077 3.178644 17 6 0 0.434389 8.130194 2.248612 18 6 0 0.408378 9.530890 2.237433 19 6 0 1.238070 10.186545 3.120791 20 6 0 2.025766 9.511047 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599865 23 6 0 1.744789 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078955 6.425109 12.174335 27 6 0 0.735712 6.900969 13.432909 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760074 9.173038 12.568968 30 6 0 1.102865 8.687302 11.314416 31 6 0 0.218823 8.776018 14.936415 32 1 0 5.470375 7.872772 0.493099 33 1 0 4.800231 5.041095 3.478767 34 1 0 1.170418 6.336583 3.133241 35 1 0 -0.299880 10.041777 1.588200 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589686 4.602991 9.983523 38 1 0 1.205069 5.356364 12.040284 39 1 0 0.594227 6.212615 14.258572 40 1 0 0.635142 10.238385 12.727935 41 1 0 1.248153 9.369640 10.485593 42 1 0 4.649534 8.594094 4.953660 43 1 0 4.966923 6.935413 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747910 5.698568 4.235572 4.859495 7 N 6.549111 5.472252 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615451 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396277 6.319814 26 C 4.708113 10.931170 8.470073 7.353274 7.243702 27 C 6.089553 12.109510 9.480971 8.694654 8.577718 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372443 8.115911 8.444486 8.373996 30 C 5.031517 10.112645 6.916199 7.057577 7.002852 31 C 8.226835 13.630184 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255364 5.120913 38 H 4.417922 10.968184 8.861056 7.200733 7.077786 39 H 6.775663 12.967295 10.509124 9.480374 9.347531 40 H 7.177183 11.725271 8.239667 9.071439 9.014639 41 H 4.982830 9.439225 5.971160 6.622274 6.600857 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541069 3.907106 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790673 18 C 5.973851 4.775007 5.096956 6.927518 13.765749 19 C 5.932626 4.297656 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334415 10.550880 9.484358 3.731347 4.842387 27 C 12.654087 11.772826 10.752140 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216901 10.946393 10.140496 4.228176 3.520372 30 C 10.846859 9.624837 8.788618 2.840128 4.845252 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429962 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729697 38 H 11.179934 10.610674 9.459443 4.089913 5.640755 39 H 13.449851 12.676772 11.608873 5.838483 3.496052 40 H 12.714390 11.289553 10.589811 4.864372 3.502419 41 H 10.255158 8.880058 8.148468 2.473923 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552227 10.035719 8.145394 7.335104 8.309310 27 C 12.818399 11.359408 9.380815 8.594377 9.504697 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122959 10.994114 8.713239 7.960496 8.632863 30 C 10.779406 9.622681 7.370880 6.585090 7.301247 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524380 9.870851 8.192023 7.386675 8.451988 39 H 13.684386 12.143339 10.262613 9.484602 10.438850 40 H 12.512089 11.533156 9.161720 8.448412 8.997730 41 H 10.077003 9.081141 6.733439 5.967470 6.559671 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050937 10.091717 10.432524 9.805120 8.779324 27 C 10.277077 11.255678 11.504883 10.834536 9.862494 28 C 10.513568 11.392123 11.470912 10.709931 9.815244 29 C 9.562310 10.378022 10.343711 9.514396 8.658690 30 C 8.234580 9.107471 9.142515 8.330757 7.408471 31 C 11.875216 12.706058 12.722811 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487840 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098339 10.206122 10.684441 10.143427 9.078607 39 H 11.160903 12.163132 12.472100 11.843007 10.861081 40 H 9.972178 10.691164 10.516777 9.626185 8.858104 41 H 7.563347 8.369367 8.292369 7.409977 6.523692 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775660 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965966 6.202905 5.925865 4.637704 3.412164 41 H 4.485607 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563103 13.813041 14.034329 13.027057 11.697842 33 H 9.559095 10.911664 11.471527 10.771610 9.400146 34 H 9.041990 10.324275 10.700812 9.861379 8.512466 35 H 11.271544 12.297733 12.209850 11.065959 9.919757 36 H 6.275000 7.346106 7.333726 6.231866 4.931441 37 H 2.894929 4.231812 5.284422 5.315836 4.323178 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342162 9.491171 9.599411 8.570647 7.283321 43 H 7.720253 8.969592 9.325621 8.504981 7.178288 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418124 6.260964 7.388653 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267145 7.078665 10.179995 38 H 4.588495 12.564339 9.291080 8.960884 11.552663 39 H 2.677953 14.697659 11.630440 11.140931 13.266507 40 H 2.681273 13.366630 11.397671 10.371535 11.180635 41 H 4.606704 10.950694 8.969347 7.953777 9.056035 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633936 2.223908 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550272 6.340395 4.963044 4.307127 0.000000 41 H 4.117522 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518654 10.425849 8.902718 43 H 3.318123 6.060723 7.688016 9.794585 9.031565 41 42 43 41 H 0.000000 42 H 6.540118 0.000000 43 H 6.661165 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282823105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1293. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2910 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2146 407. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000169 -0.000000031 -0.000000117 2 9 -0.000000491 0.000000208 0.000000236 3 9 -0.000000298 0.000000146 0.000000073 4 8 -0.000000124 0.000000123 -0.000000140 5 1 -0.000000097 0.000000084 -0.000000060 6 7 -0.000000457 0.000000396 -0.000000374 7 7 -0.000000424 0.000000333 -0.000000219 8 7 -0.000000326 0.000000286 -0.000000243 9 7 0.000000166 -0.000000103 0.000000028 10 7 0.000000770 -0.000000577 0.000000283 11 6 -0.000000471 0.000000418 -0.000000298 12 6 -0.000000266 0.000000335 -0.000000334 13 6 -0.000000180 0.000000204 -0.000000218 14 6 -0.000000139 0.000000093 -0.000000045 15 6 -0.000000287 0.000000168 0.000000038 16 6 -0.000000356 0.000000156 0.000000068 17 6 -0.000000454 0.000000153 0.000000171 18 6 -0.000000510 0.000000167 0.000000259 19 6 -0.000000434 0.000000185 0.000000239 20 6 -0.000000339 0.000000152 0.000000108 21 6 -0.000000053 0.000000031 -0.000000008 22 6 0.000000088 -0.000000040 -0.000000052 23 6 0.000000306 -0.000000154 -0.000000079 24 6 0.000000286 -0.000000179 0.000000003 25 6 0.000000401 -0.000000262 0.000000074 26 6 0.000000526 -0.000000328 0.000000050 27 6 0.000000633 -0.000000397 0.000000093 28 6 0.000000591 -0.000000421 0.000000181 29 6 0.000000449 -0.000000366 0.000000214 30 6 0.000000352 -0.000000265 0.000000164 31 6 0.000000689 -0.000000505 0.000000244 32 1 -0.000000600 0.000000475 -0.000000291 33 1 -0.000000214 0.000000289 -0.000000378 34 1 -0.000000294 0.000000161 0.000000027 35 1 -0.000000590 0.000000194 0.000000353 36 1 -0.000000077 0.000000032 0.000000032 37 1 0.000000397 -0.000000188 -0.000000102 38 1 0.000000568 -0.000000316 -0.000000034 39 1 0.000000732 -0.000000456 0.000000069 40 1 0.000000425 -0.000000372 0.000000279 41 1 0.000000253 -0.000000227 0.000000175 42 1 -0.000000214 0.000000209 -0.000000170 43 1 -0.000000108 0.000000186 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.00D-11 DEPred=-1.09D-12 R= 2.76D+01 Trust test= 2.76D+01 RLast= 5.29D-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 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.73549609D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01183 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18860 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08221 0.00000 0.00000 0.00004 0.00004 -3.08217 D80 0.05909 0.00000 0.00000 0.00004 0.00004 0.05913 D81 0.06999 0.00000 0.00000 0.00004 0.00004 0.07004 D82 -3.07189 0.00000 0.00000 0.00004 0.00004 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.795778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177171 5.322856 7.730768 2 9 0 -0.341229 7.440021 1.383431 3 9 0 2.915624 10.185426 4.810313 4 8 0 2.685854 5.923681 5.016326 5 1 0 1.734682 5.741372 4.992848 6 7 0 5.232846 6.059822 1.634853 7 7 0 4.966879 8.136989 2.516459 8 7 0 4.760961 7.180741 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068939 9.176326 15.990335 11 6 0 5.244870 7.411622 1.444663 12 6 0 4.921527 5.954217 2.915365 13 6 0 4.395559 7.545134 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089765 16 6 0 1.184001 7.418087 3.178643 17 6 0 0.434394 8.130210 2.248611 18 6 0 0.408391 9.530906 2.237433 19 6 0 1.238087 10.186555 3.120792 20 6 0 2.025777 9.511052 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079001 6.425113 12.174345 27 6 0 0.735757 6.900971 13.432920 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760028 9.173034 12.568958 30 6 0 1.102820 8.687299 11.314406 31 6 0 0.218821 8.776016 14.936416 32 1 0 5.470378 7.872761 0.493101 33 1 0 4.800220 5.041084 3.478766 34 1 0 1.170411 6.336593 3.133239 35 1 0 -0.299863 10.041797 1.588200 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205154 5.356371 12.040303 39 1 0 0.594308 6.212621 14.258591 40 1 0 0.635061 10.238378 12.727917 41 1 0 1.248074 9.369634 10.485575 42 1 0 4.649540 8.594082 4.953663 43 1 0 4.966918 6.935399 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235572 4.859495 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386941 14.712257 11.615454 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.679000 5.051495 3.068094 3.810147 13 C 4.281945 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486938 6.657553 4.479448 4.388274 24 C 2.575772 8.617744 6.112433 4.933777 4.880473 25 C 4.013219 9.846905 7.108284 6.396277 6.319814 26 C 4.708112 10.931190 8.470071 7.353274 7.243709 27 C 6.089552 12.109527 9.480971 8.694655 8.577723 28 C 6.799367 12.318275 9.330440 9.185359 9.085955 29 C 6.343519 11.372427 8.115916 8.444486 8.373989 30 C 5.031517 10.112628 6.916203 7.057577 7.002845 31 C 8.226834 13.630184 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003929 6.048125 5.638171 2.759277 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417921 10.968218 8.861051 7.200733 7.077800 39 H 6.775662 12.967323 10.509122 9.480375 9.347541 40 H 7.177182 11.725242 8.239674 9.071438 9.014628 41 H 4.982830 9.439191 5.971167 6.622273 6.600843 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927520 13.765750 19 C 5.932626 4.297654 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846630 2.313014 7.792825 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381712 8.394090 2.446095 5.404887 26 C 11.334406 10.550871 9.484348 3.731346 4.842387 27 C 12.654080 11.772818 10.752131 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216908 10.946402 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788628 2.840130 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225164 35 H 6.816831 5.677018 6.109494 7.846721 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224714 8.924779 7.692353 3.348816 7.729694 38 H 11.179917 10.610655 9.459423 4.089910 5.640755 39 H 13.449838 12.676759 11.608858 5.838482 3.496052 40 H 12.714403 11.289568 10.589827 4.864374 3.502419 41 H 10.255172 8.880075 8.148486 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018712 6.190330 7.090911 26 C 11.552218 10.035709 8.145382 7.335102 8.309315 27 C 12.818392 11.359400 9.380805 8.594375 9.504703 28 C 13.087448 11.803322 9.640253 8.875935 9.654963 29 C 12.122966 10.994121 8.713249 7.960498 8.632859 30 C 10.779414 9.622689 7.370891 6.585092 7.301243 31 C 14.462024 13.213011 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524363 9.870832 8.192000 7.386670 8.451997 39 H 13.684373 12.143326 10.262597 9.484600 10.438859 40 H 12.512103 11.533170 9.161737 8.448415 8.997722 41 H 10.077018 9.081157 6.733460 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721699 6.145322 5.514917 4.320933 23 C 6.514688 7.713444 8.313155 7.841735 6.714588 24 C 6.613581 7.707741 8.078412 7.443880 6.350733 25 C 7.919944 8.925711 9.174697 8.480113 7.460698 26 C 9.050949 10.091733 10.432540 9.805131 8.779330 27 C 10.277087 11.255692 11.504897 10.834546 9.862499 28 C 10.513568 11.392124 11.470914 10.709934 9.815246 29 C 9.562301 10.378009 10.343700 9.514389 8.658687 30 C 8.234569 9.107458 9.142503 8.330750 7.408468 31 C 11.875216 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337886 5.487842 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375343 8.579322 9.256438 8.854199 7.743559 38 H 9.098359 10.206149 10.684467 10.143443 9.078615 39 H 11.160919 12.163155 12.472122 11.843022 10.861089 40 H 9.972162 10.691141 10.516756 9.626172 8.858099 41 H 7.563326 8.369339 8.292342 7.409959 6.523684 42 H 4.067384 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654014 7.250962 8.699099 34 H 3.901881 4.645473 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251458 8.982973 10.017458 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637704 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226289 5.387282 6.700588 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563094 13.813034 14.034329 13.027065 11.697849 33 H 9.559085 10.911655 11.471527 10.771618 9.400155 34 H 9.042001 10.324285 10.700811 9.861369 8.512454 35 H 11.271563 12.297751 12.209852 11.065946 9.919742 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342148 9.491160 9.599412 8.570659 7.283335 43 H 7.720235 8.969577 9.325621 8.504995 7.178303 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869527 0.000000 35 H 13.418126 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856886 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267145 7.078666 10.179997 38 H 4.588495 12.564323 9.291061 8.960905 11.552694 39 H 2.677953 14.697647 11.630426 11.140947 13.266534 40 H 2.681273 13.366644 11.397684 10.371517 11.180609 41 H 4.606704 10.950709 8.969363 7.953755 9.056004 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112740 8.518629 10.425831 8.902740 43 H 3.318124 6.060722 7.687983 9.794561 9.031590 41 42 43 41 H 0.000000 42 H 6.540146 0.000000 43 H 6.661196 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282517025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1710 176. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2740 2504. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000155 -0.000000040 -0.000000122 2 9 -0.000000506 0.000000190 0.000000210 3 9 -0.000000313 0.000000117 0.000000045 4 8 -0.000000091 0.000000109 -0.000000132 5 1 -0.000000104 0.000000094 -0.000000060 6 7 -0.000000371 0.000000398 -0.000000351 7 7 -0.000000423 0.000000357 -0.000000232 8 7 -0.000000260 0.000000281 -0.000000290 9 7 0.000000167 -0.000000115 0.000000025 10 7 0.000000773 -0.000000575 0.000000283 11 6 -0.000000531 0.000000427 -0.000000286 12 6 -0.000000361 0.000000315 -0.000000333 13 6 -0.000000187 0.000000190 -0.000000199 14 6 -0.000000177 0.000000158 -0.000000105 15 6 -0.000000264 0.000000122 0.000000059 16 6 -0.000000318 0.000000165 0.000000081 17 6 -0.000000456 0.000000188 0.000000198 18 6 -0.000000504 0.000000179 0.000000263 19 6 -0.000000455 0.000000175 0.000000222 20 6 -0.000000319 0.000000167 0.000000150 21 6 -0.000000054 0.000000050 -0.000000021 22 6 0.000000081 -0.000000044 -0.000000013 23 6 0.000000318 -0.000000148 -0.000000090 24 6 0.000000293 -0.000000170 0.000000036 25 6 0.000000389 -0.000000251 0.000000050 26 6 0.000000534 -0.000000328 0.000000028 27 6 0.000000619 -0.000000423 0.000000095 28 6 0.000000594 -0.000000431 0.000000166 29 6 0.000000465 -0.000000345 0.000000202 30 6 0.000000367 -0.000000285 0.000000148 31 6 0.000000677 -0.000000490 0.000000287 32 1 -0.000000598 0.000000471 -0.000000288 33 1 -0.000000214 0.000000288 -0.000000381 34 1 -0.000000300 0.000000162 0.000000022 35 1 -0.000000585 0.000000186 0.000000355 36 1 -0.000000086 0.000000026 0.000000040 37 1 0.000000404 -0.000000189 -0.000000110 38 1 0.000000549 -0.000000308 -0.000000030 39 1 0.000000726 -0.000000457 0.000000075 40 1 0.000000431 -0.000000369 0.000000285 41 1 0.000000261 -0.000000229 0.000000183 42 1 -0.000000228 0.000000197 -0.000000181 43 1 -0.000000098 0.000000187 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 0.000000008 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= -1.36D-12 DEPred=-2.80D-12 R= 4.88D-01 Trust test= 4.88D-01 RLast= 8.51D-05 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 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.26605531D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00000 -0.00000 -3.12582 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00003 -0.00003 -3.08220 D80 0.05913 -0.00000 0.00000 -0.00003 -0.00003 0.05910 D81 0.07004 -0.00000 0.00000 -0.00003 -0.00003 0.07000 D82 -3.07185 -0.00000 0.00000 -0.00003 -0.00003 -3.07188 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.676617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177179 5.322857 7.730770 2 9 0 -0.341229 7.440005 1.383431 3 9 0 2.915612 10.185427 4.810312 4 8 0 2.685861 5.923681 5.016328 5 1 0 1.734690 5.741369 4.992849 6 7 0 5.232851 6.059830 1.634853 7 7 0 4.966877 8.136997 2.516458 8 7 0 4.760962 7.180748 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068936 9.176328 15.990335 11 6 0 5.244870 7.411630 1.444663 12 6 0 4.921531 5.954225 2.915366 13 6 0 4.395559 7.545142 4.819534 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089764 16 6 0 1.184002 7.418080 3.178643 17 6 0 0.434391 8.130198 2.248611 18 6 0 0.408381 9.530894 2.237432 19 6 0 1.238074 10.186548 3.120790 20 6 0 2.025768 9.511048 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078966 6.425110 12.174337 27 6 0 0.735723 6.900969 13.432912 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760063 9.173037 12.568965 30 6 0 1.102854 8.687301 11.314414 31 6 0 0.218823 8.776017 14.936416 32 1 0 5.470377 7.872769 0.493100 33 1 0 4.800228 5.041092 3.478767 34 1 0 1.170416 6.336585 3.133240 35 1 0 -0.299875 10.041781 1.588199 36 1 0 2.529004 8.913009 6.599091 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205089 5.356366 12.040289 39 1 0 0.594246 6.212616 14.258576 40 1 0 0.635123 10.238383 12.727931 41 1 0 1.248134 9.369639 10.485589 42 1 0 4.649535 8.594091 4.953661 43 1 0 4.966921 6.935410 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320804 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712259 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068093 3.810145 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931176 8.470072 7.353274 7.243704 27 C 6.089553 12.109515 9.480971 8.694654 8.577719 28 C 6.799368 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372441 8.115913 8.444486 8.373995 30 C 5.031517 10.112643 6.916200 7.057577 7.002851 31 C 8.226835 13.630186 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003929 6.048123 5.638170 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417922 10.968193 8.861055 7.200733 7.077790 39 H 6.775663 12.967303 10.509123 9.480374 9.347534 40 H 7.177183 11.725266 8.239668 9.071439 9.014637 41 H 4.982830 9.439218 5.971162 6.622273 6.600854 42 H 4.952358 6.243891 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368011 2.990848 4.689532 12.123730 16 C 4.541069 3.907105 3.596370 5.630289 12.992333 17 C 5.261971 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775007 5.096956 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484355 3.731347 4.842387 27 C 12.654085 11.772824 10.752137 4.874926 3.516411 28 C 13.066959 11.959721 11.055563 5.079743 2.596641 29 C 12.216902 10.946395 10.140498 4.228176 3.520372 30 C 10.846860 9.624839 8.788620 2.840129 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338794 4.246765 3.703478 5.833054 13.225166 35 H 6.816830 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924779 7.692353 3.348816 7.729697 38 H 11.179929 10.610669 9.459438 4.089912 5.640755 39 H 13.449847 12.676769 11.608869 5.838483 3.496053 40 H 12.714393 11.289556 10.589815 4.864373 3.502419 41 H 10.255161 8.880062 8.148472 2.473924 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614500 4.453366 3.858046 2.406984 20 C 4.620704 4.715354 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552224 10.035716 8.145391 7.335103 8.309311 27 C 12.818397 11.359406 9.380812 8.594377 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779408 9.622682 7.370882 6.585091 7.301247 31 C 14.462023 13.213010 11.014149 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930062 6.572364 5.720983 6.872479 38 H 11.524376 9.870846 8.192017 7.386674 8.451991 39 H 13.684382 12.143335 10.262608 9.484602 10.438853 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081144 6.733443 5.967470 6.559669 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050941 10.091722 10.432529 9.805123 8.779326 27 C 10.277080 11.255683 11.504887 10.834539 9.862496 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562309 10.378020 10.343710 9.514395 8.658690 30 C 8.234578 9.107469 9.142513 8.330756 7.408471 31 C 11.875217 12.706060 12.722813 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098344 10.206129 10.684448 10.143431 9.078609 39 H 11.160908 12.163139 12.472106 11.843012 10.861083 40 H 9.972175 10.691160 10.516774 9.626183 8.858104 41 H 7.563343 8.369361 8.292363 7.409973 6.523690 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681782 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563100 13.813039 14.034329 13.027059 11.697844 33 H 9.559092 10.911661 11.471527 10.771611 9.400148 34 H 9.041993 10.324279 10.700812 9.861378 8.512464 35 H 11.271550 12.297739 12.209852 11.065958 9.919754 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342158 9.491168 9.599411 8.570649 7.283324 43 H 7.720248 8.969588 9.325620 8.504983 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869525 0.000000 35 H 13.418126 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620012 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564335 9.291075 8.960890 11.552671 39 H 2.677953 14.697656 11.630436 11.140936 13.266515 40 H 2.681273 13.366633 11.397674 10.371531 11.180631 41 H 4.606704 10.950698 8.969350 7.953772 9.056029 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518648 10.425845 8.902723 43 H 3.318123 6.060722 7.688007 9.794578 9.031570 41 42 43 41 H 0.000000 42 H 6.540125 0.000000 43 H 6.661171 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282704929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2857 90. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000175 -0.000000051 -0.000000131 2 9 -0.000000495 0.000000205 0.000000233 3 9 -0.000000281 0.000000162 0.000000088 4 8 -0.000000119 0.000000132 -0.000000141 5 1 -0.000000103 0.000000077 -0.000000059 6 7 -0.000000466 0.000000407 -0.000000375 7 7 -0.000000423 0.000000333 -0.000000227 8 7 -0.000000332 0.000000293 -0.000000234 9 7 0.000000164 -0.000000106 0.000000038 10 7 0.000000769 -0.000000576 0.000000286 11 6 -0.000000465 0.000000408 -0.000000296 12 6 -0.000000252 0.000000330 -0.000000346 13 6 -0.000000196 0.000000203 -0.000000214 14 6 -0.000000132 0.000000113 -0.000000062 15 6 -0.000000301 0.000000158 0.000000027 16 6 -0.000000343 0.000000168 0.000000086 17 6 -0.000000439 0.000000180 0.000000182 18 6 -0.000000500 0.000000182 0.000000274 19 6 -0.000000452 0.000000147 0.000000217 20 6 -0.000000366 0.000000130 0.000000087 21 6 -0.000000046 0.000000032 -0.000000030 22 6 0.000000082 -0.000000029 -0.000000035 23 6 0.000000300 -0.000000150 -0.000000060 24 6 0.000000287 -0.000000169 -0.000000006 25 6 0.000000401 -0.000000265 0.000000081 26 6 0.000000528 -0.000000319 0.000000036 27 6 0.000000635 -0.000000412 0.000000090 28 6 0.000000591 -0.000000423 0.000000182 29 6 0.000000451 -0.000000356 0.000000204 30 6 0.000000357 -0.000000278 0.000000154 31 6 0.000000686 -0.000000501 0.000000253 32 1 -0.000000601 0.000000475 -0.000000287 33 1 -0.000000214 0.000000286 -0.000000375 34 1 -0.000000295 0.000000165 0.000000026 35 1 -0.000000582 0.000000186 0.000000362 36 1 -0.000000077 0.000000032 0.000000036 37 1 0.000000396 -0.000000192 -0.000000101 38 1 0.000000567 -0.000000316 -0.000000032 39 1 0.000000730 -0.000000455 0.000000074 40 1 0.000000425 -0.000000368 0.000000283 41 1 0.000000253 -0.000000226 0.000000177 42 1 -0.000000212 0.000000207 -0.000000169 43 1 -0.000000103 0.000000183 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000306 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 0.000000008 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.82D-11 DEPred=-1.68D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.35065482D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 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2.00610 -0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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0.00000 1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08220 0.00000 0.00000 0.00004 0.00004 -3.08217 D80 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D81 0.07000 0.00000 0.00000 0.00004 0.00004 0.07004 D82 -3.07188 0.00000 0.00000 0.00004 0.00004 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.036662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177170 5.322856 7.730768 2 9 0 -0.341229 7.440023 1.383430 3 9 0 2.915625 10.185426 4.810314 4 8 0 2.685853 5.923681 5.016326 5 1 0 1.734681 5.741373 4.992848 6 7 0 5.232846 6.059821 1.634853 7 7 0 4.966880 8.136988 2.516460 8 7 0 4.760961 7.180740 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176326 15.990335 11 6 0 5.244871 7.411620 1.444664 12 6 0 4.921526 5.954216 2.915365 13 6 0 4.395559 7.545133 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989007 8.115135 4.089764 16 6 0 1.184001 7.418088 3.178643 17 6 0 0.434395 8.130211 2.248610 18 6 0 0.408392 9.530907 2.237432 19 6 0 1.238088 10.186556 3.120791 20 6 0 2.025778 9.511052 4.009957 21 6 0 2.528755 7.836983 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373386 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079005 6.425113 12.174346 27 6 0 0.735761 6.900972 13.432921 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760024 9.173034 12.568957 30 6 0 1.102816 8.687298 11.314405 31 6 0 0.218821 8.776015 14.936416 32 1 0 5.470379 7.872760 0.493102 33 1 0 4.800218 5.041084 3.478766 34 1 0 1.170411 6.336594 3.133239 35 1 0 -0.299862 10.041799 1.588199 36 1 0 2.529009 8.913008 6.599092 37 1 0 1.589669 4.602992 9.983521 38 1 0 1.205161 5.356372 12.040304 39 1 0 0.594315 6.212621 14.258592 40 1 0 0.635054 10.238377 12.727916 41 1 0 1.248067 9.369634 10.485574 42 1 0 4.649540 8.594082 4.953663 43 1 0 4.966917 6.935398 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320803 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712258 11.615454 11.772741 11.661761 11 C 7.299920 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051495 3.068094 3.810147 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869490 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979353 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112433 4.933777 4.880473 25 C 4.013219 9.846906 7.108284 6.396277 6.319814 26 C 4.708112 10.931192 8.470071 7.353274 7.243710 27 C 6.089552 12.109529 9.480970 8.694655 8.577724 28 C 6.799367 12.318276 9.330440 9.185359 9.085955 29 C 6.343519 11.372427 8.115916 8.444486 8.373988 30 C 5.031517 10.112627 6.916204 7.057577 7.002844 31 C 8.226834 13.630185 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003928 6.048125 5.638171 2.759277 3.490038 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255365 5.120913 38 H 4.417921 10.968222 8.861051 7.200733 7.077801 39 H 6.775662 12.967326 10.509121 9.480375 9.347542 40 H 7.177182 11.725240 8.239674 9.071438 9.014627 41 H 4.982830 9.439188 5.971168 6.622272 6.600842 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790674 18 C 5.973851 4.775006 5.096956 6.927520 13.765751 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276116 3.573327 3.634120 5.083217 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334405 10.550870 9.484347 3.731346 4.842387 27 C 12.654079 11.772817 10.752130 4.874925 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216909 10.946402 10.140506 4.228177 3.520372 30 C 10.846867 9.624847 8.788628 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338795 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677018 6.109494 7.846721 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924779 7.692353 3.348816 7.729694 38 H 11.179915 10.610654 9.459421 4.089910 5.640755 39 H 13.449837 12.676758 11.608857 5.838482 3.496052 40 H 12.714404 11.289570 10.589828 4.864375 3.502419 41 H 10.255173 8.880077 8.148488 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548017 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415584 4.022602 3.608707 2.582865 1.401446 17 C 4.929846 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552217 10.035708 8.145381 7.335102 8.309316 27 C 12.818391 11.359399 9.380804 8.594375 9.504703 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122967 10.994122 8.713250 7.960498 8.632859 30 C 10.779414 9.622690 7.370892 6.585092 7.301243 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872480 38 H 11.524361 9.870831 8.191998 7.386670 8.451998 39 H 13.684372 12.143324 10.262595 9.484600 10.438860 40 H 12.512104 11.533170 9.161739 8.448416 8.997722 41 H 10.077019 9.081158 6.733462 5.967474 6.559660 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313156 7.841735 6.714588 24 C 6.613581 7.707742 8.078413 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050950 10.091735 10.432542 9.805132 8.779331 27 C 10.277088 11.255694 11.504899 10.834547 9.862500 28 C 10.513569 11.392125 11.470915 10.709935 9.815246 29 C 9.562300 10.378009 10.343700 9.514389 8.658687 30 C 8.234569 9.107457 9.142502 8.330749 7.408468 31 C 11.875217 12.706060 12.722814 11.943095 11.099229 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854200 7.743559 38 H 9.098361 10.206152 10.684470 10.143445 9.078616 39 H 11.160921 12.163157 12.472124 11.843024 10.861089 40 H 9.972161 10.691140 10.516755 9.626171 8.858099 41 H 7.563325 8.369337 8.292340 7.409958 6.523684 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654013 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134462 9.251459 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874211 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965971 6.202907 5.925863 4.637705 3.412164 41 H 4.485612 3.782060 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387281 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563093 13.813034 14.034329 13.027066 11.697850 33 H 9.559083 10.911654 11.471527 10.771618 9.400155 34 H 9.042003 10.324287 10.700812 9.861368 8.512454 35 H 11.271565 12.297753 12.209854 11.065945 9.919741 36 H 6.274997 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315832 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342146 9.491159 9.599412 8.570660 7.283336 43 H 7.720233 8.969575 9.325621 8.504995 7.178304 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869527 0.000000 35 H 13.418127 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761940 7.267144 7.078666 10.179998 38 H 4.588496 12.564322 9.291059 8.960908 11.552698 39 H 2.677953 14.697646 11.630425 11.140949 13.266537 40 H 2.681273 13.366645 11.397685 10.371516 11.180608 41 H 4.606705 10.950710 8.969364 7.953753 9.056002 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633930 2.223913 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550278 6.340391 4.963044 4.307127 0.000000 41 H 4.117531 4.805166 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518626 10.425829 8.902742 43 H 3.318124 6.060721 7.687979 9.794559 9.031591 41 42 43 41 H 0.000000 42 H 6.540148 0.000000 43 H 6.661198 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282390596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000157 -0.000000043 -0.000000124 2 9 -0.000000505 0.000000189 0.000000212 3 9 -0.000000278 0.000000147 0.000000077 4 8 -0.000000092 0.000000121 -0.000000132 5 1 -0.000000107 0.000000090 -0.000000060 6 7 -0.000000375 0.000000403 -0.000000358 7 7 -0.000000426 0.000000352 -0.000000232 8 7 -0.000000262 0.000000292 -0.000000293 9 7 0.000000168 -0.000000102 0.000000020 10 7 0.000000773 -0.000000574 0.000000287 11 6 -0.000000527 0.000000424 -0.000000281 12 6 -0.000000355 0.000000312 -0.000000329 13 6 -0.000000199 0.000000192 -0.000000196 14 6 -0.000000171 0.000000160 -0.000000122 15 6 -0.000000266 0.000000084 0.000000059 16 6 -0.000000316 0.000000167 0.000000085 17 6 -0.000000442 0.000000230 0.000000209 18 6 -0.000000501 0.000000185 0.000000272 19 6 -0.000000491 0.000000146 0.000000181 20 6 -0.000000347 0.000000151 0.000000128 21 6 -0.000000048 0.000000043 -0.000000034 22 6 0.000000077 -0.000000043 -0.000000005 23 6 0.000000317 -0.000000157 -0.000000080 24 6 0.000000294 -0.000000182 0.000000031 25 6 0.000000387 -0.000000255 0.000000058 26 6 0.000000530 -0.000000330 0.000000031 27 6 0.000000615 -0.000000417 0.000000097 28 6 0.000000590 -0.000000429 0.000000178 29 6 0.000000466 -0.000000345 0.000000215 30 6 0.000000370 -0.000000282 0.000000147 31 6 0.000000682 -0.000000498 0.000000265 32 1 -0.000000598 0.000000471 -0.000000287 33 1 -0.000000213 0.000000286 -0.000000380 34 1 -0.000000300 0.000000166 0.000000022 35 1 -0.000000572 0.000000175 0.000000368 36 1 -0.000000087 0.000000035 0.000000045 37 1 0.000000404 -0.000000187 -0.000000111 38 1 0.000000547 -0.000000309 -0.000000031 39 1 0.000000723 -0.000000456 0.000000073 40 1 0.000000434 -0.000000368 0.000000285 41 1 0.000000264 -0.000000225 0.000000180 42 1 -0.000000225 0.000000196 -0.000000180 43 1 -0.000000095 0.000000185 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000306 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 0.000000012 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= -2.77D-11 DEPred=-2.04D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.12133426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D81 0.07004 -0.00000 0.00000 -0.00006 -0.00006 0.06998 D82 -3.07185 -0.00000 0.00000 -0.00006 -0.00006 -3.07190 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.920178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341230 7.439995 1.383433 3 9 0 2.915605 10.185428 4.810310 4 8 0 2.685866 5.923681 5.016329 5 1 0 1.734695 5.741366 4.992850 6 7 0 5.232854 6.059836 1.634853 7 7 0 4.966875 8.137002 2.516457 8 7 0 4.760962 7.180753 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244869 7.411635 1.444662 12 6 0 4.921535 5.954230 2.915365 13 6 0 4.395559 7.545146 4.819533 14 6 0 2.882910 7.327506 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418075 3.178644 17 6 0 0.434389 8.130191 2.248612 18 6 0 0.408374 9.530886 2.237432 19 6 0 1.238066 10.186543 3.120790 20 6 0 2.025762 9.511046 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184887 7.111529 7.599866 23 6 0 1.744791 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078945 6.425108 12.174332 27 6 0 0.735701 6.900968 13.432907 28 6 0 0.573060 8.281290 13.638889 29 6 0 0.760085 9.173039 12.568970 30 6 0 1.102875 8.687303 11.314419 31 6 0 0.218823 8.776018 14.936416 32 1 0 5.470374 7.872774 0.493099 33 1 0 4.800234 5.041097 3.478767 34 1 0 1.170420 6.336580 3.133241 35 1 0 -0.299884 10.041772 1.588200 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589690 4.602991 9.983524 38 1 0 1.205048 5.356363 12.040280 39 1 0 0.594207 6.212614 14.258567 40 1 0 0.635162 10.238387 12.727939 41 1 0 1.248172 9.369641 10.485598 42 1 0 4.649533 8.594096 4.953660 43 1 0 4.966923 6.935416 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747909 5.698568 4.235572 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615451 11.772742 11.661763 11 C 7.299922 5.586507 4.944390 4.638891 5.263152 12 C 5.578371 5.678997 5.051495 3.068093 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651620 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931166 8.470073 7.353274 7.243701 27 C 6.089553 12.109506 9.480972 8.694654 8.577716 28 C 6.799368 12.318275 9.330438 9.185359 9.085956 29 C 6.343520 11.372448 8.115910 8.444486 8.373998 30 C 5.031517 10.112650 6.916198 7.057577 7.002854 31 C 8.226835 13.630185 10.573414 10.612740 10.506259 32 H 8.350513 5.895315 5.523905 5.657920 6.224625 33 H 5.003930 6.048122 5.638170 2.759275 3.490036 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968176 8.861057 7.200733 7.077783 39 H 6.775663 12.967289 10.509124 9.480374 9.347529 40 H 7.177183 11.725279 8.239665 9.071439 9.014642 41 H 4.982831 9.439234 5.971158 6.622274 6.600861 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261971 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334417 10.550883 9.484361 3.731348 4.842388 27 C 12.654089 11.772828 10.752142 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946391 10.140494 4.228176 3.520372 30 C 10.846857 9.624835 8.788616 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246765 3.703477 5.833054 13.225166 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729698 38 H 11.179938 10.610678 9.459448 4.089914 5.640755 39 H 13.449853 12.676775 11.608876 5.838484 3.496053 40 H 12.714387 11.289549 10.589807 4.864372 3.502419 41 H 10.255154 8.880053 8.148463 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022600 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552229 10.035721 8.145397 7.335104 8.309308 27 C 12.818401 11.359410 9.380817 8.594377 9.504696 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122957 10.994111 8.713236 7.960495 8.632864 30 C 10.779404 9.622679 7.370877 6.585090 7.301249 31 C 14.462023 13.213010 11.014149 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539624 3.776841 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524384 9.870855 8.192028 7.386676 8.451986 39 H 13.684389 12.143342 10.262616 9.484603 10.438849 40 H 12.512086 11.533152 9.161715 8.448411 8.997731 41 H 10.076999 9.081137 6.733433 5.967469 6.559673 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713441 8.313152 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050935 10.091714 10.432521 9.805117 8.779323 27 C 10.277075 11.255675 11.504880 10.834533 9.862493 28 C 10.513568 11.392124 11.470912 10.709931 9.815244 29 C 9.562313 10.378025 10.343714 9.514397 8.658690 30 C 8.234582 9.107475 9.142519 8.330759 7.408472 31 C 11.875217 12.706059 12.722811 11.943092 11.099226 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337883 5.487840 6.402152 6.268397 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098334 10.206116 10.684435 10.143423 9.078605 39 H 11.160900 12.163128 12.472095 11.843004 10.861079 40 H 9.972182 10.691170 10.516783 9.626188 8.858105 41 H 7.563352 8.369374 8.292375 7.409981 6.523694 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071873 4.665338 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813043 14.034329 13.027056 11.697840 33 H 9.559097 10.911665 11.471527 10.771608 9.400144 34 H 9.041987 10.324274 10.700812 9.861382 8.512469 35 H 11.271540 12.297730 12.209850 11.065963 9.919761 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342165 9.491174 9.599411 8.570644 7.283318 43 H 7.720257 8.969595 9.325621 8.504977 7.178283 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869524 0.000000 35 H 13.418124 6.260964 7.388652 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564343 9.291085 8.960880 11.552656 39 H 2.677953 14.697662 11.630443 11.140928 13.266501 40 H 2.681273 13.366627 11.397668 10.371539 11.180642 41 H 4.606705 10.950691 8.969343 7.953782 9.056043 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633937 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518661 10.425854 8.902712 43 H 3.318123 6.060723 7.688023 9.794590 9.031559 41 42 43 41 H 0.000000 42 H 6.540112 0.000000 43 H 6.661157 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282777018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000000003 0.000000003 2 9 -0.000000539 0.000000161 0.000000182 3 9 -0.000000380 0.000000090 0.000000017 4 8 -0.000000140 0.000000095 -0.000000142 5 1 -0.000000083 0.000000095 -0.000000063 6 7 -0.000000502 0.000000420 -0.000000332 7 7 -0.000000420 0.000000387 -0.000000220 8 7 -0.000000360 0.000000247 -0.000000194 9 7 0.000000154 -0.000000165 0.000000109 10 7 0.000000748 -0.000000548 0.000000363 11 6 -0.000000441 0.000000350 -0.000000329 12 6 -0.000000219 0.000000322 -0.000000394 13 6 -0.000000157 0.000000237 -0.000000207 14 6 -0.000000153 0.000000023 -0.000000005 15 6 -0.000000233 0.000000284 0.000000088 16 6 -0.000000352 0.000000084 0.000000094 17 6 -0.000000521 -0.000000018 0.000000114 18 6 -0.000000582 0.000000123 0.000000154 19 6 -0.000000287 0.000000530 0.000000410 20 6 -0.000000215 0.000000098 0.000000181 21 6 -0.000000072 0.000000047 0.000000060 22 6 0.000000100 -0.000000070 -0.000000084 23 6 0.000000309 -0.000000068 -0.000000118 24 6 0.000000298 -0.000000252 -0.000000076 25 6 0.000000411 -0.000000272 0.000000070 26 6 0.000000519 -0.000000309 0.000000089 27 6 0.000000620 -0.000000189 0.000000124 28 6 0.000000565 -0.000000382 0.000000272 29 6 0.000000410 -0.000000503 0.000000370 30 6 0.000000326 -0.000000246 0.000000241 31 6 0.000000809 -0.000000672 -0.000000199 32 1 -0.000000602 0.000000486 -0.000000290 33 1 -0.000000214 0.000000306 -0.000000382 34 1 -0.000000297 0.000000139 0.000000021 35 1 -0.000000654 0.000000246 0.000000289 36 1 -0.000000070 0.000000018 0.000000018 37 1 0.000000408 -0.000000101 -0.000000158 38 1 0.000000590 -0.000000283 -0.000000031 39 1 0.000000765 -0.000000430 0.000000009 40 1 0.000000417 -0.000000433 0.000000242 41 1 0.000000232 -0.000000240 0.000000175 42 1 -0.000000216 0.000000211 -0.000000169 43 1 -0.000000116 0.000000187 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000809 RMS 0.000000317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000064 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= 3.32D-11 DEPred=-4.92D-12 R=-6.75D+00 Trust test=-6.75D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.41106192D-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: 0.24170 0.75830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 -0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 -0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 -0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 -0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 -0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 -0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.54964 -0.00000 -0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 0.00000 1.78401 A5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 -0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 0.00000 2.26288 A8 1.96626 -0.00000 -0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 -0.00000 0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 0.00000 2.14932 A11 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 0.00000 1.92818 A13 2.21353 -0.00000 -0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 -0.00000 0.00000 1.87446 A17 1.90710 0.00000 -0.00000 0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 -0.00000 0.00000 1.91510 A19 1.88019 -0.00000 -0.00000 0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.096542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322857 7.730769 2 9 0 -0.341228 7.440016 1.383430 3 9 0 2.915620 10.185427 4.810313 4 8 0 2.685856 5.923681 5.016327 5 1 0 1.734684 5.741371 4.992848 6 7 0 5.232848 6.059824 1.634854 7 7 0 4.966879 8.136991 2.516460 8 7 0 4.760961 7.180743 3.466587 9 7 0 1.865839 7.708022 8.759968 10 7 0 -0.068937 9.176326 15.990335 11 6 0 5.244871 7.411624 1.444664 12 6 0 4.921528 5.954219 2.915366 13 6 0 4.395559 7.545137 4.819534 14 6 0 2.882908 7.327504 5.122017 15 6 0 1.989006 8.115134 4.089764 16 6 0 1.184002 7.418085 3.178643 17 6 0 0.434393 8.130206 2.248610 18 6 0 0.408388 9.530902 2.237431 19 6 0 1.238083 10.186553 3.120791 20 6 0 2.025774 9.511051 4.009956 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184883 7.111529 7.599865 23 6 0 1.744782 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078991 6.425112 12.174343 27 6 0 0.735747 6.900971 13.432917 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760039 9.173035 12.568960 30 6 0 1.102830 8.687299 11.314409 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470379 7.872763 0.493102 33 1 0 4.800221 5.041087 3.478767 34 1 0 1.170413 6.336591 3.133239 35 1 0 -0.299866 10.041792 1.588198 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589674 4.602992 9.983521 38 1 0 1.205135 5.356370 12.040299 39 1 0 0.594290 6.212619 14.258586 40 1 0 0.635080 10.238379 12.727922 41 1 0 1.248092 9.369636 10.485580 42 1 0 4.649538 8.594085 4.953662 43 1 0 4.966918 6.935403 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149365 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698569 4.235571 4.859495 7 N 6.549109 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615453 11.772741 11.661762 11 C 7.299920 5.586507 4.944390 4.638891 5.263152 12 C 5.578369 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142339 2.379716 3.651621 5.091283 4.869489 19 C 6.766782 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486939 6.657553 4.479448 4.388275 24 C 2.575772 8.617745 6.112432 4.933777 4.880473 25 C 4.013219 9.846907 7.108283 6.396277 6.319814 26 C 4.708112 10.931187 8.470071 7.353274 7.243708 27 C 6.089553 12.109525 9.480971 8.694654 8.577722 28 C 6.799367 12.318277 9.330439 9.185359 9.085956 29 C 6.343519 11.372433 8.115915 8.444486 8.373991 30 C 5.031517 10.112634 6.916202 7.057577 7.002847 31 C 8.226834 13.630187 10.573416 10.612739 10.506258 32 H 8.350512 5.895315 5.523905 5.657920 6.224626 33 H 5.003928 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132358 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259517 7.725529 5.255364 5.120914 38 H 4.417921 10.968212 8.861052 7.200733 7.077797 39 H 6.775662 12.967319 10.509122 9.480374 9.347539 40 H 7.177183 11.725251 8.239672 9.071438 9.014631 41 H 4.982830 9.439200 5.971166 6.622273 6.600847 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905427 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617341 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361111 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541070 3.907106 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775006 5.096956 6.927520 13.765752 19 C 5.932626 4.297655 4.643828 6.191729 12.975131 20 C 5.276116 3.573328 3.634121 5.083217 12.166730 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508020 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074825 7.030638 1.348711 6.881004 25 C 10.336077 9.381712 8.394090 2.446095 5.404887 26 C 11.334408 10.550873 9.484349 3.731346 4.842387 27 C 12.654080 11.772819 10.752132 4.874926 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216906 10.946399 10.140503 4.228177 3.520372 30 C 10.846864 9.624844 8.788625 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338795 4.246765 3.703478 5.833054 13.225166 35 H 6.816831 5.677019 6.109494 7.846722 14.429965 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224713 8.924778 7.692352 3.348815 7.729695 38 H 11.179920 10.610659 9.459427 4.089911 5.640755 39 H 13.449840 12.676762 11.608861 5.838482 3.496052 40 H 12.714399 11.289565 10.589823 4.864374 3.502419 41 H 10.255169 8.880071 8.148482 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548017 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212598 5.659006 4.772694 5.908836 24 C 9.078188 7.636933 5.700298 4.821926 5.817309 25 C 10.441167 9.063231 7.018712 6.190330 7.090911 26 C 11.552220 10.035710 8.145384 7.335102 8.309315 27 C 12.818393 11.359401 9.380807 8.594376 9.504702 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122964 10.994119 8.713246 7.960497 8.632861 30 C 10.779412 9.622687 7.370888 6.585092 7.301244 31 C 14.462023 13.213009 11.014149 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539625 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524366 9.870836 8.192005 7.386671 8.451996 39 H 13.684375 12.143328 10.262600 9.484600 10.438857 40 H 12.512099 11.533166 9.161733 8.448414 8.997725 41 H 10.077014 9.081153 6.733455 5.967473 6.559664 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713445 8.313155 7.841735 6.714588 24 C 6.613581 7.707742 8.078412 7.443880 6.350734 25 C 7.919944 8.925712 9.174698 8.480113 7.460698 26 C 9.050947 10.091730 10.432538 9.805129 8.779329 27 C 10.277086 11.255691 11.504895 10.834544 9.862499 28 C 10.513569 11.392126 11.470916 10.709935 9.815246 29 C 9.562304 10.378014 10.343704 9.514392 8.658689 30 C 8.234573 9.107462 9.142507 8.330752 7.408469 31 C 11.875217 12.706060 12.722814 11.943095 11.099228 32 H 5.078572 5.339405 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375344 8.579322 9.256438 8.854199 7.743559 38 H 9.098355 10.206144 10.684462 10.143440 9.078613 39 H 11.160917 12.163151 12.472118 11.843020 10.861087 40 H 9.972167 10.691148 10.516763 9.626176 8.858101 41 H 7.563332 8.369347 8.292350 7.409964 6.523686 42 H 4.067384 5.029904 5.122781 4.187290 2.935224 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301903 6.654012 7.250961 8.699098 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251458 8.982973 10.017459 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136947 5.939010 7.130774 43 H 2.765979 3.475562 5.226288 5.387282 6.700587 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563096 13.813036 14.034329 13.027063 11.697848 33 H 9.559086 10.911656 11.471526 10.771615 9.400152 34 H 9.042000 10.324284 10.700812 9.861372 8.512458 35 H 11.271560 12.297749 12.209854 11.065951 9.919747 36 H 6.274998 7.346104 7.333727 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342150 9.491162 9.599411 8.570656 7.283331 43 H 7.720238 8.969579 9.325620 8.504990 7.178298 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418128 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527233 5.863934 37 H 6.620010 10.761939 7.267143 7.078667 10.179998 38 H 4.588495 12.564327 9.291064 8.960902 11.552689 39 H 2.677953 14.697649 11.630428 11.140945 13.266530 40 H 2.681273 13.366641 11.397680 10.371522 11.180618 41 H 4.606704 10.950706 8.969358 7.953761 9.056013 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550276 6.340392 4.963044 4.307127 0.000000 41 H 4.117528 4.805167 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518634 10.425835 8.902734 43 H 3.318124 6.060721 7.687989 9.794565 9.031583 41 42 43 41 H 0.000000 42 H 6.540139 0.000000 43 H 6.661187 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282541110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2869 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2053 758. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000184 -0.000000066 -0.000000182 2 9 -0.000000455 0.000000240 0.000000278 3 9 -0.000000196 0.000000224 0.000000150 4 8 -0.000000096 0.000000149 -0.000000137 5 1 -0.000000121 0.000000071 -0.000000058 6 7 -0.000000419 0.000000398 -0.000000399 7 7 -0.000000426 0.000000302 -0.000000229 8 7 -0.000000300 0.000000326 -0.000000272 9 7 0.000000170 -0.000000055 -0.000000011 10 7 0.000000772 -0.000000577 0.000000283 11 6 -0.000000496 0.000000446 -0.000000273 12 6 -0.000000300 0.000000331 -0.000000313 13 6 -0.000000215 0.000000180 -0.000000220 14 6 -0.000000127 0.000000169 -0.000000107 15 6 -0.000000320 0.000000016 0.000000013 16 6 -0.000000360 0.000000225 0.000000044 17 6 -0.000000388 0.000000314 0.000000230 18 6 -0.000000465 0.000000159 0.000000331 19 6 -0.000000582 -0.000000010 0.000000070 20 6 -0.000000453 0.000000138 0.000000041 21 6 -0.000000032 0.000000025 -0.000000081 22 6 0.000000071 -0.000000030 0.000000002 23 6 0.000000306 -0.000000199 -0.000000054 24 6 0.000000285 -0.000000152 0.000000036 25 6 0.000000391 -0.000000260 0.000000083 26 6 0.000000519 -0.000000337 0.000000065 27 6 0.000000621 -0.000000410 0.000000094 28 6 0.000000587 -0.000000429 0.000000202 29 6 0.000000459 -0.000000346 0.000000221 30 6 0.000000366 -0.000000252 0.000000138 31 6 0.000000682 -0.000000495 0.000000267 32 1 -0.000000600 0.000000468 -0.000000288 33 1 -0.000000215 0.000000272 -0.000000371 34 1 -0.000000292 0.000000183 0.000000032 35 1 -0.000000533 0.000000152 0.000000411 36 1 -0.000000084 0.000000049 0.000000048 37 1 0.000000392 -0.000000234 -0.000000074 38 1 0.000000551 -0.000000334 -0.000000041 39 1 0.000000717 -0.000000462 0.000000072 40 1 0.000000438 -0.000000358 0.000000283 41 1 0.000000271 -0.000000220 0.000000168 42 1 -0.000000212 0.000000206 -0.000000170 43 1 -0.000000094 0.000000181 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000033 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= 1.82D-12 DEPred=-2.10D-11 R=-8.68D-02 Trust test=-8.68D-02 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-9.18542783D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71662 0.28338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 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0.00000 -0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.623448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177177 5.322856 7.730770 2 9 0 -0.341229 7.440010 1.383432 3 9 0 2.915616 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734688 5.741370 4.992849 6 7 0 5.232850 6.059828 1.634853 7 7 0 4.966877 8.136994 2.516458 8 7 0 4.760962 7.180746 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990334 11 6 0 5.244870 7.411627 1.444662 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819533 14 6 0 2.882909 7.327505 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418082 3.178644 17 6 0 0.434392 8.130202 2.248611 18 6 0 0.408384 9.530898 2.237433 19 6 0 1.238078 10.186550 3.120791 20 6 0 2.025771 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744785 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078977 6.425111 12.174340 27 6 0 0.735734 6.900970 13.432914 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760052 9.173036 12.568963 30 6 0 1.102843 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493100 33 1 0 4.800226 5.041090 3.478766 34 1 0 1.170415 6.336588 3.133240 35 1 0 -0.299872 10.041786 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602991 9.983522 38 1 0 1.205109 5.356368 12.040293 39 1 0 0.594265 6.212618 14.258581 40 1 0 0.635104 10.238381 12.727927 41 1 0 1.248115 9.369637 10.485585 42 1 0 4.649537 8.594088 4.953661 43 1 0 4.966920 6.935406 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698569 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320804 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944390 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931180 8.470072 7.353274 7.243706 27 C 6.089553 12.109518 9.480971 8.694655 8.577720 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372436 8.115913 8.444486 8.373993 30 C 5.031517 10.112637 6.916201 7.057577 7.002849 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523905 5.657920 6.224625 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417922 10.968200 8.861054 7.200733 7.077793 39 H 6.775663 12.967309 10.509123 9.480374 9.347536 40 H 7.177183 11.725258 8.239670 9.071439 9.014634 41 H 4.982830 9.439209 5.971163 6.622273 6.600851 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627416 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973852 4.775007 5.096957 6.927519 13.765749 19 C 5.932626 4.297656 4.643829 6.191728 12.975129 20 C 5.276117 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550876 9.484353 3.731347 4.842387 27 C 12.654083 11.772822 10.752136 4.874926 3.516410 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216904 10.946397 10.140501 4.228177 3.520371 30 C 10.846862 9.624842 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179926 10.610665 9.459434 4.089912 5.640755 39 H 13.449844 12.676766 11.608866 5.838483 3.496052 40 H 12.714396 11.289560 10.589819 4.864373 3.502419 41 H 10.255165 8.880066 8.148477 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821927 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552223 10.035714 8.145389 7.335103 8.309312 27 C 12.818395 11.359404 9.380811 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122962 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370885 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524372 9.870842 8.192012 7.386673 8.451993 39 H 13.684380 12.143333 10.262605 9.484601 10.438854 40 H 12.512096 11.533162 9.161728 8.448414 8.997726 41 H 10.077010 9.081149 6.733449 5.967471 6.559666 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313153 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480111 7.460697 26 C 9.050943 10.091725 10.432532 9.805125 8.779327 27 C 10.277082 11.255685 11.504889 10.834540 9.862497 28 C 10.513568 11.392124 11.470913 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658688 30 C 8.234575 9.107465 9.142509 8.330753 7.408469 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188214 33 H 4.337884 5.487841 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256436 8.854198 7.743558 38 H 9.098349 10.206135 10.684453 10.143435 9.078611 39 H 11.160911 12.163143 12.472110 11.843014 10.861084 40 H 9.972170 10.691153 10.516767 9.626178 8.858102 41 H 7.563337 8.369354 8.292356 7.409968 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358941 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775660 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752499 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965968 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405051 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563099 13.813038 14.034329 13.027061 11.697846 33 H 9.559090 10.911659 11.471527 10.771613 9.400150 34 H 9.041996 10.324281 10.700812 9.861375 8.512461 35 H 11.271553 12.297742 12.209851 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342155 9.491166 9.599411 8.570653 7.283328 43 H 7.720244 8.969585 9.325621 8.504987 7.178295 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179996 38 H 4.588495 12.564332 9.291071 8.960895 11.552678 39 H 2.677953 14.697653 11.630433 11.140939 13.266520 40 H 2.681273 13.366637 11.397677 10.371527 11.180623 41 H 4.606704 10.950701 8.969354 7.953767 9.056020 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633934 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550274 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805169 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518642 10.425841 8.902728 43 H 3.318123 6.060722 7.688000 9.794573 9.031577 41 42 43 41 H 0.000000 42 H 6.540132 0.000000 43 H 6.661179 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282634824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2504 1749. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000161 -0.000000045 -0.000000111 2 9 -0.000000528 0.000000170 0.000000188 3 9 -0.000000326 0.000000117 0.000000047 4 8 -0.000000106 0.000000119 -0.000000138 5 1 -0.000000103 0.000000086 -0.000000059 6 7 -0.000000423 0.000000410 -0.000000353 7 7 -0.000000424 0.000000363 -0.000000227 8 7 -0.000000297 0.000000281 -0.000000259 9 7 0.000000160 -0.000000121 0.000000064 10 7 0.000000775 -0.000000581 0.000000269 11 6 -0.000000495 0.000000397 -0.000000294 12 6 -0.000000303 0.000000316 -0.000000351 13 6 -0.000000191 0.000000206 -0.000000200 14 6 -0.000000162 0.000000119 -0.000000086 15 6 -0.000000269 0.000000202 0.000000046 16 6 -0.000000310 0.000000137 0.000000117 17 6 -0.000000465 0.000000157 0.000000181 18 6 -0.000000504 0.000000225 0.000000254 19 6 -0.000000405 0.000000162 0.000000280 20 6 -0.000000327 0.000000153 0.000000116 21 6 -0.000000049 0.000000044 -0.000000020 22 6 0.000000081 -0.000000043 -0.000000028 23 6 0.000000307 -0.000000117 -0.000000064 24 6 0.000000292 -0.000000192 0.000000006 25 6 0.000000398 -0.000000264 0.000000056 26 6 0.000000546 -0.000000323 -0.000000022 27 6 0.000000645 -0.000000520 0.000000065 28 6 0.000000597 -0.000000429 0.000000150 29 6 0.000000472 -0.000000295 0.000000116 30 6 0.000000369 -0.000000315 0.000000120 31 6 0.000000638 -0.000000435 0.000000430 32 1 -0.000000600 0.000000475 -0.000000286 33 1 -0.000000213 0.000000292 -0.000000380 34 1 -0.000000299 0.000000152 0.000000021 35 1 -0.000000600 0.000000194 0.000000341 36 1 -0.000000081 0.000000029 0.000000039 37 1 0.000000403 -0.000000170 -0.000000120 38 1 0.000000562 -0.000000300 -0.000000023 39 1 0.000000728 -0.000000465 0.000000102 40 1 0.000000418 -0.000000347 0.000000295 41 1 0.000000250 -0.000000229 0.000000189 42 1 -0.000000221 0.000000201 -0.000000175 43 1 -0.000000100 0.000000185 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000021 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= -4.68D-11 DEPred=-2.62D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.32865505D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 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2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D27 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08774 D28 -0.01184 -0.00000 0.00000 -0.00000 -0.00000 -0.01184 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D30 1.12419 -0.00000 0.00000 -0.00000 -0.00000 1.12419 D31 -0.97735 -0.00000 0.00000 -0.00000 -0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 0.00000 0.00000 0.00000 0.00000 -3.06732 D34 1.11433 -0.00000 0.00000 0.00000 0.00000 1.11433 D35 -0.95228 0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 -0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10252 D43 -2.18860 0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 0.00000 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-3.13388 D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08180 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12582 D78 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D79 -3.08219 0.00000 0.00000 0.00004 0.00004 -3.08215 D80 0.05911 0.00000 0.00000 0.00004 0.00004 0.05914 D81 0.07001 0.00000 0.00000 0.00004 0.00004 0.07005 D82 -3.07187 0.00000 0.00000 0.00004 0.00004 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.245201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177167 5.322857 7.730768 2 9 0 -0.341228 7.440029 1.383428 3 9 0 2.915628 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016326 5 1 0 1.734677 5.741374 4.992847 6 7 0 5.232845 6.059818 1.634854 7 7 0 4.966882 8.136985 2.516461 8 7 0 4.760960 7.180737 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068937 9.176324 15.990336 11 6 0 5.244872 7.411617 1.444665 12 6 0 4.921524 5.954213 2.915366 13 6 0 4.395558 7.545131 4.819535 14 6 0 2.882906 7.327504 5.122017 15 6 0 1.989007 8.115137 4.089764 16 6 0 1.184001 7.418091 3.178641 17 6 0 0.434396 8.130215 2.248609 18 6 0 0.408396 9.530912 2.237431 19 6 0 1.238092 10.186559 3.120791 20 6 0 2.025780 9.511054 4.009957 21 6 0 2.528753 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744777 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079017 6.425114 12.174349 27 6 0 0.735774 6.900972 13.432924 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760012 9.173032 12.568955 30 6 0 1.102804 8.687297 11.314403 31 6 0 0.218822 8.776015 14.936417 32 1 0 5.470382 7.872756 0.493103 33 1 0 4.800214 5.041081 3.478767 34 1 0 1.170409 6.336597 3.133237 35 1 0 -0.299856 10.041804 1.588197 36 1 0 2.529009 8.913009 6.599092 37 1 0 1.589665 4.602992 9.983520 38 1 0 1.205184 5.356374 12.040309 39 1 0 0.594338 6.212622 14.258598 40 1 0 0.635033 10.238375 12.727911 41 1 0 1.248046 9.369632 10.485569 42 1 0 4.649540 8.594079 4.953664 43 1 0 4.966915 6.935395 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698569 4.235572 4.859496 7 N 6.549108 5.472252 3.696690 4.043655 4.724255 8 N 5.320802 5.517165 3.773461 2.878881 3.682339 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712261 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944390 4.638891 5.263153 12 C 5.578369 5.679000 5.051496 3.068094 3.810147 13 C 4.281943 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531001 17 C 6.400983 1.351476 4.116156 4.195008 3.863694 18 C 7.142341 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887322 2.979354 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575772 8.617747 6.112433 4.933777 4.880474 25 C 4.013218 9.846908 7.108284 6.396277 6.319814 26 C 4.708112 10.931199 8.470070 7.353274 7.243712 27 C 6.089552 12.109536 9.480970 8.694655 8.577725 28 C 6.799367 12.318279 9.330441 9.185359 9.085955 29 C 6.343519 11.372424 8.115918 8.444486 8.373987 30 C 5.031517 10.112624 6.916205 7.057577 7.002842 31 C 8.226834 13.630188 10.573417 10.612740 10.506257 32 H 8.350511 5.895315 5.523905 5.657920 6.224626 33 H 5.003927 6.048125 5.638171 2.759277 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436853 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968233 8.861049 7.200733 7.077805 39 H 6.775662 12.967336 10.509121 9.480375 9.347544 40 H 7.177182 11.725235 8.239676 9.071438 9.014625 41 H 4.982830 9.439181 5.971170 6.622272 6.600838 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905425 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689533 12.123732 16 C 4.541071 3.907106 3.596371 5.630290 12.992334 17 C 5.261973 4.540398 4.593924 6.680200 13.790676 18 C 5.973852 4.775006 5.096956 6.927521 13.765754 19 C 5.932626 4.297655 4.643828 6.191730 12.975133 20 C 5.276117 3.573328 3.634121 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336076 9.381711 8.394089 2.446095 5.404887 26 C 11.334402 10.550867 9.484343 3.731346 4.842388 27 C 12.654076 11.772814 10.752127 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216910 10.946404 10.140508 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604106 14.048069 34 H 4.338796 4.246765 3.703478 5.833055 13.225166 35 H 6.816831 5.677019 6.109494 7.846723 14.429968 36 H 6.332068 4.818020 4.218406 2.561478 9.747519 37 H 9.224712 8.924778 7.692352 3.348815 7.729694 38 H 11.179910 10.610648 9.459415 4.089910 5.640755 39 H 13.449833 12.676754 11.608852 5.838482 3.496053 40 H 12.714406 11.289573 10.589831 4.864375 3.502419 41 H 10.255177 8.880081 8.148492 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798128 12.017119 43 H 3.995449 3.238785 2.082301 4.548016 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700296 4.821926 5.817309 25 C 10.441166 9.063230 7.018711 6.190330 7.090912 26 C 11.552214 10.035704 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504705 28 C 13.087448 11.803321 9.640252 8.875936 9.654964 29 C 12.122969 10.994123 8.713252 7.960499 8.632859 30 C 10.779416 9.622691 7.370894 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930061 6.572363 5.720983 6.872481 38 H 11.524356 9.870825 8.191992 7.386669 8.452001 39 H 13.684368 12.143320 10.262590 9.484599 10.438862 40 H 12.512107 11.533173 9.161743 8.448416 8.997721 41 H 10.077023 9.081162 6.733467 5.967475 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145324 5.514918 4.320934 23 C 6.514690 7.713447 8.313157 7.841737 6.714589 24 C 6.613582 7.707744 8.078414 7.443882 6.350735 25 C 7.919945 8.925714 9.174700 8.480115 7.460699 26 C 9.050954 10.091740 10.432548 9.805136 8.779333 27 C 10.277092 11.255700 11.504904 10.834551 9.862502 28 C 10.513570 11.392127 11.470918 10.709937 9.815247 29 C 9.562299 10.378007 10.343698 9.514389 8.658688 30 C 8.234567 9.107455 9.142500 8.330748 7.408468 31 C 11.875218 12.706062 12.722816 11.943097 11.099230 32 H 5.078572 5.339405 5.604986 5.492787 5.188213 33 H 4.337885 5.487842 6.402153 6.268398 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375345 8.579324 9.256440 8.854201 7.743560 38 H 9.098367 10.206161 10.684478 10.143451 9.078618 39 H 11.160927 12.163165 12.472132 11.843029 10.861092 40 H 9.972157 10.691136 10.516751 9.626169 8.858098 41 H 7.563320 8.369331 8.292335 7.409955 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284384 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654011 7.250960 8.699097 34 H 3.901881 4.645474 6.324650 6.650971 8.023772 35 H 6.056906 7.134463 9.251461 8.982976 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637705 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226286 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563091 13.813031 14.034329 13.027067 11.697852 33 H 9.559080 10.911650 11.471525 10.771619 9.400156 34 H 9.042007 10.324290 10.700813 9.861367 8.512452 35 H 11.271572 12.297760 12.209856 11.065944 9.919739 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599411 8.570663 7.283339 43 H 7.720227 8.969570 9.325619 8.504998 7.178307 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274454 3.869527 0.000000 35 H 13.418130 6.260963 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267143 7.078668 10.180000 38 H 4.588496 12.564317 9.291053 8.960914 11.552708 39 H 2.677953 14.697642 11.630420 11.140955 13.266547 40 H 2.681273 13.366648 11.397687 10.371513 11.180603 41 H 4.606705 10.950714 8.969367 7.953749 9.055995 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518619 10.425823 8.902747 43 H 3.318124 6.060719 7.687969 9.794551 9.031596 41 42 43 41 H 0.000000 42 H 6.540155 0.000000 43 H 6.661205 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282070119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000030 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2350. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2869 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2350. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000166 -0.000000041 -0.000000154 2 9 -0.000000474 0.000000220 0.000000252 3 9 -0.000000285 0.000000140 0.000000065 4 8 -0.000000092 0.000000112 -0.000000135 5 1 -0.000000103 0.000000095 -0.000000059 6 7 -0.000000380 0.000000394 -0.000000367 7 7 -0.000000425 0.000000338 -0.000000227 8 7 -0.000000269 0.000000288 -0.000000296 9 7 0.000000173 -0.000000104 -0.000000016 10 7 0.000000774 -0.000000578 0.000000276 11 6 -0.000000524 0.000000444 -0.000000287 12 6 -0.000000352 0.000000325 -0.000000310 13 6 -0.000000181 0.000000182 -0.000000208 14 6 -0.000000158 0.000000136 -0.000000096 15 6 -0.000000273 0.000000082 0.000000062 16 6 -0.000000367 0.000000175 0.000000019 17 6 -0.000000438 0.000000209 0.000000202 18 6 -0.000000500 0.000000151 0.000000281 19 6 -0.000000492 0.000000125 0.000000177 20 6 -0.000000342 0.000000210 0.000000137 21 6 -0.000000055 0.000000047 -0.000000015 22 6 0.000000082 -0.000000033 -0.000000001 23 6 0.000000318 -0.000000177 -0.000000089 24 6 0.000000291 -0.000000143 0.000000038 25 6 0.000000388 -0.000000243 0.000000060 26 6 0.000000520 -0.000000323 0.000000075 27 6 0.000000607 -0.000000353 0.000000116 28 6 0.000000598 -0.000000439 0.000000156 29 6 0.000000455 -0.000000384 0.000000259 30 6 0.000000359 -0.000000260 0.000000177 31 6 0.000000697 -0.000000517 0.000000217 32 1 -0.000000598 0.000000471 -0.000000292 33 1 -0.000000214 0.000000284 -0.000000379 34 1 -0.000000296 0.000000170 0.000000026 35 1 -0.000000571 0.000000176 0.000000371 36 1 -0.000000088 0.000000035 0.000000039 37 1 0.000000399 -0.000000218 -0.000000089 38 1 0.000000547 -0.000000327 -0.000000035 39 1 0.000000722 -0.000000450 0.000000060 40 1 0.000000439 -0.000000383 0.000000281 41 1 0.000000268 -0.000000225 0.000000176 42 1 -0.000000225 0.000000204 -0.000000178 43 1 -0.000000102 0.000000188 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 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 0.000000018 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 4.14D-11 DEPred=-2.25D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.12826862D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 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-3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00007 -0.00007 -3.08222 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05908 D81 0.07005 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-0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.444915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177185 5.322857 7.730771 2 9 0 -0.341229 7.439994 1.383433 3 9 0 2.915605 10.185428 4.810310 4 8 0 2.685867 5.923681 5.016329 5 1 0 1.734695 5.741366 4.992850 6 7 0 5.232854 6.059836 1.634853 7 7 0 4.966875 8.137002 2.516457 8 7 0 4.760962 7.180754 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244869 7.411635 1.444661 12 6 0 4.921535 5.954230 2.915365 13 6 0 4.395559 7.545147 4.819533 14 6 0 2.882910 7.327506 5.122017 15 6 0 1.989003 8.115129 4.089765 16 6 0 1.184002 7.418074 3.178644 17 6 0 0.434389 8.130190 2.248612 18 6 0 0.408374 9.530886 2.237432 19 6 0 1.238065 10.186543 3.120790 20 6 0 2.025762 9.511046 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184888 7.111529 7.599866 23 6 0 1.744792 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078943 6.425108 12.174332 27 6 0 0.735699 6.900968 13.432906 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760086 9.173039 12.568971 30 6 0 1.102877 8.687303 11.314419 31 6 0 0.218823 8.776018 14.936416 32 1 0 5.470374 7.872775 0.493099 33 1 0 4.800234 5.041098 3.478767 34 1 0 1.170420 6.336580 3.133241 35 1 0 -0.299884 10.041771 1.588200 36 1 0 2.529002 8.913010 6.599091 37 1 0 1.589691 4.602991 9.983524 38 1 0 1.205045 5.356362 12.040279 39 1 0 0.594204 6.212614 14.258567 40 1 0 0.635165 10.238387 12.727940 41 1 0 1.248175 9.369641 10.485598 42 1 0 4.649532 8.594097 4.953659 43 1 0 4.966924 6.935417 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747909 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615451 11.772742 11.661763 11 C 7.299922 5.586506 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051495 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.530999 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869488 19 C 6.766780 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708113 10.931166 8.470073 7.353274 7.243700 27 C 6.089554 12.109506 9.480972 8.694654 8.577716 28 C 6.799368 12.318276 9.330438 9.185359 9.085957 29 C 6.343520 11.372449 8.115910 8.444487 8.373998 30 C 5.031518 10.112651 6.916198 7.057578 7.002855 31 C 8.226835 13.630185 10.573413 10.612740 10.506259 32 H 8.350513 5.895314 5.523905 5.657920 6.224625 33 H 5.003929 6.048122 5.638171 2.759275 3.490036 34 H 4.814405 2.562115 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968175 8.861057 7.200733 7.077783 39 H 6.775663 12.967288 10.509125 9.480374 9.347529 40 H 7.177183 11.725280 8.239665 9.071439 9.014643 41 H 4.982831 9.439235 5.971158 6.622274 6.600861 42 H 4.952359 6.243891 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630289 12.992333 17 C 5.261971 4.540398 4.593923 6.680198 13.790674 18 C 5.973851 4.775007 5.096957 6.927518 13.765749 19 C 5.932626 4.297657 4.643829 6.191728 12.975128 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313014 7.792827 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334418 10.550883 9.484361 3.731348 4.842387 27 C 12.654089 11.772828 10.752142 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216899 10.946391 10.140494 4.228176 3.520372 30 C 10.846857 9.624835 8.788616 2.840128 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846719 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747516 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179938 10.610679 9.459449 4.089914 5.640754 39 H 13.449854 12.676776 11.608877 5.838484 3.496053 40 H 12.714386 11.289549 10.589807 4.864372 3.502419 41 H 10.255154 8.880053 8.148463 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798130 12.017118 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339606 5.798334 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656008 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078190 7.636934 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552229 10.035721 8.145398 7.335105 8.309308 27 C 12.818401 11.359410 9.380818 8.594377 9.504696 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122956 10.994111 8.713236 7.960495 8.632864 30 C 10.779404 9.622678 7.370877 6.585090 7.301249 31 C 14.462023 13.213010 11.014149 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776840 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524385 9.870856 8.192029 7.386676 8.451986 39 H 13.684389 12.143343 10.262617 9.484603 10.438849 40 H 12.512085 11.533152 9.161715 8.448411 8.997732 41 H 10.076998 9.081136 6.733432 5.967468 6.559674 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841732 6.714586 24 C 6.613580 7.707739 8.078409 7.443877 6.350732 25 C 7.919943 8.925709 9.174695 8.480110 7.460696 26 C 9.050935 10.091713 10.432521 9.805117 8.779323 27 C 10.277075 11.255675 11.504879 10.834533 9.862493 28 C 10.513569 11.392124 11.470912 10.709931 9.815243 29 C 9.562313 10.378026 10.343715 9.514398 8.658690 30 C 8.234583 9.107476 9.142519 8.330759 7.408472 31 C 11.875217 12.706059 12.722811 11.943091 11.099226 32 H 5.078571 5.339404 5.604987 5.492788 5.188214 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098334 10.206115 10.684434 10.143422 9.078605 39 H 11.160900 12.163127 12.472094 11.843003 10.861079 40 H 9.972183 10.691171 10.516784 9.626188 8.858106 41 H 7.563353 8.369375 8.292376 7.409982 6.523694 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053451 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490058 5.565239 4.981131 3.770229 2.428836 30 C 5.121782 4.177525 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077830 11.421354 33 H 4.681782 5.301903 6.654014 7.250963 8.699100 34 H 3.901882 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251454 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240433 4.874215 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071874 4.665338 3.412386 40 H 6.965965 6.202905 5.925866 4.637704 3.412164 41 H 4.485605 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563105 13.813043 14.034329 13.027056 11.697840 33 H 9.559097 10.911666 11.471527 10.771608 9.400144 34 H 9.041987 10.324274 10.700813 9.861383 8.512470 35 H 11.271539 12.297729 12.209850 11.065964 9.919761 36 H 6.275001 7.346106 7.333726 6.231865 4.931439 37 H 2.894929 4.231813 5.284423 5.315837 4.323179 38 H 1.084477 2.132019 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342166 9.491175 9.599411 8.570643 7.283318 43 H 7.720258 8.969596 9.325621 8.504976 7.178283 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418124 6.260964 7.388652 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527234 5.863935 37 H 6.620013 10.761940 7.267144 7.078665 10.179995 38 H 4.588495 12.564344 9.291085 8.960879 11.552655 39 H 2.677953 14.697662 11.630443 11.140928 13.266500 40 H 2.681273 13.366627 11.397667 10.371540 11.180643 41 H 4.606704 10.950691 8.969342 7.953783 9.056045 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633938 2.223907 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550270 6.340397 4.963044 4.307127 0.000000 41 H 4.117520 4.805171 4.304103 4.962841 2.481652 42 H 2.702925 7.112742 8.518662 10.425855 8.902712 43 H 3.318123 6.060723 7.688025 9.794591 9.031558 41 42 43 41 H 0.000000 42 H 6.540111 0.000000 43 H 6.661156 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282759587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000057 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2029 726. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000185 -0.000000047 -0.000000138 2 9 -0.000000496 0.000000203 0.000000230 3 9 -0.000000304 0.000000149 0.000000084 4 8 -0.000000143 0.000000133 -0.000000144 5 1 -0.000000090 0.000000077 -0.000000059 6 7 -0.000000505 0.000000400 -0.000000373 7 7 -0.000000423 0.000000344 -0.000000224 8 7 -0.000000356 0.000000284 -0.000000217 9 7 0.000000168 -0.000000151 0.000000043 10 7 0.000000768 -0.000000576 0.000000286 11 6 -0.000000440 0.000000397 -0.000000297 12 6 -0.000000211 0.000000330 -0.000000359 13 6 -0.000000182 0.000000219 -0.000000217 14 6 -0.000000128 0.000000061 -0.000000003 15 6 -0.000000287 0.000000221 0.000000028 16 6 -0.000000363 0.000000141 0.000000085 17 6 -0.000000468 0.000000122 0.000000153 18 6 -0.000000513 0.000000183 0.000000248 19 6 -0.000000399 0.000000197 0.000000281 20 6 -0.000000347 0.000000137 0.000000073 21 6 -0.000000061 0.000000018 0.000000014 22 6 0.000000077 0.000000005 -0.000000046 23 6 0.000000291 -0.000000143 -0.000000043 24 6 0.000000290 -0.000000125 -0.000000054 25 6 0.000000407 -0.000000269 0.000000083 26 6 0.000000532 -0.000000323 0.000000023 27 6 0.000000647 -0.000000450 0.000000083 28 6 0.000000590 -0.000000408 0.000000178 29 6 0.000000452 -0.000000339 0.000000165 30 6 0.000000352 -0.000000281 0.000000148 31 6 0.000000676 -0.000000488 0.000000288 32 1 -0.000000602 0.000000478 -0.000000287 33 1 -0.000000213 0.000000293 -0.000000378 34 1 -0.000000290 0.000000155 0.000000031 35 1 -0.000000601 0.000000202 0.000000345 36 1 -0.000000068 0.000000018 0.000000024 37 1 0.000000394 -0.000000187 -0.000000100 38 1 0.000000577 -0.000000316 -0.000000032 39 1 0.000000733 -0.000000458 0.000000079 40 1 0.000000420 -0.000000368 0.000000285 41 1 0.000000247 -0.000000234 0.000000184 42 1 -0.000000210 0.000000211 -0.000000166 43 1 -0.000000109 0.000000186 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000768 RMS 0.000000307 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 0.000000019 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.14D-11 DEPred=-7.44D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.93105635D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45873 0.54127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.38917 0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.289069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177175 5.322857 7.730769 2 9 0 -0.341229 7.440013 1.383431 3 9 0 2.915618 10.185427 4.810312 4 8 0 2.685858 5.923681 5.016327 5 1 0 1.734686 5.741370 4.992849 6 7 0 5.232849 6.059826 1.634853 7 7 0 4.966878 8.136993 2.516459 8 7 0 4.760961 7.180745 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921529 5.954221 2.915365 13 6 0 4.395559 7.545138 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089765 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130204 2.248611 18 6 0 0.408385 9.530900 2.237432 19 6 0 1.238080 10.186551 3.120791 20 6 0 2.025772 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078983 6.425111 12.174341 27 6 0 0.735739 6.900970 13.432916 28 6 0 0.573059 8.281289 13.638890 29 6 0 0.760046 9.173036 12.568962 30 6 0 1.102838 8.687300 11.314410 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470377 7.872765 0.493101 33 1 0 4.800224 5.041089 3.478766 34 1 0 1.170414 6.336589 3.133239 35 1 0 -0.299870 10.041789 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589677 4.602992 9.983522 38 1 0 1.205120 5.356368 12.040295 39 1 0 0.594276 6.212618 14.258583 40 1 0 0.635094 10.238381 12.727924 41 1 0 1.248106 9.369637 10.485583 42 1 0 4.649537 8.594087 4.953662 43 1 0 4.966920 6.935405 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696690 4.043655 4.724254 8 N 5.320803 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400981 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617744 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931183 8.470072 7.353274 7.243706 27 C 6.089553 12.109521 9.480971 8.694655 8.577721 28 C 6.799368 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112636 6.916202 7.057577 7.002848 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350512 5.895314 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032446 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417922 10.968205 8.861053 7.200733 7.077794 39 H 6.775663 12.967313 10.509123 9.480374 9.347537 40 H 7.177183 11.725255 8.239671 9.071439 9.014633 41 H 4.982830 9.439205 5.971164 6.622273 6.600849 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030638 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842387 27 C 12.654082 11.772821 10.752134 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140502 4.228177 3.520372 30 C 10.846863 9.624843 8.788624 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109494 7.846721 14.429964 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179923 10.610663 9.459431 4.089912 5.640755 39 H 13.449843 12.676764 11.608864 5.838483 3.496052 40 H 12.714398 11.289562 10.589820 4.864374 3.502419 41 H 10.255167 8.880068 8.148479 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908836 24 C 9.078189 7.636933 5.700298 4.821926 5.817308 25 C 10.441167 9.063232 7.018713 6.190330 7.090911 26 C 11.552221 10.035713 8.145387 7.335103 8.309313 27 C 12.818394 11.359403 9.380809 8.594376 9.504701 28 C 13.087448 11.803322 9.640252 8.875935 9.654963 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779411 9.622686 7.370887 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572364 5.720983 6.872479 38 H 11.524370 9.870840 8.192009 7.386672 8.451994 39 H 13.684378 12.143331 10.262603 9.484601 10.438856 40 H 12.512097 11.533164 9.161730 8.448414 8.997726 41 H 10.077012 9.081150 6.733452 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514917 4.320933 23 C 6.514688 7.713444 8.313154 7.841734 6.714587 24 C 6.613581 7.707741 8.078411 7.443879 6.350733 25 C 7.919944 8.925711 9.174697 8.480112 7.460698 26 C 9.050945 10.091727 10.432534 9.805127 8.779328 27 C 10.277084 11.255687 11.504892 10.834542 9.862498 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234574 9.107464 9.142508 8.330753 7.408469 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854199 7.743559 38 H 9.098351 10.206139 10.684457 10.143437 9.078612 39 H 11.160914 12.163147 12.472113 11.843017 10.861086 40 H 9.972169 10.691151 10.516765 9.626177 8.858101 41 H 7.563335 8.369351 8.292353 7.409967 6.523687 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654013 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485610 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813037 14.034329 13.027062 11.697847 33 H 9.559088 10.911658 11.471527 10.771614 9.400151 34 H 9.041997 10.324282 10.700812 9.861374 8.512459 35 H 11.271556 12.297745 12.209852 11.065952 9.919748 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342153 9.491165 9.599411 8.570654 7.283329 43 H 7.720242 8.969583 9.325621 8.504989 7.178297 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179997 38 H 4.588495 12.564330 9.291068 8.960898 11.552682 39 H 2.677953 14.697652 11.630431 11.140942 13.266524 40 H 2.681273 13.366638 11.397679 10.371525 11.180620 41 H 4.606705 10.950703 8.969356 7.953764 9.056017 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117527 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518639 10.425838 8.902731 43 H 3.318124 6.060722 7.687995 9.794570 9.031580 41 42 43 41 H 0.000000 42 H 6.540135 0.000000 43 H 6.661183 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282508359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000030 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3429 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2363 1478. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000163 -0.000000039 -0.000000115 2 9 -0.000000512 0.000000186 0.000000208 3 9 -0.000000318 0.000000122 0.000000051 4 8 -0.000000111 0.000000120 -0.000000136 5 1 -0.000000099 0.000000086 -0.000000060 6 7 -0.000000422 0.000000404 -0.000000356 7 7 -0.000000425 0.000000352 -0.000000229 8 7 -0.000000298 0.000000280 -0.000000255 9 7 0.000000164 -0.000000122 0.000000040 10 7 0.000000767 -0.000000568 0.000000304 11 6 -0.000000494 0.000000409 -0.000000295 12 6 -0.000000303 0.000000322 -0.000000348 13 6 -0.000000187 0.000000209 -0.000000204 14 6 -0.000000159 0.000000122 -0.000000074 15 6 -0.000000275 0.000000175 0.000000045 16 6 -0.000000321 0.000000151 0.000000099 17 6 -0.000000461 0.000000158 0.000000178 18 6 -0.000000509 0.000000195 0.000000257 19 6 -0.000000423 0.000000183 0.000000255 20 6 -0.000000326 0.000000150 0.000000126 21 6 -0.000000053 0.000000039 -0.000000014 22 6 0.000000084 -0.000000032 -0.000000037 23 6 0.000000310 -0.000000148 -0.000000073 24 6 0.000000291 -0.000000171 0.000000007 25 6 0.000000394 -0.000000259 0.000000067 26 6 0.000000526 -0.000000325 0.000000038 27 6 0.000000620 -0.000000387 0.000000098 28 6 0.000000586 -0.000000414 0.000000193 29 6 0.000000456 -0.000000370 0.000000230 30 6 0.000000361 -0.000000277 0.000000164 31 6 0.000000703 -0.000000527 0.000000188 32 1 -0.000000600 0.000000474 -0.000000287 33 1 -0.000000213 0.000000291 -0.000000379 34 1 -0.000000297 0.000000159 0.000000023 35 1 -0.000000595 0.000000193 0.000000348 36 1 -0.000000079 0.000000024 0.000000034 37 1 0.000000402 -0.000000178 -0.000000112 38 1 0.000000557 -0.000000309 -0.000000032 39 1 0.000000728 -0.000000453 0.000000064 40 1 0.000000432 -0.000000378 0.000000279 41 1 0.000000259 -0.000000229 0.000000180 42 1 -0.000000222 0.000000198 -0.000000176 43 1 -0.000000101 0.000000185 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000306 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 0.000000007 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= -1.73D-11 DEPred=-7.29D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.43855483D-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= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 -0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 -0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25956 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 0.00000 0.00000 0.00000 0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 0.00000 0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 0.00000 0.00000 -3.08609 D38 1.13048 0.00000 0.00000 0.00000 0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 0.00000 0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 D42 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 0.00000 0.00000 -2.18860 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 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0.00000 -0.00002 -0.00002 0.07000 D82 -3.07187 -0.00000 0.00000 -0.00002 -0.00002 -3.07188 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13515 D94 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.058141D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322857 7.730770 2 9 0 -0.341230 7.440005 1.383433 3 9 0 2.915613 10.185427 4.810311 4 8 0 2.685862 5.923681 5.016328 5 1 0 1.734690 5.741368 4.992849 6 7 0 5.232851 6.059831 1.634853 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176328 15.990334 11 6 0 5.244870 7.411630 1.444662 12 6 0 4.921532 5.954225 2.915365 13 6 0 4.395559 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178644 17 6 0 0.434390 8.130198 2.248612 18 6 0 0.408381 9.530894 2.237433 19 6 0 1.238074 10.186548 3.120791 20 6 0 2.025768 9.511048 4.009956 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078965 6.425110 12.174337 27 6 0 0.735722 6.900969 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760063 9.173037 12.568965 30 6 0 1.102855 8.687301 11.314414 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470376 7.872769 0.493100 33 1 0 4.800228 5.041092 3.478766 34 1 0 1.170416 6.336585 3.133240 35 1 0 -0.299876 10.041781 1.588200 36 1 0 2.529005 8.913009 6.599091 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205088 5.356366 12.040288 39 1 0 0.594245 6.212617 14.258576 40 1 0 0.635124 10.238383 12.727931 41 1 0 1.248135 9.369639 10.485589 42 1 0 4.649535 8.594091 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615452 11.772741 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678998 5.051495 3.068094 3.810145 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617742 6.112432 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396277 6.319814 26 C 4.708112 10.931175 8.470072 7.353274 7.243704 27 C 6.089553 12.109514 9.480971 8.694654 8.577719 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372440 8.115913 8.444486 8.373994 30 C 5.031517 10.112642 6.916200 7.057577 7.002851 31 C 8.226835 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003930 6.048123 5.638170 2.759276 3.490037 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255364 5.120913 38 H 4.417922 10.968192 8.861055 7.200733 7.077789 39 H 6.775663 12.967302 10.509123 9.480374 9.347533 40 H 7.177183 11.725265 8.239668 9.071439 9.014637 41 H 4.982830 9.439217 5.971162 6.622273 6.600854 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905429 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570354 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596370 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775007 5.096956 6.927519 13.765749 19 C 5.932626 4.297656 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634121 5.083217 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792826 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334413 10.550878 9.484356 3.731347 4.842387 27 C 12.654085 11.772824 10.752138 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140498 4.228176 3.520372 30 C 10.846860 9.624839 8.788620 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429962 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729697 38 H 11.179930 10.610669 9.459439 4.089912 5.640755 39 H 13.449848 12.676769 11.608870 5.838483 3.496052 40 H 12.714393 11.289556 10.589815 4.864373 3.502419 41 H 10.255161 8.880062 8.148472 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879310 7.212599 5.659008 4.772694 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090910 26 C 11.552225 10.035717 8.145392 7.335103 8.309311 27 C 12.818397 11.359406 9.380813 8.594377 9.504699 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524376 9.870847 8.192018 7.386674 8.451990 39 H 13.684383 12.143336 10.262609 9.484602 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081145 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613580 7.707740 8.078410 7.443878 6.350733 25 C 7.919943 8.925710 9.174695 8.480111 7.460697 26 C 9.050940 10.091721 10.432528 9.805122 8.779326 27 C 10.277079 11.255682 11.504886 10.834538 9.862495 28 C 10.513568 11.392124 11.470913 10.709932 9.815244 29 C 9.562308 10.378019 10.343709 9.514394 8.658689 30 C 8.234577 9.107469 9.142512 8.330755 7.408470 31 C 11.875216 12.706059 12.722812 11.943092 11.099227 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098343 10.206128 10.684447 10.143430 9.078609 39 H 11.160907 12.163138 12.472105 11.843011 10.861083 40 H 9.972175 10.691159 10.516773 9.626182 8.858103 41 H 7.563342 8.369361 8.292363 7.409973 6.523690 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250963 8.699099 34 H 3.901881 4.645474 6.324647 6.650969 8.023770 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240430 4.874214 2.723820 2.752499 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202906 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034329 13.027059 11.697844 33 H 9.559092 10.911662 11.471527 10.771612 9.400148 34 H 9.041992 10.324278 10.700812 9.861377 8.512463 35 H 11.271549 12.297738 12.209851 11.065957 9.919753 36 H 6.274999 7.346105 7.333727 6.231867 4.931442 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491169 9.599411 8.570650 7.283324 43 H 7.720249 8.969588 9.325621 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869525 0.000000 35 H 13.418124 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078665 10.179996 38 H 4.588495 12.564336 9.291076 8.960889 11.552670 39 H 2.677953 14.697656 11.630437 11.140935 13.266513 40 H 2.681273 13.366633 11.397674 10.371531 11.180630 41 H 4.606704 10.950698 8.969350 7.953772 9.056028 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805169 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518649 10.425845 8.902723 43 H 3.318123 6.060723 7.688008 9.794579 9.031571 41 42 43 41 H 0.000000 42 H 6.540125 0.000000 43 H 6.661172 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282759147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000013 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3018 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1970 1853. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000148 -0.000000037 -0.000000045 2 9 -0.000000523 0.000000180 0.000000199 3 9 -0.000000289 0.000000157 0.000000079 4 8 -0.000000118 0.000000133 -0.000000133 5 1 -0.000000100 0.000000077 -0.000000060 6 7 -0.000000443 0.000000401 -0.000000368 7 7 -0.000000427 0.000000329 -0.000000215 8 7 -0.000000316 0.000000292 -0.000000244 9 7 0.000000141 -0.000000073 0.000000124 10 7 0.000000770 -0.000000576 0.000000288 11 6 -0.000000479 0.000000412 -0.000000297 12 6 -0.000000280 0.000000335 -0.000000342 13 6 -0.000000197 0.000000204 -0.000000211 14 6 -0.000000153 0.000000138 -0.000000112 15 6 -0.000000315 0.000000158 0.000000011 16 6 -0.000000290 0.000000189 0.000000142 17 6 -0.000000429 0.000000147 0.000000204 18 6 -0.000000530 0.000000159 0.000000236 19 6 -0.000000424 0.000000272 0.000000244 20 6 -0.000000340 0.000000034 0.000000126 21 6 -0.000000032 0.000000043 -0.000000058 22 6 0.000000096 -0.000000095 -0.000000090 23 6 0.000000308 -0.000000109 -0.000000091 24 6 0.000000285 -0.000000270 0.000000021 25 6 0.000000400 -0.000000288 0.000000077 26 6 0.000000539 -0.000000310 -0.000000006 27 6 0.000000645 -0.000000471 0.000000059 28 6 0.000000590 -0.000000436 0.000000187 29 6 0.000000459 -0.000000319 0.000000168 30 6 0.000000364 -0.000000312 0.000000135 31 6 0.000000670 -0.000000477 0.000000310 32 1 -0.000000599 0.000000476 -0.000000292 33 1 -0.000000214 0.000000288 -0.000000377 34 1 -0.000000300 0.000000169 0.000000020 35 1 -0.000000597 0.000000200 0.000000345 36 1 -0.000000079 0.000000041 0.000000043 37 1 0.000000407 -0.000000137 -0.000000139 38 1 0.000000563 -0.000000285 -0.000000022 39 1 0.000000731 -0.000000452 0.000000082 40 1 0.000000420 -0.000000353 0.000000289 41 1 0.000000251 -0.000000217 0.000000178 42 1 -0.000000214 0.000000198 -0.000000171 43 1 -0.000000100 0.000000184 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 0.000000019 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 Trust test= 0.00D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.36961420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00000 -0.00000 3.13287 D5 -2.91811 -0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D9 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D11 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D12 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D15 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D16 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D17 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.11848 -0.00000 0.00000 -0.00000 -0.00000 3.11848 D19 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02053 D20 1.79968 0.00000 0.00000 -0.00000 -0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 -0.00000 -0.00000 -0.31516 D22 -2.39012 0.00000 0.00000 -0.00000 -0.00000 -2.39012 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31093 D24 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 D25 0.78246 -0.00000 0.00000 -0.00000 -0.00000 0.78246 D26 0.01041 0.00000 0.00000 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1.01010 D45 0.12421 0.00000 0.00000 0.00000 0.00000 0.12422 D46 -3.01031 0.00000 0.00000 0.00000 0.00000 -3.01031 D47 -1.91767 0.00000 0.00000 0.00000 0.00000 -1.91767 D48 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D49 2.25737 0.00000 0.00000 0.00000 0.00000 2.25737 D50 -0.87715 0.00000 0.00000 0.00000 0.00000 -0.87715 D51 -3.10698 0.00000 0.00000 0.00000 0.00000 -3.10698 D52 -0.03165 0.00000 0.00000 0.00000 0.00000 -0.03165 D53 -0.02076 0.00000 0.00000 0.00000 0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 0.00000 0.00000 3.05457 D55 0.05744 -0.00000 0.00000 -0.00000 -0.00000 0.05744 D56 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D57 -3.02808 -0.00000 0.00000 -0.00000 -0.00000 -3.02808 D58 0.06700 -0.00000 0.00000 -0.00000 -0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 0.00000 0.00000 -3.13531 D60 -0.05614 -0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 0.00000 0.00000 0.00000 0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 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0.00005 0.07005 D82 -3.07188 0.00000 0.00000 0.00004 0.00004 -3.07184 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.180367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177168 5.322857 7.730768 2 9 0 -0.341228 7.440027 1.383429 3 9 0 2.915627 10.185426 4.810314 4 8 0 2.685851 5.923681 5.016326 5 1 0 1.734678 5.741374 4.992847 6 7 0 5.232846 6.059819 1.634854 7 7 0 4.966881 8.136986 2.516461 8 7 0 4.760960 7.180738 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068938 9.176325 15.990335 11 6 0 5.244872 7.411618 1.444664 12 6 0 4.921525 5.954214 2.915366 13 6 0 4.395558 7.545132 4.819535 14 6 0 2.882907 7.327504 5.122017 15 6 0 1.989007 8.115136 4.089764 16 6 0 1.184001 7.418090 3.178642 17 6 0 0.434396 8.130214 2.248609 18 6 0 0.408394 9.530910 2.237431 19 6 0 1.238091 10.186559 3.120791 20 6 0 2.025780 9.511053 4.009957 21 6 0 2.528754 7.836984 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744778 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079014 6.425114 12.174348 27 6 0 0.735770 6.900972 13.432923 28 6 0 0.573059 8.281288 13.638890 29 6 0 0.760016 9.173033 12.568955 30 6 0 1.102807 8.687298 11.314404 31 6 0 0.218822 8.776015 14.936416 32 1 0 5.470381 7.872757 0.493103 33 1 0 4.800216 5.041082 3.478767 34 1 0 1.170409 6.336597 3.133238 35 1 0 -0.299858 10.041803 1.588198 36 1 0 2.529009 8.913009 6.599092 37 1 0 1.589666 4.602992 9.983520 38 1 0 1.205178 5.356373 12.040308 39 1 0 0.594331 6.212622 14.258596 40 1 0 0.635039 10.238376 12.727913 41 1 0 1.248052 9.369633 10.485571 42 1 0 4.649541 8.594080 4.953664 43 1 0 4.966916 6.935396 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720048 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496966 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698569 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043655 4.724254 8 N 5.320802 5.517165 3.773461 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944390 4.638891 5.263152 12 C 5.578369 5.679000 5.051496 3.068094 3.810147 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531000 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887321 2.979354 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112432 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931197 8.470070 7.353274 7.243711 27 C 6.089552 12.109533 9.480970 8.694655 8.577725 28 C 6.799367 12.318277 9.330440 9.185359 9.085955 29 C 6.343519 11.372424 8.115917 8.444486 8.373987 30 C 5.031517 10.112625 6.916204 7.057577 7.002843 31 C 8.226834 13.630187 10.573417 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003928 6.048126 5.638171 2.759277 3.490038 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132359 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259518 7.725529 5.255365 5.120914 38 H 4.417921 10.968229 8.861050 7.200733 7.077804 39 H 6.775662 12.967333 10.509121 9.480375 9.347544 40 H 7.177182 11.725236 8.239675 9.071438 9.014625 41 H 4.982830 9.439183 5.971169 6.622272 6.600839 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907106 3.596371 5.630289 12.992333 17 C 5.261973 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775006 5.096957 6.927521 13.765753 19 C 5.932626 4.297655 4.643828 6.191730 12.975133 20 C 5.276117 3.573328 3.634121 5.083218 12.166731 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334403 10.550868 9.484344 3.731346 4.842388 27 C 12.654077 11.772815 10.752128 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216910 10.946404 10.140507 4.228178 3.520372 30 C 10.846868 9.624849 8.788630 2.840130 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338796 4.246765 3.703479 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924778 7.692352 3.348815 7.729694 38 H 11.179911 10.610650 9.459417 4.089910 5.640755 39 H 13.449834 12.676755 11.608854 5.838482 3.496053 40 H 12.714406 11.289572 10.589831 4.864375 3.502419 41 H 10.255176 8.880080 8.148491 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995448 3.238785 2.082301 4.548016 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578455 2.583334 3.656008 23 C 8.879308 7.212597 5.659006 4.772694 5.908837 24 C 9.078188 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552215 10.035705 8.145378 7.335101 8.309318 27 C 12.818389 11.359396 9.380802 8.594375 9.504705 28 C 13.087448 11.803321 9.640252 8.875935 9.654963 29 C 12.122968 10.994123 8.713251 7.960498 8.632858 30 C 10.779416 9.622691 7.370894 6.585093 7.301242 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872480 38 H 11.524358 9.870826 8.191994 7.386669 8.452000 39 H 13.684369 12.143321 10.262592 9.484599 10.438861 40 H 12.512106 11.533173 9.161742 8.448416 8.997721 41 H 10.077022 9.081161 6.733466 5.967474 6.559658 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514689 7.713446 8.313156 7.841736 6.714588 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174699 8.480114 7.460699 26 C 9.050953 10.091738 10.432546 9.805134 8.779332 27 C 10.277091 11.255698 11.504902 10.834549 9.862501 28 C 10.513570 11.392126 11.470916 10.709936 9.815247 29 C 9.562299 10.378007 10.343698 9.514389 8.658687 30 C 8.234567 9.107455 9.142500 8.330748 7.408468 31 C 11.875217 12.706061 12.722815 11.943096 11.099230 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337886 5.487842 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176025 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743559 38 H 9.098365 10.206158 10.684475 10.143449 9.078617 39 H 11.160925 12.163162 12.472129 11.843027 10.861091 40 H 9.972158 10.691136 10.516752 9.626169 8.858098 41 H 7.563321 8.369332 8.292336 7.409956 6.523682 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428836 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681783 5.301903 6.654012 7.250960 8.699097 34 H 3.901881 4.645474 6.324649 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943360 38 H 6.240426 4.874211 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202907 5.925863 4.637705 3.412164 41 H 4.485613 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563092 13.813032 14.034329 13.027067 11.697852 33 H 9.559081 10.911651 11.471526 10.771619 9.400156 34 H 9.042005 10.324289 10.700812 9.861367 8.512452 35 H 11.271570 12.297757 12.209855 11.065944 9.919739 36 H 6.274997 7.346104 7.333728 6.231871 4.931446 37 H 2.894930 4.231811 5.284418 5.315831 4.323174 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342143 9.491156 9.599411 8.570662 7.283338 43 H 7.720229 8.969572 9.325620 8.504997 7.178306 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274454 3.869528 0.000000 35 H 13.418129 6.260963 7.388655 4.275206 0.000000 36 H 8.652555 6.856887 5.466866 4.527233 5.863934 37 H 6.620009 10.761939 7.267143 7.078667 10.179999 38 H 4.588496 12.564318 9.291055 8.960912 11.552704 39 H 2.677953 14.697643 11.630421 11.140953 13.266544 40 H 2.681273 13.366647 11.397687 10.371513 11.180604 41 H 4.606705 10.950713 8.969366 7.953750 9.055996 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633929 2.223913 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117532 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518621 10.425825 8.902745 43 H 3.318124 6.060720 7.687972 9.794553 9.031595 41 42 43 41 H 0.000000 42 H 6.540153 0.000000 43 H 6.661203 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282273159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2529 1739. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000170 -0.000000052 -0.000000176 2 9 -0.000000465 0.000000222 0.000000258 3 9 -0.000000269 0.000000156 0.000000084 4 8 -0.000000069 0.000000102 -0.000000140 5 1 -0.000000122 0.000000097 -0.000000060 6 7 -0.000000371 0.000000406 -0.000000358 7 7 -0.000000422 0.000000367 -0.000000248 8 7 -0.000000262 0.000000291 -0.000000289 9 7 0.000000190 -0.000000127 -0.000000068 10 7 0.000000777 -0.000000580 0.000000270 11 6 -0.000000531 0.000000427 -0.000000281 12 6 -0.000000359 0.000000301 -0.000000337 13 6 -0.000000191 0.000000176 -0.000000208 14 6 -0.000000156 0.000000135 -0.000000078 15 6 -0.000000216 0.000000035 0.000000113 16 6 -0.000000394 0.000000130 -0.000000009 17 6 -0.000000470 0.000000279 0.000000170 18 6 -0.000000479 0.000000172 0.000000310 19 6 -0.000000554 0.000000075 0.000000118 20 6 -0.000000342 0.000000275 0.000000117 21 6 -0.000000068 0.000000031 0.000000017 22 6 0.000000065 0.000000000 0.000000065 23 6 0.000000321 -0.000000177 -0.000000090 24 6 0.000000301 -0.000000107 -0.000000001 25 6 0.000000386 -0.000000227 0.000000050 26 6 0.000000522 -0.000000338 0.000000069 27 6 0.000000602 -0.000000360 0.000000130 28 6 0.000000594 -0.000000424 0.000000168 29 6 0.000000461 -0.000000380 0.000000246 30 6 0.000000362 -0.000000248 0.000000166 31 6 0.000000690 -0.000000510 0.000000240 32 1 -0.000000599 0.000000470 -0.000000284 33 1 -0.000000215 0.000000279 -0.000000375 34 1 -0.000000296 0.000000154 0.000000027 35 1 -0.000000548 0.000000160 0.000000389 36 1 -0.000000091 0.000000040 0.000000040 37 1 0.000000395 -0.000000237 -0.000000077 38 1 0.000000547 -0.000000339 -0.000000038 39 1 0.000000721 -0.000000458 0.000000067 40 1 0.000000439 -0.000000384 0.000000280 41 1 0.000000268 -0.000000235 0.000000182 42 1 -0.000000224 0.000000216 -0.000000178 43 1 -0.000000100 0.000000185 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000777 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000025 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= 8.64D-12 DEPred=-3.18D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.31255353D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 0.00000 0.00000 0.00000 0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 -0.00000 -0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08216 -0.00000 0.00000 -0.00007 -0.00007 -3.08223 D80 0.05914 -0.00000 0.00000 -0.00007 -0.00007 0.05907 D81 0.07005 -0.00000 0.00000 -0.00008 -0.00008 0.06997 D82 -3.07184 -0.00000 0.00000 -0.00008 -0.00008 -3.07191 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.805550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177187 5.322857 7.730772 2 9 0 -0.341230 7.439990 1.383434 3 9 0 2.915602 10.185428 4.810310 4 8 0 2.685869 5.923681 5.016329 5 1 0 1.734698 5.741365 4.992850 6 7 0 5.232855 6.059838 1.634852 7 7 0 4.966874 8.137004 2.516457 8 7 0 4.760963 7.180756 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068935 9.176330 15.990334 11 6 0 5.244869 7.411638 1.444661 12 6 0 4.921537 5.954232 2.915365 13 6 0 4.395560 7.545148 4.819532 14 6 0 2.882911 7.327506 5.122018 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418072 3.178645 17 6 0 0.434387 8.130187 2.248612 18 6 0 0.408371 9.530882 2.237433 19 6 0 1.238062 10.186540 3.120790 20 6 0 2.025760 9.511045 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744793 5.481119 9.373389 24 6 0 1.628075 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078933 6.425108 12.174330 27 6 0 0.735690 6.900968 13.432904 28 6 0 0.573060 8.281291 13.638889 29 6 0 0.760096 9.173040 12.568972 30 6 0 1.102886 8.687303 11.314421 31 6 0 0.218823 8.776019 14.936415 32 1 0 5.470373 7.872777 0.493098 33 1 0 4.800236 5.041100 3.478767 34 1 0 1.170422 6.336578 3.133241 35 1 0 -0.299888 10.041766 1.588201 36 1 0 2.529001 8.913010 6.599091 37 1 0 1.589694 4.602991 9.983525 38 1 0 1.205027 5.356361 12.040275 39 1 0 0.594187 6.212613 14.258563 40 1 0 0.635182 10.238388 12.727944 41 1 0 1.248191 9.369643 10.485602 42 1 0 4.649532 8.594099 4.953659 43 1 0 4.966925 6.935419 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747909 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615450 11.772742 11.661763 11 C 7.299922 5.586506 4.944390 4.638891 5.263151 12 C 5.578371 5.678997 5.051495 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379899 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108282 6.396277 6.319814 26 C 4.708113 10.931161 8.470074 7.353274 7.243699 27 C 6.089554 12.109502 9.480972 8.694654 8.577715 28 C 6.799368 12.318275 9.330437 9.185359 9.085957 29 C 6.343520 11.372452 8.115909 8.444487 8.374000 30 C 5.031518 10.112654 6.916197 7.057578 7.002856 31 C 8.226835 13.630185 10.573413 10.612740 10.506259 32 H 8.350514 5.895314 5.523905 5.657920 6.224625 33 H 5.003930 6.048121 5.638171 2.759275 3.490035 34 H 4.814405 2.562115 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417922 10.968167 8.861058 7.200733 7.077780 39 H 6.775663 12.967282 10.509125 9.480374 9.347527 40 H 7.177183 11.725285 8.239663 9.071439 9.014645 41 H 4.982831 9.439242 5.971156 6.622274 6.600864 42 H 4.952360 6.243891 2.357836 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261971 4.540399 4.593924 6.680197 13.790673 18 C 5.973851 4.775008 5.096957 6.927518 13.765748 19 C 5.932626 4.297657 4.643829 6.191727 12.975127 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792827 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334420 10.550885 9.484364 3.731348 4.842387 27 C 12.654091 11.772830 10.752144 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216898 10.946389 10.140492 4.228175 3.520372 30 C 10.846855 9.624833 8.788614 2.840127 4.845253 31 C 14.472378 13.311938 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332068 4.818019 4.218406 2.561478 9.747515 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179942 10.610683 9.459453 4.089914 5.640754 39 H 13.449857 12.676779 11.608880 5.838484 3.496053 40 H 12.714384 11.289546 10.589804 4.864371 3.502419 41 H 10.255151 8.880049 8.148459 2.473922 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017118 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859537 2.409750 18 C 5.339607 5.798334 5.148597 4.393068 2.816716 19 C 5.154027 5.614501 4.453366 3.858046 2.406985 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212600 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700300 4.821927 5.817307 25 C 10.441169 9.063233 7.018714 6.190330 7.090910 26 C 11.552231 10.035724 8.145400 7.335105 8.309307 27 C 12.818403 11.359412 9.380820 8.594378 9.504695 28 C 13.087448 11.803322 9.640252 8.875935 9.654961 29 C 12.122955 10.994110 8.713234 7.960495 8.632865 30 C 10.779402 9.622677 7.370875 6.585089 7.301250 31 C 14.462023 13.213010 11.014149 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776840 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687924 37 H 9.703659 7.930063 6.572366 5.720983 6.872478 38 H 11.524388 9.870860 8.192034 7.386677 8.451983 39 H 13.684392 12.143346 10.262620 9.484603 10.438847 40 H 12.512082 11.533149 9.161711 8.448410 8.997733 41 H 10.076995 9.081133 6.733428 5.967468 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713441 8.313151 7.841732 6.714586 24 C 6.613579 7.707738 8.078408 7.443877 6.350732 25 C 7.919942 8.925708 9.174693 8.480109 7.460696 26 C 9.050932 10.091709 10.432517 9.805114 8.779322 27 C 10.277072 11.255672 11.504876 10.834531 9.862491 28 C 10.513568 11.392123 11.470911 10.709930 9.815243 29 C 9.562315 10.378028 10.343717 9.514398 8.658691 30 C 8.234585 9.107478 9.142521 8.330760 7.408472 31 C 11.875216 12.706058 12.722810 11.943091 11.099225 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402569 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375341 8.579319 9.256434 8.854196 7.743557 38 H 9.098329 10.206109 10.684428 10.143418 9.078603 39 H 11.160896 12.163122 12.472089 11.843000 10.861077 40 H 9.972186 10.691175 10.516788 9.626191 8.858106 41 H 7.563358 8.369381 8.292382 7.409985 6.523696 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826483 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235304 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775661 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901882 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071874 4.665338 3.412386 40 H 6.965965 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782057 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136950 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563107 13.813045 14.034329 13.027054 11.697838 33 H 9.559100 10.911668 11.471528 10.771606 9.400142 34 H 9.041985 10.324271 10.700812 9.861385 8.512472 35 H 11.271535 12.297725 12.209849 11.065966 9.919764 36 H 6.275001 7.346106 7.333726 6.231864 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323179 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342169 9.491177 9.599411 8.570641 7.283315 43 H 7.720262 8.969599 9.325621 8.504974 7.178280 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418123 6.260965 7.388652 4.275206 0.000000 36 H 8.652553 6.856887 5.466866 4.527235 5.863935 37 H 6.620014 10.761940 7.267145 7.078665 10.179994 38 H 4.588495 12.564347 9.291089 8.960875 11.552647 39 H 2.677953 14.697665 11.630447 11.140924 13.266494 40 H 2.681273 13.366624 11.397665 10.371544 11.180648 41 H 4.606704 10.950687 8.969339 7.953788 9.056051 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348841 4.675240 2.455014 0.000000 40 H 6.550268 6.340397 4.963044 4.307127 0.000000 41 H 4.117518 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518667 10.425859 8.902707 43 H 3.318123 6.060724 7.688032 9.794596 9.031553 41 42 43 41 H 0.000000 42 H 6.540105 0.000000 43 H 6.661150 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282769965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000061 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3239 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3227 1000. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000000060 -0.000000136 2 9 -0.000000509 0.000000196 0.000000220 3 9 -0.000000343 0.000000115 0.000000043 4 8 -0.000000145 0.000000130 -0.000000147 5 1 -0.000000091 0.000000077 -0.000000058 6 7 -0.000000520 0.000000416 -0.000000352 7 7 -0.000000420 0.000000363 -0.000000234 8 7 -0.000000367 0.000000265 -0.000000193 9 7 0.000000150 -0.000000161 0.000000108 10 7 0.000000761 -0.000000568 0.000000309 11 6 -0.000000432 0.000000371 -0.000000306 12 6 -0.000000194 0.000000323 -0.000000388 13 6 -0.000000180 0.000000232 -0.000000211 14 6 -0.000000129 0.000000047 -0.000000026 15 6 -0.000000322 0.000000309 -0.000000010 16 6 -0.000000348 0.000000156 0.000000103 17 6 -0.000000456 0.000000058 0.000000167 18 6 -0.000000508 0.000000207 0.000000239 19 6 -0.000000326 0.000000168 0.000000360 20 6 -0.000000342 0.000000137 0.000000085 21 6 -0.000000047 0.000000036 -0.000000016 22 6 0.000000081 -0.000000006 -0.000000062 23 6 0.000000282 -0.000000114 -0.000000015 24 6 0.000000287 -0.000000142 -0.000000041 25 6 0.000000409 -0.000000283 0.000000087 26 6 0.000000536 -0.000000302 0.000000005 27 6 0.000000656 -0.000000462 0.000000065 28 6 0.000000590 -0.000000410 0.000000176 29 6 0.000000452 -0.000000338 0.000000153 30 6 0.000000351 -0.000000307 0.000000152 31 6 0.000000683 -0.000000496 0.000000266 32 1 -0.000000603 0.000000480 -0.000000285 33 1 -0.000000213 0.000000301 -0.000000378 34 1 -0.000000290 0.000000157 0.000000029 35 1 -0.000000626 0.000000216 0.000000325 36 1 -0.000000066 0.000000024 0.000000023 37 1 0.000000396 -0.000000172 -0.000000114 38 1 0.000000578 -0.000000305 -0.000000027 39 1 0.000000735 -0.000000457 0.000000080 40 1 0.000000416 -0.000000364 0.000000286 41 1 0.000000243 -0.000000231 0.000000186 42 1 -0.000000210 0.000000213 -0.000000165 43 1 -0.000000106 0.000000182 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000761 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 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= -5.46D-12 DEPred=-8.81D-12 R= 6.20D-01 Trust test= 6.20D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.16340893D-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: 0.42096 0.57904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 -0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 -0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 -0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 0.00000 2.62800 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 -0.00000 -0.00000 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-0.00447 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 -0.00000 0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.098809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322857 7.730769 2 9 0 -0.341229 7.440011 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180745 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068937 9.176327 15.990335 11 6 0 5.244870 7.411626 1.444663 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115133 4.089765 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130203 2.248611 18 6 0 0.408385 9.530899 2.237432 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025772 9.511050 4.009956 21 6 0 2.528755 7.836984 6.469165 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481120 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078980 6.425111 12.174340 27 6 0 0.735736 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760049 9.173036 12.568962 30 6 0 1.102841 8.687300 11.314411 31 6 0 0.218822 8.776016 14.936416 32 1 0 5.470377 7.872766 0.493100 33 1 0 4.800225 5.041089 3.478767 34 1 0 1.170414 6.336589 3.133240 35 1 0 -0.299871 10.041788 1.588200 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589678 4.602992 9.983522 38 1 0 1.205114 5.356368 12.040294 39 1 0 0.594270 6.212618 14.258582 40 1 0 0.635099 10.238381 12.727926 41 1 0 1.248111 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935406 5.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747911 5.698568 4.235571 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517165 3.773461 2.878881 3.682338 9 N 2.616332 7.704302 4.779053 4.227428 4.251601 10 N 9.386942 14.712259 11.615453 11.772742 11.661762 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678999 5.051496 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109520 9.480971 8.694655 8.577721 28 C 6.799367 12.318276 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112637 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573416 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255364 5.120913 38 H 4.417921 10.968202 8.861053 7.200733 7.077794 39 H 6.775662 12.967311 10.509123 9.480374 9.347536 40 H 7.177183 11.725256 8.239670 9.071439 9.014634 41 H 4.982830 9.439207 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123730 16 C 4.541070 3.907105 3.596371 5.630289 12.992333 17 C 5.261972 4.540398 4.593924 6.680198 13.790674 18 C 5.973852 4.775007 5.096957 6.927519 13.765750 19 C 5.932626 4.297656 4.643828 6.191729 12.975130 20 C 5.276116 3.573328 3.634121 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508020 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334410 10.550875 9.484352 3.731347 4.842388 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845253 31 C 14.472378 13.311939 12.439168 6.480879 1.163528 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692353 3.348816 7.729696 38 H 11.179924 10.610664 9.459432 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496053 40 H 12.714397 11.289561 10.589819 4.864373 3.502419 41 H 10.255166 8.880067 8.148478 2.473925 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659007 4.772694 5.908835 24 C 9.078189 7.636933 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035713 8.145388 7.335103 8.309313 27 C 12.818395 11.359403 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994117 8.713244 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462024 13.213010 11.014150 10.272194 11.010003 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386672 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081150 6.733450 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707741 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779328 27 C 10.277083 11.255686 11.504891 10.834541 9.862497 28 C 10.513569 11.392125 11.470914 10.709933 9.815245 29 C 9.562306 10.378016 10.343706 9.514393 8.658689 30 C 8.234574 9.107465 9.142509 8.330753 7.408470 31 C 11.875217 12.706059 12.722813 11.943094 11.099228 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098350 10.206137 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843016 10.861085 40 H 9.972170 10.691152 10.516767 9.626178 8.858102 41 H 7.563336 8.369352 8.292355 7.409968 6.523688 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053449 4.756051 3.029811 2.517071 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982972 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943361 38 H 6.240429 4.874213 2.723821 2.752498 2.168449 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136948 5.939011 7.130775 43 H 2.765979 3.475562 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563098 13.813038 14.034329 13.027062 11.697846 33 H 9.559089 10.911659 11.471527 10.771614 9.400150 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297743 12.209852 11.065953 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894929 4.231812 5.284420 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570653 7.283329 43 H 7.720243 8.969584 9.325621 8.504988 7.178296 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090133 5.274453 3.869526 0.000000 35 H 13.418126 6.260963 7.388654 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267144 7.078666 10.179996 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697652 11.630432 11.140940 13.266522 40 H 2.681273 13.366637 11.397678 10.371526 11.180622 41 H 4.606705 10.950702 8.969355 7.953766 9.056019 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425839 8.902730 43 H 3.318123 6.060722 7.687998 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661181 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282447668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000035 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000045 -0.000000124 2 9 -0.000000504 0.000000193 0.000000219 3 9 -0.000000244 0.000000179 0.000000110 4 8 -0.000000108 0.000000154 -0.000000133 5 1 -0.000000110 0.000000072 -0.000000059 6 7 -0.000000417 0.000000404 -0.000000387 7 7 -0.000000429 0.000000313 -0.000000217 8 7 -0.000000296 0.000000310 -0.000000264 9 7 0.000000164 -0.000000062 0.000000029 10 7 0.000000771 -0.000000573 0.000000291 11 6 -0.000000494 0.000000424 -0.000000286 12 6 -0.000000305 0.000000337 -0.000000322 13 6 -0.000000213 0.000000201 -0.000000211 14 6 -0.000000143 0.000000161 -0.000000122 15 6 -0.000000306 0.000000095 0.000000025 16 6 -0.000000298 0.000000187 0.000000121 17 6 -0.000000417 0.000000263 0.000000211 18 6 -0.000000484 0.000000214 0.000000299 19 6 -0.000000509 0.000000065 0.000000152 20 6 -0.000000411 0.000000105 0.000000074 21 6 -0.000000035 0.000000032 -0.000000073 22 6 0.000000081 -0.000000048 -0.000000039 23 6 0.000000310 -0.000000182 -0.000000062 24 6 0.000000285 -0.000000206 0.000000036 25 6 0.000000391 -0.000000265 0.000000079 26 6 0.000000522 -0.000000334 0.000000046 27 6 0.000000618 -0.000000397 0.000000095 28 6 0.000000585 -0.000000423 0.000000201 29 6 0.000000458 -0.000000355 0.000000236 30 6 0.000000368 -0.000000270 0.000000149 31 6 0.000000693 -0.000000511 0.000000225 32 1 -0.000000599 0.000000471 -0.000000288 33 1 -0.000000213 0.000000281 -0.000000375 34 1 -0.000000297 0.000000174 0.000000025 35 1 -0.000000561 0.000000165 0.000000382 36 1 -0.000000081 0.000000039 0.000000044 37 1 0.000000399 -0.000000188 -0.000000105 38 1 0.000000553 -0.000000314 -0.000000034 39 1 0.000000723 -0.000000457 0.000000067 40 1 0.000000434 -0.000000364 0.000000282 41 1 0.000000265 -0.000000218 0.000000169 42 1 -0.000000218 0.000000191 -0.000000174 43 1 -0.000000094 0.000000182 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000018 Search for a local minimum. Step number 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.14D-11 DEPred=-1.10D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.50349910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68079 0.31921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 -0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 -0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 -0.00000 0.00000 -0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 -0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 -0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 -0.00000 0.00000 0.00000 2.65567 R43 2.70819 -0.00000 -0.00000 0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 -0.00000 -0.00000 -0.00000 1.78863 A4 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-0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.868966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322856 7.730770 2 9 0 -0.341230 7.440005 1.383434 3 9 0 2.915613 10.185427 4.810311 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992850 6 7 0 5.232851 6.059831 1.634852 7 7 0 4.966876 8.136997 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411630 1.444662 12 6 0 4.921533 5.954225 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178645 17 6 0 0.434390 8.130198 2.248612 18 6 0 0.408380 9.530893 2.237434 19 6 0 1.238073 10.186547 3.120792 20 6 0 2.025768 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078964 6.425110 12.174337 27 6 0 0.735721 6.900970 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760064 9.173037 12.568965 30 6 0 1.102856 8.687301 11.314414 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872770 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170416 6.336585 3.133241 35 1 0 -0.299877 10.041781 1.588202 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589682 4.602991 9.983523 38 1 0 1.205086 5.356366 12.040288 39 1 0 0.594242 6.212617 14.258575 40 1 0 0.635126 10.238384 12.727931 41 1 0 1.248137 9.369639 10.485589 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578372 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708112 10.931173 8.470072 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694655 8.577719 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373994 30 C 5.031517 10.112641 6.916200 7.057577 7.002851 31 C 8.226835 13.630183 10.573415 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048124 5.638171 2.759276 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850183 36 H 3.780698 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968190 8.861055 7.200733 7.077789 39 H 6.775663 12.967300 10.509123 9.480374 9.347533 40 H 7.177183 11.725264 8.239668 9.071439 9.014637 41 H 4.982830 9.439217 5.971161 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992332 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297656 4.643828 6.191728 12.975128 20 C 5.276116 3.573328 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842388 27 C 12.654086 11.772825 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216903 10.946395 10.140499 4.228176 3.520372 30 C 10.846861 9.624839 8.788621 2.840128 4.845253 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225165 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747517 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179931 10.610670 9.459440 4.089912 5.640755 39 H 13.449849 12.676770 11.608870 5.838483 3.496053 40 H 12.714393 11.289556 10.589815 4.864373 3.502419 41 H 10.255161 8.880061 8.148472 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929847 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035717 8.145392 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122960 10.994116 8.713241 7.960496 8.632862 30 C 10.779408 9.622683 7.370883 6.585091 7.301246 31 C 14.462024 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572366 5.720983 6.872479 38 H 11.524377 9.870848 8.192019 7.386674 8.451990 39 H 13.684384 12.143337 10.262610 9.484602 10.438852 40 H 12.512092 11.533159 9.161724 8.448413 8.997728 41 H 10.077006 9.081145 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174694 8.480110 7.460696 26 C 9.050939 10.091719 10.432527 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562308 10.378018 10.343708 9.514393 8.658689 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875216 12.706057 12.722810 11.943092 11.099226 32 H 5.078572 5.339404 5.604986 5.492787 5.188213 33 H 4.337885 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743558 38 H 9.098342 10.206127 10.684445 10.143429 9.078608 39 H 11.160906 12.163136 12.472103 11.843010 10.861082 40 H 9.972174 10.691158 10.516772 9.626181 8.858103 41 H 7.563342 8.369360 8.292362 7.409972 6.523690 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808249 29 C 6.490059 5.565239 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251454 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130776 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563101 13.813040 14.034329 13.027059 11.697843 33 H 9.559093 10.911663 11.471528 10.771612 9.400148 34 H 9.041992 10.324277 10.700811 9.861376 8.512463 35 H 11.271547 12.297736 12.209849 11.065955 9.919752 36 H 6.275000 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491170 9.599412 8.570650 7.283324 43 H 7.720250 8.969590 9.325622 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418123 6.260964 7.388654 4.275206 0.000000 36 H 8.652554 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078665 10.179994 38 H 4.588495 12.564337 9.291077 8.960888 11.552668 39 H 2.677953 14.697657 11.630438 11.140934 13.266511 40 H 2.681273 13.366633 11.397674 10.371531 11.180629 41 H 4.606705 10.950697 8.969350 7.953772 9.056028 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348840 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518650 10.425846 8.902722 43 H 3.318123 6.060724 7.688010 9.794581 9.031571 41 42 43 41 H 0.000000 42 H 6.540124 0.000000 43 H 6.661172 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282554635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1937 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2849 1252. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000169 -0.000000033 -0.000000149 2 9 -0.000000522 0.000000177 0.000000197 3 9 -0.000000320 0.000000121 0.000000053 4 8 -0.000000123 0.000000122 -0.000000136 5 1 -0.000000087 0.000000087 -0.000000060 6 7 -0.000000422 0.000000407 -0.000000357 7 7 -0.000000428 0.000000347 -0.000000222 8 7 -0.000000294 0.000000283 -0.000000272 9 7 0.000000176 -0.000000106 -0.000000000 10 7 0.000000763 -0.000000565 0.000000314 11 6 -0.000000493 0.000000409 -0.000000295 12 6 -0.000000308 0.000000321 -0.000000335 13 6 -0.000000186 0.000000209 -0.000000193 14 6 -0.000000173 0.000000128 -0.000000055 15 6 -0.000000287 0.000000193 0.000000027 16 6 -0.000000311 0.000000151 0.000000113 17 6 -0.000000446 0.000000162 0.000000193 18 6 -0.000000509 0.000000214 0.000000256 19 6 -0.000000413 0.000000155 0.000000267 20 6 -0.000000326 0.000000141 0.000000118 21 6 -0.000000053 0.000000037 0.000000002 22 6 0.000000093 -0.000000019 -0.000000051 23 6 0.000000311 -0.000000170 -0.000000076 24 6 0.000000290 -0.000000148 0.000000014 25 6 0.000000392 -0.000000243 0.000000072 26 6 0.000000523 -0.000000329 0.000000074 27 6 0.000000616 -0.000000322 0.000000120 28 6 0.000000581 -0.000000406 0.000000213 29 6 0.000000441 -0.000000408 0.000000275 30 6 0.000000350 -0.000000251 0.000000180 31 6 0.000000729 -0.000000563 0.000000095 32 1 -0.000000599 0.000000474 -0.000000287 33 1 -0.000000214 0.000000293 -0.000000382 34 1 -0.000000300 0.000000164 0.000000019 35 1 -0.000000595 0.000000190 0.000000345 36 1 -0.000000079 0.000000005 0.000000036 37 1 0.000000395 -0.000000205 -0.000000093 38 1 0.000000570 -0.000000322 -0.000000036 39 1 0.000000741 -0.000000451 0.000000053 40 1 0.000000425 -0.000000394 0.000000268 41 1 0.000000250 -0.000000233 0.000000175 42 1 -0.000000223 0.000000188 -0.000000178 43 1 -0.000000104 0.000000189 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000018 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.09D-12 DEPred=-1.87D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.75955662D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-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 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 -0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 -0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 -0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13286 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 -0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 0.00000 0.00000 -0.00000 -0.00000 1.25955 D8 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0.00005 0.07006 D82 -3.07189 0.00000 0.00000 0.00005 0.00005 -3.07183 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00794 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.423133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322856 7.730767 2 9 0 -0.341228 7.440031 1.383429 3 9 0 2.915630 10.185426 4.810315 4 8 0 2.685849 5.923681 5.016325 5 1 0 1.734676 5.741375 4.992847 6 7 0 5.232844 6.059817 1.634854 7 7 0 4.966882 8.136984 2.516461 8 7 0 4.760960 7.180736 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068938 9.176324 15.990335 11 6 0 5.244872 7.411617 1.444665 12 6 0 4.921523 5.954212 2.915366 13 6 0 4.395558 7.545130 4.819535 14 6 0 2.882906 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418092 3.178642 17 6 0 0.434397 8.130217 2.248609 18 6 0 0.408397 9.530913 2.237431 19 6 0 1.238094 10.186560 3.120791 20 6 0 2.025782 9.511054 4.009957 21 6 0 2.528754 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079022 6.425114 12.174350 27 6 0 0.735778 6.900973 13.432925 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760008 9.173032 12.568953 30 6 0 1.102800 8.687297 11.314402 31 6 0 0.218821 8.776014 14.936416 32 1 0 5.470382 7.872756 0.493103 33 1 0 4.800213 5.041080 3.478766 34 1 0 1.170408 6.336598 3.133237 35 1 0 -0.299855 10.041806 1.588198 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589663 4.602992 9.983520 38 1 0 1.205193 5.356374 12.040311 39 1 0 0.594346 6.212623 14.258599 40 1 0 0.635025 10.238374 12.727909 41 1 0 1.248038 9.369632 10.485567 42 1 0 4.649541 8.594078 4.953664 43 1 0 4.966915 6.935393 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149367 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747911 5.698568 4.235572 4.859496 7 N 6.549108 5.472251 3.696689 4.043655 4.724255 8 N 5.320802 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704304 4.779053 4.227428 4.251601 10 N 9.386941 14.712260 11.615455 11.772741 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263153 12 C 5.578369 5.679000 5.051495 3.068094 3.810147 13 C 4.281944 5.852778 3.026786 2.364515 3.219295 14 C 3.364856 4.938091 2.875056 1.421520 1.962376 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108643 2.355758 3.649524 2.804620 2.531001 17 C 6.400983 1.351476 4.116156 4.195008 3.863695 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718126 4.214786 2.887322 2.979353 23 C 1.705932 8.486941 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112433 4.933777 4.880473 25 C 4.013218 9.846908 7.108284 6.396277 6.319814 26 C 4.708112 10.931201 8.470070 7.353274 7.243712 27 C 6.089552 12.109537 9.480970 8.694655 8.577726 28 C 6.799367 12.318278 9.330441 9.185359 9.085955 29 C 6.343519 11.372422 8.115918 8.444486 8.373986 30 C 5.031517 10.112622 6.916205 7.057577 7.002841 31 C 8.226834 13.630187 10.573417 10.612739 10.506257 32 H 8.350512 5.895315 5.523904 5.657920 6.224626 33 H 5.003928 6.048125 5.638171 2.759277 3.490039 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259519 7.725529 5.255365 5.120914 38 H 4.417921 10.968236 8.861049 7.200733 7.077806 39 H 6.775662 12.967338 10.509120 9.480375 9.347545 40 H 7.177182 11.725231 8.239677 9.071438 9.014623 41 H 4.982830 9.439177 5.971170 6.622272 6.600837 42 H 4.952356 6.243892 2.357835 3.315273 4.078711 43 H 3.905425 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984400 6.056370 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586125 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685405 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907106 3.596371 5.630290 12.992334 17 C 5.261972 4.540398 4.593924 6.680200 13.790675 18 C 5.973851 4.775006 5.096956 6.927521 13.765753 19 C 5.932625 4.297654 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780673 5.884902 4.870826 1.342919 8.929898 23 C 8.508019 8.028262 6.846628 2.313014 7.792825 24 C 8.913046 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381711 8.394089 2.446095 5.404887 26 C 11.334402 10.550866 9.484342 3.731346 4.842387 27 C 12.654076 11.772814 10.752126 4.874925 3.516411 28 C 13.066959 11.959721 11.055562 5.079744 2.596641 29 C 12.216911 10.946405 10.140509 4.228178 3.520371 30 C 10.846869 9.624850 8.788632 2.840131 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020028 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338796 4.246765 3.703479 5.833054 13.225165 35 H 6.816830 5.677018 6.109494 7.846723 14.429967 36 H 6.332068 4.818019 4.218406 2.561478 9.747518 37 H 9.224713 8.924778 7.692352 3.348816 7.729693 38 H 11.179909 10.610647 9.459414 4.089909 5.640755 39 H 13.449832 12.676753 11.608851 5.838482 3.496052 40 H 12.714408 11.289575 10.589833 4.864375 3.502419 41 H 10.255179 8.880083 8.148494 2.473928 5.663414 42 H 4.216304 2.499920 2.054591 4.798128 12.017120 43 H 3.995449 3.238785 2.082301 4.548016 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339605 5.798335 5.148597 4.393068 2.816716 19 C 5.154025 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547352 3.578454 2.583334 3.656009 23 C 8.879308 7.212597 5.659005 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441166 9.063231 7.018711 6.190330 7.090912 26 C 11.552214 10.035704 8.145376 7.335101 8.309319 27 C 12.818388 11.359395 9.380800 8.594375 9.504706 28 C 13.087448 11.803321 9.640252 8.875935 9.654964 29 C 12.122970 10.994124 8.713253 7.960499 8.632858 30 C 10.779417 9.622692 7.370896 6.585093 7.301241 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138607 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572363 5.720983 6.872481 38 H 11.524355 9.870823 8.191990 7.386669 8.452002 39 H 13.684367 12.143319 10.262589 9.484599 10.438863 40 H 12.512109 11.533175 9.161745 8.448417 8.997720 41 H 10.077025 9.081164 6.733470 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145324 5.514918 4.320933 23 C 6.514690 7.713446 8.313157 7.841737 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174700 8.480115 7.460699 26 C 9.050955 10.091742 10.432549 9.805136 8.779333 27 C 10.277093 11.255700 11.504905 10.834551 9.862502 28 C 10.513570 11.392127 11.470917 10.709936 9.815247 29 C 9.562298 10.378005 10.343697 9.514388 8.658687 30 C 8.234565 9.107453 9.142498 8.330747 7.408467 31 C 11.875218 12.706061 12.722816 11.943097 11.099230 32 H 5.078572 5.339404 5.604985 5.492786 5.188213 33 H 4.337885 5.487842 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375345 8.579324 9.256440 8.854201 7.743560 38 H 9.098369 10.206163 10.684480 10.143452 9.078619 39 H 11.160928 12.163167 12.472133 11.843030 10.861093 40 H 9.972155 10.691133 10.516748 9.626167 8.858098 41 H 7.563317 8.369328 8.292331 7.409953 6.523681 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121787 4.177527 3.802532 2.488607 1.405620 31 C 8.826772 7.775661 6.643205 5.717480 4.241360 32 H 6.660914 7.866386 9.922675 10.077827 11.421352 33 H 4.681783 5.301903 6.654012 7.250961 8.699097 34 H 3.901881 4.645474 6.324650 6.650971 8.023772 35 H 6.056906 7.134463 9.251461 8.982975 10.017461 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874211 2.723822 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908308 6.136946 5.939008 7.130773 43 H 2.765979 3.475561 5.226286 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417903 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729380 32 H 12.563090 13.813031 14.034329 13.027068 11.697853 33 H 9.559079 10.911650 11.471526 10.771620 9.400157 34 H 9.042008 10.324291 10.700812 9.861365 8.512450 35 H 11.271574 12.297761 12.209856 11.065942 9.919737 36 H 6.274996 7.346103 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342141 9.491154 9.599411 8.570664 7.283340 43 H 7.720226 8.969569 9.325620 8.505000 7.178309 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274454 3.869527 0.000000 35 H 13.418129 6.260962 7.388654 4.275206 0.000000 36 H 8.652555 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267143 7.078667 10.180000 38 H 4.588496 12.564316 9.291052 8.960916 11.552710 39 H 2.677953 14.697641 11.630419 11.140956 13.266549 40 H 2.681273 13.366649 11.397689 10.371510 11.180600 41 H 4.606704 10.950715 8.969369 7.953746 9.055991 42 H 10.923356 4.592460 3.849912 4.529298 6.157825 43 H 10.701585 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675241 2.455015 0.000000 40 H 6.550281 6.340390 4.963044 4.307127 0.000000 41 H 4.117534 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112739 8.518616 10.425822 8.902749 43 H 3.318124 6.060720 7.687967 9.794549 9.031600 41 42 43 41 H 0.000000 42 H 6.540157 0.000000 43 H 6.661208 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102936 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282311575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000043 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2316 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000153 -0.000000040 -0.000000117 2 9 -0.000000484 0.000000208 0.000000235 3 9 -0.000000276 0.000000146 0.000000070 4 8 -0.000000085 0.000000108 -0.000000131 5 1 -0.000000108 0.000000093 -0.000000059 6 7 -0.000000358 0.000000390 -0.000000367 7 7 -0.000000422 0.000000338 -0.000000222 8 7 -0.000000257 0.000000290 -0.000000308 9 7 0.000000162 -0.000000101 0.000000028 10 7 0.000000774 -0.000000577 0.000000280 11 6 -0.000000541 0.000000445 -0.000000286 12 6 -0.000000371 0.000000326 -0.000000307 13 6 -0.000000187 0.000000177 -0.000000204 14 6 -0.000000168 0.000000166 -0.000000120 15 6 -0.000000264 0.000000056 0.000000067 16 6 -0.000000346 0.000000183 0.000000036 17 6 -0.000000439 0.000000212 0.000000215 18 6 -0.000000506 0.000000140 0.000000268 19 6 -0.000000495 0.000000175 0.000000175 20 6 -0.000000342 0.000000176 0.000000146 21 6 -0.000000048 0.000000050 -0.000000038 22 6 0.000000080 -0.000000062 -0.000000000 23 6 0.000000320 -0.000000155 -0.000000093 24 6 0.000000290 -0.000000181 0.000000046 25 6 0.000000390 -0.000000259 0.000000047 26 6 0.000000531 -0.000000339 0.000000037 27 6 0.000000618 -0.000000433 0.000000088 28 6 0.000000593 -0.000000436 0.000000177 29 6 0.000000468 -0.000000335 0.000000202 30 6 0.000000371 -0.000000274 0.000000140 31 6 0.000000673 -0.000000482 0.000000304 32 1 -0.000000597 0.000000470 -0.000000293 33 1 -0.000000214 0.000000284 -0.000000380 34 1 -0.000000300 0.000000170 0.000000023 35 1 -0.000000574 0.000000179 0.000000367 36 1 -0.000000090 0.000000041 0.000000044 37 1 0.000000407 -0.000000187 -0.000000111 38 1 0.000000540 -0.000000306 -0.000000034 39 1 0.000000718 -0.000000458 0.000000071 40 1 0.000000438 -0.000000364 0.000000285 41 1 0.000000270 -0.000000225 0.000000179 42 1 -0.000000225 0.000000204 -0.000000179 43 1 -0.000000099 0.000000187 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000307 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 0.000000018 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= 1.23D-11 DEPred=-4.42D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.05232312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 -0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 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2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 -0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12422 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02807 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05699 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08215 -0.00000 0.00000 -0.00008 -0.00008 -3.08223 D80 0.05915 -0.00000 0.00000 -0.00008 -0.00008 0.05906 D81 0.07006 -0.00000 0.00000 -0.00009 -0.00009 0.06997 D82 -3.07183 -0.00000 0.00000 -0.00009 -0.00009 -3.07192 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.148912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322857 7.730772 2 9 0 -0.341230 7.439988 1.383434 3 9 0 2.915601 10.185428 4.810310 4 8 0 2.685870 5.923681 5.016330 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232856 6.059839 1.634853 7 7 0 4.966873 8.137005 2.516456 8 7 0 4.760963 7.180757 3.466585 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068935 9.176331 15.990334 11 6 0 5.244869 7.411639 1.444661 12 6 0 4.921537 5.954233 2.915365 13 6 0 4.395560 7.545149 4.819532 14 6 0 2.882911 7.327506 5.122018 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178645 17 6 0 0.434387 8.130185 2.248612 18 6 0 0.408370 9.530881 2.237433 19 6 0 1.238061 10.186540 3.120790 20 6 0 2.025759 9.511045 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078929 6.425107 12.174329 27 6 0 0.735686 6.900967 13.432903 28 6 0 0.573060 8.281291 13.638889 29 6 0 0.760100 9.173041 12.568973 30 6 0 1.102890 8.687304 11.314422 31 6 0 0.218824 8.776019 14.936415 32 1 0 5.470373 7.872778 0.493098 33 1 0 4.800237 5.041101 3.478767 34 1 0 1.170422 6.336577 3.133241 35 1 0 -0.299890 10.041765 1.588200 36 1 0 2.529000 8.913010 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205020 5.356360 12.040274 39 1 0 0.594180 6.212613 14.258561 40 1 0 0.635189 10.238389 12.727945 41 1 0 1.248198 9.369643 10.485604 42 1 0 4.649531 8.594100 4.953659 43 1 0 4.966925 6.935421 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601907 0.968771 0.000000 6 N 6.858606 5.747909 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517163 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615450 11.772742 11.661763 11 C 7.299922 5.586506 4.944390 4.638891 5.263151 12 C 5.578371 5.678996 5.051495 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116156 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108282 6.396277 6.319814 26 C 4.708113 10.931160 8.470074 7.353274 7.243698 27 C 6.089554 12.109500 9.480972 8.694654 8.577715 28 C 6.799368 12.318275 9.330437 9.185359 9.085957 29 C 6.343520 11.372453 8.115909 8.444487 8.374000 30 C 5.031518 10.112656 6.916196 7.057578 7.002857 31 C 8.226835 13.630185 10.573413 10.612740 10.506259 32 H 8.350514 5.895314 5.523905 5.657920 6.224625 33 H 5.003930 6.048121 5.638170 2.759275 3.490035 34 H 4.814405 2.562115 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417923 10.968164 8.861059 7.200733 7.077779 39 H 6.775663 12.967280 10.509125 9.480374 9.347526 40 H 7.177183 11.725288 8.239662 9.071439 9.014646 41 H 4.982831 9.439245 5.971155 6.622274 6.600865 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541068 3.907105 3.596370 5.630288 12.992333 17 C 5.261971 4.540398 4.593923 6.680197 13.790673 18 C 5.973851 4.775007 5.096957 6.927518 13.765748 19 C 5.932626 4.297657 4.643829 6.191727 12.975127 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792828 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334420 10.550886 9.484365 3.731348 4.842387 27 C 12.654092 11.772831 10.752145 4.874927 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216897 10.946388 10.140491 4.228175 3.520372 30 C 10.846854 9.624832 8.788613 2.840127 4.845253 31 C 14.472378 13.311938 12.439167 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338792 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332068 4.818019 4.218406 2.561478 9.747515 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179943 10.610684 9.459455 4.089915 5.640754 39 H 13.449858 12.676780 11.608881 5.838484 3.496053 40 H 12.714383 11.289544 10.589802 4.864371 3.502419 41 H 10.255150 8.880048 8.148457 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415583 4.022599 3.608706 2.582865 1.401446 17 C 4.929846 5.031286 4.758444 3.859536 2.409750 18 C 5.339607 5.798334 5.148597 4.393068 2.816716 19 C 5.154027 5.614500 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212600 5.659010 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063233 7.018714 6.190330 7.090910 26 C 11.552232 10.035724 8.145401 7.335105 8.309306 27 C 12.818403 11.359413 9.380821 8.594378 9.504694 28 C 13.087448 11.803322 9.640252 8.875935 9.654961 29 C 12.122954 10.994109 8.713233 7.960495 8.632865 30 C 10.779401 9.622676 7.370874 6.585089 7.301250 31 C 14.462023 13.213010 11.014149 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776840 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919232 2.195637 2.687924 37 H 9.703659 7.930063 6.572366 5.720983 6.872478 38 H 11.524390 9.870862 8.192036 7.386677 8.451983 39 H 13.684393 12.143347 10.262622 9.484604 10.438846 40 H 12.512081 11.533148 9.161710 8.448410 8.997734 41 H 10.076994 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713441 8.313151 7.841732 6.714586 24 C 6.613579 7.707738 8.078408 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480109 7.460696 26 C 9.050931 10.091708 10.432516 9.805114 8.779321 27 C 10.277072 11.255671 11.504875 10.834530 9.862491 28 C 10.513568 11.392123 11.470911 10.709930 9.815243 29 C 9.562316 10.378029 10.343718 9.514399 8.658691 30 C 8.234586 9.107480 9.142522 8.330761 7.408473 31 C 11.875216 12.706058 12.722810 11.943090 11.099225 32 H 5.078572 5.339404 5.604987 5.492788 5.188215 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854196 7.743557 38 H 9.098328 10.206107 10.684426 10.143417 9.078602 39 H 11.160895 12.163120 12.472087 11.842999 10.861077 40 H 9.972188 10.691177 10.516790 9.626192 8.858107 41 H 7.563359 8.369383 8.292384 7.409986 6.523696 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901882 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251453 8.982968 10.017453 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130776 43 H 2.765979 3.475564 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563108 13.813046 14.034329 13.027053 11.697838 33 H 9.559100 10.911668 11.471527 10.771606 9.400141 34 H 9.041984 10.324271 10.700812 9.861386 8.512473 35 H 11.271533 12.297724 12.209849 11.065967 9.919765 36 H 6.275001 7.346106 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491178 9.599411 8.570640 7.283314 43 H 7.720263 8.969600 9.325621 8.504972 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418123 6.260965 7.388652 4.275206 0.000000 36 H 8.652552 6.856887 5.466865 4.527235 5.863935 37 H 6.620014 10.761941 7.267145 7.078665 10.179994 38 H 4.588495 12.564349 9.291091 8.960873 11.552645 39 H 2.677953 14.697666 11.630448 11.140923 13.266492 40 H 2.681273 13.366623 11.397663 10.371545 11.180651 41 H 4.606704 10.950686 8.969338 7.953790 9.056054 42 H 10.923355 4.592460 3.849912 4.529296 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805173 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518669 10.425860 8.902705 43 H 3.318123 6.060724 7.688035 9.794598 9.031551 41 42 43 41 H 0.000000 42 H 6.540103 0.000000 43 H 6.661147 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282927392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000070 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1799 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1800. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000196 -0.000000037 -0.000000167 2 9 -0.000000494 0.000000209 0.000000238 3 9 -0.000000315 0.000000145 0.000000077 4 8 -0.000000159 0.000000133 -0.000000147 5 1 -0.000000080 0.000000077 -0.000000059 6 7 -0.000000526 0.000000387 -0.000000386 7 7 -0.000000429 0.000000318 -0.000000211 8 7 -0.000000369 0.000000292 -0.000000225 9 7 0.000000178 -0.000000126 0.000000002 10 7 0.000000767 -0.000000576 0.000000288 11 6 -0.000000424 0.000000419 -0.000000295 12 6 -0.000000193 0.000000344 -0.000000332 13 6 -0.000000173 0.000000221 -0.000000225 14 6 -0.000000124 0.000000056 0.000000030 15 6 -0.000000314 0.000000250 -0.000000000 16 6 -0.000000365 0.000000152 0.000000090 17 6 -0.000000455 0.000000108 0.000000156 18 6 -0.000000513 0.000000182 0.000000250 19 6 -0.000000385 0.000000177 0.000000294 20 6 -0.000000343 0.000000129 0.000000070 21 6 -0.000000062 0.000000016 0.000000019 22 6 0.000000087 0.000000011 -0.000000077 23 6 0.000000291 -0.000000167 -0.000000048 24 6 0.000000285 -0.000000114 -0.000000034 25 6 0.000000407 -0.000000255 0.000000094 26 6 0.000000519 -0.000000318 0.000000073 27 6 0.000000639 -0.000000354 0.000000102 28 6 0.000000589 -0.000000405 0.000000184 29 6 0.000000436 -0.000000402 0.000000232 30 6 0.000000339 -0.000000250 0.000000181 31 6 0.000000706 -0.000000530 0.000000178 32 1 -0.000000602 0.000000477 -0.000000292 33 1 -0.000000212 0.000000292 -0.000000381 34 1 -0.000000289 0.000000160 0.000000031 35 1 -0.000000602 0.000000204 0.000000345 36 1 -0.000000066 0.000000006 0.000000024 37 1 0.000000386 -0.000000216 -0.000000078 38 1 0.000000585 -0.000000335 -0.000000039 39 1 0.000000739 -0.000000455 0.000000064 40 1 0.000000422 -0.000000384 0.000000274 41 1 0.000000246 -0.000000234 0.000000175 42 1 -0.000000208 0.000000205 -0.000000164 43 1 -0.000000115 0.000000188 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000767 RMS 0.000000308 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 0.000000024 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= -4.41D-11 DEPred=-1.15D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.14866551D-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: 0.44916 0.55084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 -0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 -0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 0.00000 -0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 -0.00000 0.00000 -0.00000 2.57979 R8 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 -0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 -0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 -0.00000 0.00000 2.55916 R12 2.73636 -0.00000 -0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R14 2.54870 -0.00000 -0.00000 0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 -0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 -0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 -0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 -0.00000 0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.205160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177176 5.322856 7.730769 2 9 0 -0.341229 7.440012 1.383432 3 9 0 2.915617 10.185427 4.810312 4 8 0 2.685859 5.923681 5.016327 5 1 0 1.734687 5.741370 4.992849 6 7 0 5.232849 6.059827 1.634853 7 7 0 4.966878 8.136994 2.516459 8 7 0 4.760961 7.180745 3.466587 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068938 9.176327 15.990334 11 6 0 5.244870 7.411627 1.444663 12 6 0 4.921530 5.954222 2.915365 13 6 0 4.395559 7.545139 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989005 8.115132 4.089765 16 6 0 1.184002 7.418083 3.178643 17 6 0 0.434392 8.130203 2.248611 18 6 0 0.408385 9.530899 2.237433 19 6 0 1.238079 10.186551 3.120791 20 6 0 2.025772 9.511050 4.009957 21 6 0 2.528755 7.836984 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744784 5.481119 9.373387 24 6 0 1.628073 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078980 6.425111 12.174340 27 6 0 0.735736 6.900970 13.432915 28 6 0 0.573059 8.281289 13.638889 29 6 0 0.760049 9.173036 12.568962 30 6 0 1.102840 8.687300 11.314411 31 6 0 0.218822 8.776017 14.936416 32 1 0 5.470377 7.872766 0.493100 33 1 0 4.800225 5.041089 3.478766 34 1 0 1.170414 6.336589 3.133240 35 1 0 -0.299871 10.041788 1.588200 36 1 0 2.529007 8.913009 6.599092 37 1 0 1.589678 4.602991 9.983522 38 1 0 1.205115 5.356368 12.040294 39 1 0 0.594270 6.212618 14.258582 40 1 0 0.635099 10.238381 12.727925 41 1 0 1.248111 9.369637 10.485584 42 1 0 4.649537 8.594088 4.953662 43 1 0 4.966920 6.935405 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858605 5.747910 5.698568 4.235572 4.859495 7 N 6.549110 5.472251 3.696689 4.043655 4.724254 8 N 5.320804 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704302 4.779052 4.227428 4.251601 10 N 9.386942 14.712258 11.615453 11.772741 11.661761 11 C 7.299921 5.586507 4.944389 4.638891 5.263152 12 C 5.578370 5.678998 5.051495 3.068094 3.810146 13 C 4.281945 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108642 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486937 6.657553 4.479448 4.388274 24 C 2.575773 8.617743 6.112432 4.933777 4.880473 25 C 4.013219 9.846905 7.108283 6.396277 6.319814 26 C 4.708112 10.931181 8.470072 7.353274 7.243706 27 C 6.089553 12.109519 9.480971 8.694655 8.577721 28 C 6.799368 12.318275 9.330439 9.185359 9.085956 29 C 6.343520 11.372435 8.115914 8.444486 8.373992 30 C 5.031517 10.112636 6.916201 7.057577 7.002848 31 C 8.226834 13.630185 10.573415 10.612740 10.506258 32 H 8.350513 5.895314 5.523904 5.657920 6.224626 33 H 5.003929 6.048124 5.638171 2.759276 3.490037 34 H 4.814406 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132787 2.228956 3.386123 3.642836 37 H 2.436853 9.259516 7.725529 5.255365 5.120913 38 H 4.417922 10.968203 8.861053 7.200733 7.077794 39 H 6.775663 12.967311 10.509123 9.480374 9.347536 40 H 7.177183 11.725256 8.239670 9.071439 9.014633 41 H 4.982830 9.439207 5.971164 6.622273 6.600850 42 H 4.952358 6.243892 2.357835 3.315273 4.078711 43 H 3.905428 6.751016 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586125 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433240 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123730 16 C 4.541070 3.907105 3.596370 5.630289 12.992332 17 C 5.261971 4.540398 4.593924 6.680198 13.790673 18 C 5.973851 4.775006 5.096956 6.927519 13.765750 19 C 5.932626 4.297655 4.643828 6.191728 12.975129 20 C 5.276116 3.573328 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846630 2.313014 7.792826 24 C 8.913048 8.074825 7.030639 1.348712 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334411 10.550875 9.484353 3.731347 4.842387 27 C 12.654083 11.772822 10.752135 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216905 10.946398 10.140501 4.228177 3.520372 30 C 10.846863 9.624842 8.788623 2.840129 4.845252 31 C 14.472378 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338794 4.246765 3.703478 5.833054 13.225165 35 H 6.816830 5.677019 6.109494 7.846720 14.429963 36 H 6.332068 4.818019 4.218406 2.561478 9.747517 37 H 9.224714 8.924779 7.692354 3.348816 7.729696 38 H 11.179925 10.610664 9.459433 4.089912 5.640755 39 H 13.449844 12.676765 11.608865 5.838483 3.496052 40 H 12.714397 11.289561 10.589819 4.864373 3.502419 41 H 10.255166 8.880067 8.148478 2.473925 5.663414 42 H 4.216304 2.499920 2.054591 4.798129 12.017119 43 H 3.995449 3.238785 2.082301 4.548018 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212599 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063232 7.018713 6.190330 7.090911 26 C 11.552222 10.035714 8.145388 7.335103 8.309313 27 C 12.818395 11.359404 9.380810 8.594376 9.504700 28 C 13.087448 11.803322 9.640252 8.875935 9.654962 29 C 12.122963 10.994118 8.713245 7.960497 8.632861 30 C 10.779410 9.622685 7.370886 6.585091 7.301245 31 C 14.462023 13.213010 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406474 4.210227 34 H 4.539624 3.776842 3.834806 2.805314 2.179048 35 H 6.138607 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703658 7.930063 6.572365 5.720983 6.872479 38 H 11.524371 9.870841 8.192011 7.386673 8.451993 39 H 13.684379 12.143332 10.262604 9.484601 10.438855 40 H 12.512096 11.533163 9.161729 8.448414 8.997726 41 H 10.077011 9.081150 6.733450 5.967472 6.559665 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017150 22 C 4.543450 5.721699 6.145322 5.514916 4.320933 23 C 6.514688 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919943 8.925710 9.174696 8.480112 7.460697 26 C 9.050944 10.091726 10.432533 9.805126 8.779327 27 C 10.277083 11.255686 11.504890 10.834541 9.862497 28 C 10.513568 11.392124 11.470914 10.709933 9.815245 29 C 9.562305 10.378015 10.343705 9.514392 8.658688 30 C 8.234574 9.107464 9.142509 8.330753 7.408469 31 C 11.875216 12.706059 12.722812 11.943093 11.099227 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402152 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375343 8.579321 9.256437 8.854198 7.743558 38 H 9.098350 10.206137 10.684455 10.143436 9.078611 39 H 11.160912 12.163145 12.472112 11.843015 10.861085 40 H 9.972169 10.691152 10.516766 9.626178 8.858101 41 H 7.563336 8.369352 8.292354 7.409967 6.523688 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014053 4.417456 3.789760 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490060 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922676 10.077829 11.421353 33 H 4.681783 5.301903 6.654014 7.250962 8.699099 34 H 3.901881 4.645474 6.324648 6.650969 8.023770 35 H 6.056906 7.134462 9.251457 8.982971 10.017457 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240429 4.874213 2.723821 2.752498 2.168450 39 H 8.188761 6.904825 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925864 4.637704 3.412164 41 H 4.485609 3.782059 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130775 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563098 13.813038 14.034329 13.027061 11.697846 33 H 9.559089 10.911659 11.471527 10.771614 9.400151 34 H 9.041996 10.324281 10.700812 9.861374 8.512460 35 H 11.271555 12.297743 12.209851 11.065952 9.919749 36 H 6.274999 7.346105 7.333727 6.231868 4.931443 37 H 2.894930 4.231812 5.284421 5.315834 4.323176 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342154 9.491165 9.599411 8.570654 7.283329 43 H 7.720243 8.969584 9.325621 8.504988 7.178296 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418125 6.260963 7.388653 4.275206 0.000000 36 H 8.652554 6.856887 5.466866 4.527234 5.863934 37 H 6.620011 10.761940 7.267145 7.078666 10.179996 38 H 4.588495 12.564331 9.291070 8.960896 11.552680 39 H 2.677953 14.697652 11.630433 11.140940 13.266522 40 H 2.681273 13.366637 11.397678 10.371525 11.180621 41 H 4.606704 10.950702 8.969355 7.953765 9.056018 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633933 2.223910 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550275 6.340393 4.963044 4.307127 0.000000 41 H 4.117526 4.805168 4.304103 4.962841 2.481652 42 H 2.702925 7.112741 8.518641 10.425839 8.902730 43 H 3.318123 6.060722 7.687998 9.794572 9.031578 41 42 43 41 H 0.000000 42 H 6.540133 0.000000 43 H 6.661181 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282733913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 904 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3248. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 946 576. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000159 -0.000000053 -0.000000098 2 9 -0.000000528 0.000000172 0.000000191 3 9 -0.000000284 0.000000151 0.000000079 4 8 -0.000000099 0.000000132 -0.000000134 5 1 -0.000000113 0.000000077 -0.000000059 6 7 -0.000000424 0.000000426 -0.000000352 7 7 -0.000000425 0.000000358 -0.000000241 8 7 -0.000000299 0.000000291 -0.000000239 9 7 0.000000158 -0.000000101 0.000000062 10 7 0.000000770 -0.000000571 0.000000296 11 6 -0.000000492 0.000000385 -0.000000296 12 6 -0.000000294 0.000000311 -0.000000374 13 6 -0.000000216 0.000000207 -0.000000196 14 6 -0.000000156 0.000000157 -0.000000118 15 6 -0.000000282 0.000000142 0.000000041 16 6 -0.000000285 0.000000158 0.000000143 17 6 -0.000000444 0.000000217 0.000000189 18 6 -0.000000499 0.000000226 0.000000275 19 6 -0.000000462 0.000000143 0.000000208 20 6 -0.000000364 0.000000105 0.000000102 21 6 -0.000000039 0.000000036 -0.000000052 22 6 0.000000077 -0.000000046 -0.000000021 23 6 0.000000308 -0.000000136 -0.000000061 24 6 0.000000292 -0.000000211 0.000000004 25 6 0.000000394 -0.000000268 0.000000068 26 6 0.000000531 -0.000000325 0.000000007 27 6 0.000000623 -0.000000435 0.000000084 28 6 0.000000585 -0.000000417 0.000000197 29 6 0.000000466 -0.000000339 0.000000199 30 6 0.000000373 -0.000000296 0.000000141 31 6 0.000000684 -0.000000500 0.000000257 32 1 -0.000000601 0.000000473 -0.000000280 33 1 -0.000000214 0.000000287 -0.000000374 34 1 -0.000000300 0.000000160 0.000000019 35 1 -0.000000579 0.000000178 0.000000363 36 1 -0.000000081 0.000000036 0.000000042 37 1 0.000000405 -0.000000164 -0.000000124 38 1 0.000000551 -0.000000301 -0.000000029 39 1 0.000000721 -0.000000458 0.000000077 40 1 0.000000433 -0.000000362 0.000000287 41 1 0.000000262 -0.000000224 0.000000182 42 1 -0.000000217 0.000000198 -0.000000175 43 1 -0.000000092 0.000000179 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000306 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 0.000000013 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= 4.00D-11 DEPred=-1.21D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.45345277D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69344 0.30656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 -0.00000 0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 -0.00000 0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 -0.00000 0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 -0.00000 0.00000 -0.00000 2.50143 R11 2.55916 0.00000 -0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 0.00000 2.73636 R13 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 -0.00000 0.00000 0.00000 2.04051 R18 2.94396 -0.00000 -0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 -0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 -0.00000 0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 -0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 -0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R32 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 0.00000 2.65624 R38 2.62411 0.00000 -0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 -0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A3 1.78863 0.00000 0.00000 -0.00000 0.00000 1.78863 A4 1.78401 -0.00000 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0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.810063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177180 5.322856 7.730770 2 9 0 -0.341230 7.440004 1.383434 3 9 0 2.915613 10.185427 4.810312 4 8 0 2.685863 5.923681 5.016328 5 1 0 1.734691 5.741368 4.992850 6 7 0 5.232851 6.059831 1.634852 7 7 0 4.966876 8.136998 2.516458 8 7 0 4.760962 7.180749 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068937 9.176329 15.990334 11 6 0 5.244869 7.411631 1.444662 12 6 0 4.921533 5.954225 2.915365 13 6 0 4.395560 7.545142 4.819533 14 6 0 2.882910 7.327505 5.122017 15 6 0 1.989004 8.115131 4.089765 16 6 0 1.184002 7.418079 3.178645 17 6 0 0.434390 8.130197 2.248612 18 6 0 0.408380 9.530893 2.237434 19 6 0 1.238073 10.186547 3.120791 20 6 0 2.025768 9.511048 4.009957 21 6 0 2.528756 7.836984 6.469166 22 6 0 2.184886 7.111529 7.599865 23 6 0 1.744787 5.481119 9.373388 24 6 0 1.628074 6.824101 9.750510 25 6 0 1.265933 7.308142 11.097400 26 6 0 1.078964 6.425110 12.174337 27 6 0 0.735720 6.900970 13.432911 28 6 0 0.573059 8.281290 13.638889 29 6 0 0.760065 9.173038 12.568965 30 6 0 1.102856 8.687301 11.314414 31 6 0 0.218822 8.776018 14.936415 32 1 0 5.470375 7.872770 0.493099 33 1 0 4.800230 5.041093 3.478766 34 1 0 1.170416 6.336585 3.133241 35 1 0 -0.299877 10.041781 1.588201 36 1 0 2.529006 8.913009 6.599092 37 1 0 1.589683 4.602991 9.983523 38 1 0 1.205085 5.356366 12.040288 39 1 0 0.594242 6.212617 14.258575 40 1 0 0.635127 10.238384 12.727931 41 1 0 1.248138 9.369639 10.485590 42 1 0 4.649536 8.594091 4.953661 43 1 0 4.966922 6.935410 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747911 5.698568 4.235572 4.859495 7 N 6.549111 5.472251 3.696689 4.043655 4.724254 8 N 5.320805 5.517164 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386942 14.712257 11.615452 11.772742 11.661762 11 C 7.299922 5.586507 4.944389 4.638891 5.263152 12 C 5.578371 5.678999 5.051495 3.068094 3.810146 13 C 4.281946 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592290 3.634559 2.379898 2.479230 2.552447 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400979 1.351476 4.116156 4.195008 3.863693 18 C 7.142337 2.379716 3.651621 5.091283 4.869489 19 C 6.766780 3.613324 2.380886 4.884791 4.848799 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901145 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887322 2.979354 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708113 10.931173 8.470072 7.353274 7.243703 27 C 6.089553 12.109512 9.480971 8.694655 8.577719 28 C 6.799368 12.318274 9.330438 9.185359 9.085956 29 C 6.343520 11.372439 8.115912 8.444486 8.373994 30 C 5.031517 10.112641 6.916200 7.057577 7.002851 31 C 8.226835 13.630183 10.573414 10.612740 10.506258 32 H 8.350513 5.895315 5.523904 5.657920 6.224626 33 H 5.003931 6.048124 5.638171 2.759277 3.490038 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780697 6.132788 2.228956 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417922 10.968190 8.861055 7.200733 7.077789 39 H 6.775663 12.967300 10.509123 9.480374 9.347533 40 H 7.177183 11.725264 8.239668 9.071439 9.014637 41 H 4.982830 9.439217 5.971161 6.622273 6.600854 42 H 4.952359 6.243892 2.357835 3.315273 4.078711 43 H 3.905430 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617342 14.421684 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685407 12.139987 14 C 4.391986 3.433239 2.507802 3.796565 11.412793 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541070 3.907105 3.596371 5.630288 12.992331 17 C 5.261972 4.540398 4.593924 6.680197 13.790672 18 C 5.973851 4.775006 5.096957 6.927518 13.765748 19 C 5.932626 4.297655 4.643828 6.191727 12.975128 20 C 5.276116 3.573327 3.634121 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028265 6.846631 2.313014 7.792826 24 C 8.913049 8.074826 7.030640 1.348712 6.881004 25 C 10.336079 9.381713 8.394092 2.446095 5.404887 26 C 11.334414 10.550879 9.484357 3.731347 4.842387 27 C 12.654086 11.772824 10.752139 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079744 2.596641 29 C 12.216903 10.946394 10.140498 4.228176 3.520372 30 C 10.846860 9.624839 8.788620 2.840129 4.845252 31 C 14.472379 13.311939 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509013 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338795 4.246765 3.703478 5.833053 13.225164 35 H 6.816831 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818019 4.218406 2.561478 9.747516 37 H 9.224715 8.924780 7.692354 3.348816 7.729697 38 H 11.179931 10.610670 9.459440 4.089913 5.640755 39 H 13.449849 12.676770 11.608870 5.838483 3.496052 40 H 12.714393 11.289556 10.589814 4.864373 3.502419 41 H 10.255161 8.880061 8.148471 2.473924 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017119 43 H 3.995449 3.238785 2.082301 4.548019 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827329 2.578557 1.576378 0.000000 16 C 4.415584 4.022601 3.608707 2.582865 1.401446 17 C 4.929846 5.031288 4.758444 3.859537 2.409750 18 C 5.339606 5.798335 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620704 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659009 4.772695 5.908835 24 C 9.078189 7.636935 5.700300 4.821927 5.817307 25 C 10.441168 9.063233 7.018714 6.190330 7.090910 26 C 11.552226 10.035718 8.145392 7.335104 8.309310 27 C 12.818398 11.359407 9.380814 8.594377 9.504698 28 C 13.087448 11.803323 9.640253 8.875935 9.654961 29 C 12.122960 10.994115 8.713241 7.960496 8.632862 30 C 10.779407 9.622683 7.370882 6.585091 7.301246 31 C 14.462023 13.213011 11.014150 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539624 3.776843 3.834806 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524377 9.870848 8.192019 7.386674 8.451990 39 H 13.684384 12.143337 10.262610 9.484602 10.438852 40 H 12.512091 11.533159 9.161723 8.448412 8.997728 41 H 10.077005 9.081144 6.733443 5.967470 6.559668 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713442 8.313152 7.841733 6.714586 24 C 6.613579 7.707739 8.078409 7.443878 6.350732 25 C 7.919942 8.925709 9.174695 8.480110 7.460696 26 C 9.050939 10.091719 10.432527 9.805121 8.779325 27 C 10.277078 11.255680 11.504884 10.834537 9.862495 28 C 10.513567 11.392123 11.470912 10.709931 9.815244 29 C 9.562308 10.378018 10.343708 9.514394 8.658689 30 C 8.234577 9.107468 9.142512 8.330755 7.408470 31 C 11.875215 12.706057 12.722810 11.943091 11.099226 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337884 5.487841 6.402153 6.268397 5.287750 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967784 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854197 7.743558 38 H 9.098342 10.206127 10.684445 10.143429 9.078608 39 H 11.160906 12.163136 12.472103 11.843009 10.861082 40 H 9.972174 10.691158 10.516772 9.626181 8.858103 41 H 7.563342 8.369360 8.292362 7.409972 6.523690 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053450 4.756051 3.029811 2.517072 1.405168 27 C 7.251541 6.014054 4.417456 3.789760 2.429306 28 C 7.444937 6.358942 5.235304 4.284384 2.808248 29 C 6.490059 5.565240 4.981130 3.770229 2.428836 30 C 5.121783 4.177526 3.802534 2.488607 1.405620 31 C 8.826771 7.775661 6.643207 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421354 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251455 8.982970 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943362 38 H 6.240431 4.874214 2.723820 2.752499 2.168450 39 H 8.188762 6.904825 5.071873 4.665337 3.412386 40 H 6.965967 6.202905 5.925865 4.637704 3.412164 41 H 4.485608 3.782058 4.074830 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939012 7.130775 43 H 2.765979 3.475563 5.226292 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563101 13.813040 14.034329 13.027059 11.697843 33 H 9.559094 10.911663 11.471528 10.771612 9.400149 34 H 9.041991 10.324277 10.700811 9.861376 8.512463 35 H 11.271547 12.297736 12.209849 11.065955 9.919753 36 H 6.274999 7.346105 7.333727 6.231867 4.931441 37 H 2.894929 4.231812 5.284421 5.315835 4.323177 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342159 9.491169 9.599411 8.570649 7.283324 43 H 7.720250 8.969590 9.325622 8.504984 7.178291 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090132 5.274453 3.869526 0.000000 35 H 13.418123 6.260963 7.388654 4.275206 0.000000 36 H 8.652553 6.856886 5.466866 4.527234 5.863934 37 H 6.620012 10.761941 7.267146 7.078665 10.179995 38 H 4.588495 12.564337 9.291078 8.960888 11.552668 39 H 2.677953 14.697657 11.630438 11.140934 13.266511 40 H 2.681273 13.366632 11.397674 10.371531 11.180629 41 H 4.606704 10.950697 8.969350 7.953772 9.056028 42 H 10.923356 4.592460 3.849912 4.529297 6.157825 43 H 10.701587 5.142284 2.792779 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633935 2.223909 0.000000 39 H 8.348839 4.675240 2.455014 0.000000 40 H 6.550273 6.340395 4.963044 4.307127 0.000000 41 H 4.117524 4.805170 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518650 10.425846 8.902722 43 H 3.318123 6.060723 7.688010 9.794581 9.031571 41 42 43 41 H 0.000000 42 H 6.540124 0.000000 43 H 6.661171 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282826087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3033 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2543 1391. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 4 cycles NFock= 4 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 0.000000153 -0.000000046 -0.000000086 2 9 -0.000000489 0.000000205 0.000000237 3 9 -0.000000303 0.000000139 0.000000065 4 8 -0.000000092 0.000000105 -0.000000139 5 1 -0.000000112 0.000000096 -0.000000060 6 7 -0.000000421 0.000000402 -0.000000354 7 7 -0.000000424 0.000000365 -0.000000232 8 7 -0.000000301 0.000000277 -0.000000257 9 7 0.000000150 -0.000000138 0.000000096 10 7 0.000000773 -0.000000579 0.000000276 11 6 -0.000000495 0.000000409 -0.000000297 12 6 -0.000000307 0.000000314 -0.000000347 13 6 -0.000000171 0.000000201 -0.000000219 14 6 -0.000000149 0.000000067 -0.000000094 15 6 -0.000000245 0.000000144 0.000000080 16 6 -0.000000382 0.000000124 0.000000027 17 6 -0.000000474 0.000000160 0.000000162 18 6 -0.000000515 0.000000161 0.000000253 19 6 -0.000000445 0.000000207 0.000000234 20 6 -0.000000310 0.000000212 0.000000131 21 6 -0.000000051 0.000000041 0.000000001 22 6 0.000000077 -0.000000067 0.000000001 23 6 0.000000308 -0.000000102 -0.000000080 24 6 0.000000299 -0.000000194 -0.000000025 25 6 0.000000400 -0.000000273 0.000000053 26 6 0.000000541 -0.000000316 -0.000000003 27 6 0.000000640 -0.000000471 0.000000075 28 6 0.000000597 -0.000000434 0.000000153 29 6 0.000000463 -0.000000323 0.000000157 30 6 0.000000363 -0.000000309 0.000000144 31 6 0.000000660 -0.000000465 0.000000349 32 1 -0.000000599 0.000000477 -0.000000291 33 1 -0.000000215 0.000000287 -0.000000377 34 1 -0.000000295 0.000000152 0.000000027 35 1 -0.000000589 0.000000193 0.000000350 36 1 -0.000000083 0.000000065 0.000000034 37 1 0.000000405 -0.000000154 -0.000000132 38 1 0.000000564 -0.000000295 -0.000000021 39 1 0.000000733 -0.000000455 0.000000087 40 1 0.000000417 -0.000000359 0.000000290 41 1 0.000000248 -0.000000227 0.000000185 42 1 -0.000000220 0.000000222 -0.000000171 43 1 -0.000000104 0.000000181 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000018 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= -3.32D-11 DEPred=-1.81D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.66118077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-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 3.38917 -0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 -0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 -0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 -0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 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-0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.143729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177166 5.322856 7.730768 2 9 0 -0.341228 7.440030 1.383429 3 9 0 2.915629 10.185426 4.810314 4 8 0 2.685850 5.923681 5.016325 5 1 0 1.734677 5.741375 4.992847 6 7 0 5.232845 6.059817 1.634854 7 7 0 4.966882 8.136985 2.516461 8 7 0 4.760960 7.180737 3.466588 9 7 0 1.865839 7.708023 8.759968 10 7 0 -0.068938 9.176324 15.990335 11 6 0 5.244872 7.411617 1.444664 12 6 0 4.921524 5.954213 2.915366 13 6 0 4.395559 7.545131 4.819535 14 6 0 2.882907 7.327503 5.122017 15 6 0 1.989008 8.115137 4.089764 16 6 0 1.184001 7.418092 3.178642 17 6 0 0.434396 8.130216 2.248609 18 6 0 0.408396 9.530912 2.237432 19 6 0 1.238093 10.186560 3.120791 20 6 0 2.025781 9.511054 4.009957 21 6 0 2.528754 7.836983 6.469165 22 6 0 2.184881 7.111529 7.599864 23 6 0 1.744776 5.481120 9.373386 24 6 0 1.628071 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.079019 6.425114 12.174349 27 6 0 0.735776 6.900972 13.432924 28 6 0 0.573058 8.281288 13.638890 29 6 0 0.760010 9.173032 12.568954 30 6 0 1.102802 8.687297 11.314402 31 6 0 0.218821 8.776015 14.936417 32 1 0 5.470381 7.872756 0.493103 33 1 0 4.800214 5.041080 3.478766 34 1 0 1.170409 6.336598 3.133237 35 1 0 -0.299856 10.041805 1.588199 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589663 4.602993 9.983520 38 1 0 1.205188 5.356374 12.040310 39 1 0 0.594341 6.212622 14.258598 40 1 0 0.635029 10.238375 12.727910 41 1 0 1.248042 9.369632 10.485568 42 1 0 4.649541 8.594078 4.953664 43 1 0 4.966916 6.935394 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149366 0.000000 3 F 5.720049 5.466980 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804847 4.496967 4.601908 0.968771 0.000000 6 N 6.858604 5.747912 5.698569 4.235572 4.859496 7 N 6.549109 5.472251 3.696689 4.043655 4.724255 8 N 5.320802 5.517165 3.773461 2.878881 3.682339 9 N 2.616332 7.704303 4.779053 4.227428 4.251601 10 N 9.386941 14.712259 11.615455 11.772742 11.661761 11 C 7.299920 5.586508 4.944389 4.638891 5.263152 12 C 5.578369 5.679000 5.051496 3.068094 3.810147 13 C 4.281944 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592291 3.634559 2.379899 2.479230 2.552448 16 C 5.108643 2.355758 3.649525 2.804620 2.531001 17 C 6.400982 1.351476 4.116156 4.195008 3.863694 18 C 7.142340 2.379716 3.651621 5.091283 4.869490 19 C 6.766783 3.613324 2.380886 4.884791 4.848800 20 C 5.604315 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718125 4.214786 2.887322 2.979354 23 C 1.705932 8.486940 6.657553 4.479448 4.388275 24 C 2.575772 8.617746 6.112433 4.933777 4.880473 25 C 4.013218 9.846907 7.108284 6.396277 6.319814 26 C 4.708112 10.931199 8.470070 7.353274 7.243712 27 C 6.089552 12.109536 9.480970 8.694655 8.577726 28 C 6.799367 12.318277 9.330441 9.185359 9.085955 29 C 6.343519 11.372422 8.115918 8.444486 8.373987 30 C 5.031517 10.112622 6.916205 7.057577 7.002842 31 C 8.226834 13.630186 10.573418 10.612740 10.506257 32 H 8.350512 5.895315 5.523904 5.657919 6.224626 33 H 5.003928 6.048126 5.638171 2.759277 3.490039 34 H 4.814407 2.562116 4.546632 2.452159 2.032446 35 H 8.132360 2.610149 4.554339 6.133958 5.850185 36 H 3.780698 6.132787 2.228956 3.386123 3.642835 37 H 2.436854 9.259518 7.725529 5.255365 5.120914 38 H 4.417921 10.968233 8.861049 7.200733 7.077805 39 H 6.775662 12.967336 10.509121 9.480375 9.347545 40 H 7.177182 11.725232 8.239676 9.071438 9.014624 41 H 4.982830 9.439178 5.971170 6.622272 6.600838 42 H 4.952357 6.243892 2.357835 3.315273 4.078711 43 H 3.905426 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051121 6.984401 6.056371 0.000000 10 N 15.617342 14.421685 13.570355 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063459 15.586126 12 C 1.322038 2.219387 1.354248 6.824399 14.361112 13 C 3.612395 2.445578 1.448022 4.685406 12.139988 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689532 12.123731 16 C 4.541071 3.907105 3.596371 5.630290 12.992334 17 C 5.261973 4.540398 4.593924 6.680199 13.790675 18 C 5.973852 4.775006 5.096957 6.927521 13.765753 19 C 5.932626 4.297655 4.643828 6.191730 12.975133 20 C 5.276116 3.573327 3.634120 5.083218 12.166732 21 C 5.817301 4.653852 3.798536 2.388276 9.959645 22 C 6.780673 5.884903 4.870826 1.342919 8.929898 23 C 8.508019 8.028263 6.846629 2.313014 7.792825 24 C 8.913047 8.074824 7.030637 1.348711 6.881004 25 C 10.336077 9.381712 8.394089 2.446095 5.404887 26 C 11.334402 10.550866 9.484343 3.731346 4.842388 27 C 12.654076 11.772814 10.752127 4.874925 3.516411 28 C 13.066959 11.959721 11.055563 5.079744 2.596641 29 C 12.216911 10.946405 10.140508 4.228178 3.520372 30 C 10.846869 9.624850 8.788631 2.840130 4.845253 31 C 14.472378 13.311940 12.439168 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604107 14.048069 34 H 4.338796 4.246765 3.703479 5.833054 13.225165 35 H 6.816831 5.677019 6.109495 7.846722 14.429966 36 H 6.332068 4.818019 4.218406 2.561478 9.747519 37 H 9.224713 8.924778 7.692352 3.348815 7.729693 38 H 11.179909 10.610648 9.459415 4.089909 5.640755 39 H 13.449832 12.676753 11.608852 5.838482 3.496053 40 H 12.714407 11.289574 10.589833 4.864375 3.502419 41 H 10.255178 8.880082 8.148493 2.473927 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995449 3.238785 2.082301 4.548016 11.828932 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022602 3.608707 2.582865 1.401446 17 C 4.929847 5.031289 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453365 3.858046 2.406984 20 C 4.620704 4.715355 3.183726 2.596003 1.398680 21 C 5.727464 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879308 7.212597 5.659006 4.772694 5.908837 24 C 9.078187 7.636932 5.700297 4.821926 5.817309 25 C 10.441167 9.063231 7.018711 6.190330 7.090912 26 C 11.552214 10.035704 8.145377 7.335101 8.309318 27 C 12.818388 11.359396 9.380801 8.594375 9.504705 28 C 13.087448 11.803321 9.640252 8.875936 9.654964 29 C 12.122969 10.994124 8.713253 7.960499 8.632858 30 C 10.779417 9.622692 7.370895 6.585093 7.301241 31 C 14.462024 13.213010 11.014150 10.272194 11.010004 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210228 34 H 4.539625 3.776844 3.834807 2.805314 2.179048 35 H 6.138608 6.762588 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687923 37 H 9.703657 7.930062 6.572364 5.720983 6.872480 38 H 11.524356 9.870824 8.191991 7.386669 8.452002 39 H 13.684368 12.143319 10.262590 9.484599 10.438862 40 H 12.512108 11.533174 9.161744 8.448417 8.997720 41 H 10.077024 9.081163 6.733469 5.967475 6.559657 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769601 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543451 5.721700 6.145323 5.514917 4.320933 23 C 6.514690 7.713446 8.313157 7.841736 6.714589 24 C 6.613582 7.707743 8.078414 7.443881 6.350734 25 C 7.919945 8.925713 9.174699 8.480114 7.460699 26 C 9.050954 10.091740 10.432548 9.805136 8.779333 27 C 10.277092 11.255699 11.504904 10.834551 9.862502 28 C 10.513570 11.392126 11.470917 10.709936 9.815247 29 C 9.562298 10.378006 10.343697 9.514388 8.658687 30 C 8.234566 9.107453 9.142499 8.330747 7.408467 31 C 11.875218 12.706061 12.722815 11.943096 11.099230 32 H 5.078572 5.339404 5.604986 5.492786 5.188213 33 H 4.337886 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375344 8.579323 9.256439 8.854200 7.743560 38 H 9.098368 10.206161 10.684478 10.143451 9.078618 39 H 11.160927 12.163165 12.472132 11.843029 10.861092 40 H 9.972156 10.691134 10.516749 9.626168 8.858098 41 H 7.563318 8.369329 8.292332 7.409953 6.523681 42 H 4.067384 5.029904 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053448 4.756050 3.029811 2.517071 1.405168 27 C 7.251539 6.014052 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235302 4.284383 2.808248 29 C 6.490062 5.565241 4.981128 3.770229 2.428835 30 C 5.121786 4.177527 3.802532 2.488607 1.405620 31 C 8.826773 7.775661 6.643205 5.717480 4.241361 32 H 6.660914 7.866387 9.922675 10.077828 11.421352 33 H 4.681783 5.301903 6.654012 7.250961 8.699097 34 H 3.901881 4.645474 6.324650 6.650970 8.023771 35 H 6.056906 7.134463 9.251460 8.982975 10.017460 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943360 38 H 6.240425 4.874210 2.723821 2.752498 2.168449 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965972 6.202908 5.925863 4.637705 3.412164 41 H 4.485614 3.782061 4.074828 2.676650 2.150441 42 H 2.714346 3.908309 6.136946 5.939009 7.130773 43 H 2.765979 3.475561 5.226287 5.387280 6.700586 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563091 13.813031 14.034329 13.027068 11.697853 33 H 9.559080 10.911651 11.471526 10.771620 9.400157 34 H 9.042007 10.324290 10.700812 9.861366 8.512451 35 H 11.271572 12.297759 12.209855 11.065942 9.919737 36 H 6.274997 7.346104 7.333728 6.231872 4.931447 37 H 2.894930 4.231811 5.284418 5.315831 4.323173 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342142 9.491155 9.599411 8.570664 7.283340 43 H 7.720227 8.969570 9.325620 8.504999 7.178308 31 32 33 34 35 31 C 0.000000 32 H 15.394937 0.000000 33 H 12.892503 4.169136 0.000000 34 H 12.090133 5.274454 3.869528 0.000000 35 H 13.418129 6.260963 7.388655 4.275206 0.000000 36 H 8.652556 6.856887 5.466867 4.527233 5.863934 37 H 6.620008 10.761939 7.267143 7.078667 10.179999 38 H 4.588496 12.564317 9.291053 8.960915 11.552708 39 H 2.677953 14.697642 11.630420 11.140955 13.266547 40 H 2.681273 13.366649 11.397689 10.371511 11.180600 41 H 4.606705 10.950715 8.969368 7.953747 9.055992 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701586 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633928 2.223914 0.000000 39 H 8.348836 4.675240 2.455015 0.000000 40 H 6.550280 6.340390 4.963044 4.307127 0.000000 41 H 4.117533 4.805165 4.304103 4.962841 2.481652 42 H 2.702925 7.112740 8.518618 10.425823 8.902748 43 H 3.318124 6.060720 7.687968 9.794551 9.031599 41 42 43 41 H 0.000000 42 H 6.540156 0.000000 43 H 6.661207 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282012159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000042 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2174 1878. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2865. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3250 1013. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000156 -0.000000047 -0.000000121 2 9 -0.000000505 0.000000191 0.000000210 3 9 -0.000000274 0.000000145 0.000000072 4 8 -0.000000088 0.000000130 -0.000000130 5 1 -0.000000112 0.000000082 -0.000000060 6 7 -0.000000368 0.000000416 -0.000000360 7 7 -0.000000422 0.000000350 -0.000000237 8 7 -0.000000262 0.000000293 -0.000000274 9 7 0.000000171 -0.000000091 -0.000000000 10 7 0.000000771 -0.000000574 0.000000288 11 6 -0.000000532 0.000000410 -0.000000283 12 6 -0.000000358 0.000000318 -0.000000345 13 6 -0.000000208 0.000000181 -0.000000189 14 6 -0.000000174 0.000000207 -0.000000130 15 6 -0.000000290 0.000000072 0.000000040 16 6 -0.000000291 0.000000212 0.000000103 17 6 -0.000000423 0.000000226 0.000000233 18 6 -0.000000497 0.000000162 0.000000275 19 6 -0.000000488 0.000000160 0.000000177 20 6 -0.000000369 0.000000098 0.000000130 21 6 -0.000000047 0.000000050 -0.000000053 22 6 0.000000084 -0.000000028 -0.000000028 23 6 0.000000322 -0.000000171 -0.000000092 24 6 0.000000291 -0.000000181 0.000000052 25 6 0.000000383 -0.000000252 0.000000070 26 6 0.000000527 -0.000000319 0.000000051 27 6 0.000000610 -0.000000380 0.000000103 28 6 0.000000592 -0.000000440 0.000000180 29 6 0.000000460 -0.000000364 0.000000245 30 6 0.000000366 -0.000000277 0.000000157 31 6 0.000000697 -0.000000515 0.000000218 32 1 -0.000000599 0.000000470 -0.000000283 33 1 -0.000000214 0.000000284 -0.000000375 34 1 -0.000000301 0.000000174 0.000000023 35 1 -0.000000575 0.000000179 0.000000367 36 1 -0.000000088 0.000000016 0.000000046 37 1 0.000000403 -0.000000202 -0.000000102 38 1 0.000000540 -0.000000315 -0.000000032 39 1 0.000000720 -0.000000451 0.000000064 40 1 0.000000439 -0.000000374 0.000000283 41 1 0.000000269 -0.000000223 0.000000179 42 1 -0.000000225 0.000000191 -0.000000182 43 1 -0.000000092 0.000000188 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000307 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 0.000000018 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.68D-11 DEPred=-4.14D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.87073907D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 -0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 -0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 -0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R24 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 -0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 -0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 -0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 -0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 -0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 -0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 -0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 -0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13286 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 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0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.086326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177188 5.322857 7.730772 2 9 0 -0.341230 7.439988 1.383434 3 9 0 2.915600 10.185428 4.810310 4 8 0 2.685869 5.923681 5.016330 5 1 0 1.734699 5.741364 4.992851 6 7 0 5.232856 6.059839 1.634853 7 7 0 4.966873 8.137005 2.516457 8 7 0 4.760963 7.180757 3.466586 9 7 0 1.865840 7.708022 8.759968 10 7 0 -0.068935 9.176331 15.990334 11 6 0 5.244869 7.411638 1.444661 12 6 0 4.921537 5.954233 2.915365 13 6 0 4.395560 7.545149 4.819532 14 6 0 2.882911 7.327506 5.122017 15 6 0 1.989002 8.115127 4.089765 16 6 0 1.184002 7.418071 3.178644 17 6 0 0.434387 8.130186 2.248612 18 6 0 0.408370 9.530881 2.237433 19 6 0 1.238061 10.186540 3.120790 20 6 0 2.025758 9.511045 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184889 7.111529 7.599866 23 6 0 1.744794 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078930 6.425107 12.174329 27 6 0 0.735686 6.900967 13.432903 28 6 0 0.573060 8.281291 13.638889 29 6 0 0.760100 9.173041 12.568973 30 6 0 1.102890 8.687304 11.314422 31 6 0 0.218824 8.776019 14.936415 32 1 0 5.470373 7.872778 0.493098 33 1 0 4.800238 5.041101 3.478767 34 1 0 1.170422 6.336577 3.133241 35 1 0 -0.299889 10.041765 1.588200 36 1 0 2.529000 8.913010 6.599091 37 1 0 1.589696 4.602990 9.983525 38 1 0 1.205020 5.356360 12.040274 39 1 0 0.594180 6.212612 14.258561 40 1 0 0.635188 10.238389 12.727945 41 1 0 1.248198 9.369643 10.485604 42 1 0 4.649531 8.594100 4.953659 43 1 0 4.966925 6.935421 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149362 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601907 0.968771 0.000000 6 N 6.858606 5.747909 5.698569 4.235571 4.859494 7 N 6.549111 5.472251 3.696690 4.043655 4.724254 8 N 5.320805 5.517164 3.773461 2.878881 3.682338 9 N 2.616332 7.704301 4.779052 4.227428 4.251601 10 N 9.386943 14.712259 11.615450 11.772742 11.661763 11 C 7.299922 5.586506 4.944390 4.638891 5.263151 12 C 5.578371 5.678996 5.051495 3.068093 3.810144 13 C 4.281947 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552447 16 C 5.108640 2.355758 3.649524 2.804620 2.530999 17 C 6.400978 1.351476 4.116155 4.195008 3.863693 18 C 7.142336 2.379716 3.651620 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604313 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718124 4.214786 2.887321 2.979354 23 C 1.705932 8.486934 6.657552 4.479448 4.388274 24 C 2.575773 8.617741 6.112432 4.933777 4.880473 25 C 4.013219 9.846903 7.108282 6.396277 6.319814 26 C 4.708113 10.931160 8.470074 7.353274 7.243698 27 C 6.089554 12.109501 9.480972 8.694654 8.577715 28 C 6.799368 12.318275 9.330437 9.185359 9.085957 29 C 6.343520 11.372453 8.115909 8.444487 8.374000 30 C 5.031518 10.112656 6.916196 7.057578 7.002857 31 C 8.226835 13.630185 10.573413 10.612740 10.506259 32 H 8.350514 5.895314 5.523905 5.657920 6.224625 33 H 5.003930 6.048121 5.638170 2.759275 3.490035 34 H 4.814405 2.562115 4.546632 2.452159 2.032445 35 H 8.132355 2.610149 4.554339 6.133958 5.850183 36 H 3.780697 6.132788 2.228956 3.386123 3.642837 37 H 2.436853 9.259514 7.725528 5.255364 5.120913 38 H 4.417923 10.968165 8.861059 7.200733 7.077779 39 H 6.775663 12.967280 10.509125 9.480374 9.347526 40 H 7.177183 11.725288 8.239662 9.071439 9.014646 41 H 4.982831 9.439245 5.971155 6.622274 6.600865 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905431 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421683 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586124 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123729 16 C 4.541069 3.907105 3.596370 5.630288 12.992333 17 C 5.261971 4.540399 4.593923 6.680197 13.790673 18 C 5.973852 4.775008 5.096957 6.927518 13.765748 19 C 5.932627 4.297657 4.643829 6.191727 12.975127 20 C 5.276117 3.573329 3.634121 5.083216 12.166727 21 C 5.817301 4.653853 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508022 8.028266 6.846632 2.313014 7.792828 24 C 8.913049 8.074827 7.030640 1.348712 6.881004 25 C 10.336079 9.381714 8.394092 2.446095 5.404887 26 C 11.334420 10.550886 9.484364 3.731348 4.842387 27 C 12.654091 11.772831 10.752145 4.874926 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216897 10.946388 10.140491 4.228175 3.520372 30 C 10.846854 9.624832 8.788613 2.840127 4.845253 31 C 14.472378 13.311938 12.439167 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604107 14.048070 34 H 4.338793 4.246764 3.703477 5.833054 13.225167 35 H 6.816831 5.677020 6.109495 7.846719 14.429961 36 H 6.332068 4.818019 4.218406 2.561478 9.747515 37 H 9.224714 8.924780 7.692354 3.348816 7.729699 38 H 11.179943 10.610684 9.459454 4.089914 5.640754 39 H 13.449857 12.676780 11.608881 5.838484 3.496053 40 H 12.714383 11.289544 10.589802 4.864371 3.502419 41 H 10.255150 8.880048 8.148457 2.473921 5.663415 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608706 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798334 5.148597 4.393068 2.816716 19 C 5.154028 5.614501 4.453366 3.858046 2.406984 20 C 4.620705 4.715355 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212600 5.659009 4.772695 5.908834 24 C 9.078190 7.636935 5.700301 4.821927 5.817307 25 C 10.441169 9.063233 7.018714 6.190330 7.090910 26 C 11.552232 10.035724 8.145401 7.335105 8.309306 27 C 12.818403 11.359413 9.380821 8.594378 9.504695 28 C 13.087448 11.803322 9.640252 8.875935 9.654961 29 C 12.122954 10.994109 8.713233 7.960495 8.632865 30 C 10.779401 9.622676 7.370874 6.585089 7.301250 31 C 14.462023 13.213010 11.014149 10.272193 11.010002 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776840 3.834806 2.805314 2.179048 35 H 6.138609 6.762587 6.222687 5.475882 3.899844 36 H 6.016495 5.296077 2.919232 2.195637 2.687924 37 H 9.703658 7.930063 6.572365 5.720983 6.872478 38 H 11.524389 9.870861 8.192035 7.386677 8.451983 39 H 13.684393 12.143347 10.262621 9.484604 10.438846 40 H 12.512081 11.533148 9.161710 8.448410 8.997734 41 H 10.076994 9.081132 6.733426 5.967467 6.559676 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514686 7.713441 8.313151 7.841732 6.714586 24 C 6.613579 7.707739 8.078409 7.443877 6.350732 25 C 7.919942 8.925708 9.174694 8.480109 7.460696 26 C 9.050931 10.091708 10.432516 9.805114 8.779321 27 C 10.277072 11.255671 11.504875 10.834530 9.862491 28 C 10.513568 11.392123 11.470912 10.709930 9.815243 29 C 9.562316 10.378029 10.343718 9.514399 8.658691 30 C 8.234586 9.107480 9.142523 8.330761 7.408473 31 C 11.875217 12.706058 12.722811 11.943091 11.099225 32 H 5.078572 5.339405 5.604987 5.492789 5.188215 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891511 4.889059 3.922624 2.704537 37 H 7.375342 8.579319 9.256435 8.854197 7.743557 38 H 9.098328 10.206107 10.684427 10.143417 9.078603 39 H 11.160895 12.163120 12.472087 11.842999 10.861077 40 H 9.972188 10.691177 10.516790 9.626192 8.858107 41 H 7.563359 8.369383 8.292384 7.409987 6.523696 42 H 4.067383 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565239 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301903 6.654015 7.250963 8.699100 34 H 3.901882 4.645474 6.324647 6.650968 8.023770 35 H 6.056906 7.134461 9.251453 8.982969 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240434 4.874216 2.723820 2.752499 2.168450 39 H 8.188763 6.904826 5.071874 4.665338 3.412386 40 H 6.965964 6.202904 5.925866 4.637704 3.412164 41 H 4.485604 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908310 6.136951 5.939013 7.130776 43 H 2.765979 3.475563 5.226293 5.387286 6.700591 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563108 13.813045 14.034329 13.027053 11.697838 33 H 9.559100 10.911668 11.471527 10.771606 9.400141 34 H 9.041984 10.324271 10.700813 9.861386 8.512473 35 H 11.271534 12.297724 12.209849 11.065968 9.919766 36 H 6.275001 7.346107 7.333726 6.231863 4.931438 37 H 2.894929 4.231813 5.284423 5.315838 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342170 9.491178 9.599411 8.570640 7.283314 43 H 7.720263 8.969600 9.325621 8.504972 7.178278 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892504 4.169136 0.000000 34 H 12.090134 5.274452 3.869523 0.000000 35 H 13.418123 6.260965 7.388652 4.275206 0.000000 36 H 8.652552 6.856887 5.466866 4.527235 5.863935 37 H 6.620014 10.761940 7.267144 7.078665 10.179994 38 H 4.588495 12.564348 9.291091 8.960873 11.552645 39 H 2.677953 14.697665 11.630447 11.140923 13.266492 40 H 2.681273 13.366623 11.397663 10.371545 11.180651 41 H 4.606704 10.950686 8.969338 7.953790 9.056054 42 H 10.923355 4.592460 3.849912 4.529296 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633939 2.223906 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550268 6.340398 4.963044 4.307127 0.000000 41 H 4.117517 4.805172 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518669 10.425860 8.902705 43 H 3.318123 6.060724 7.688034 9.794598 9.031551 41 42 43 41 H 0.000000 42 H 6.540103 0.000000 43 H 6.661147 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282839932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000068 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1724 221. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000189 -0.000000046 -0.000000142 2 9 -0.000000498 0.000000205 0.000000235 3 9 -0.000000290 0.000000169 0.000000098 4 8 -0.000000145 0.000000138 -0.000000146 5 1 -0.000000090 0.000000074 -0.000000058 6 7 -0.000000524 0.000000404 -0.000000379 7 7 -0.000000428 0.000000327 -0.000000217 8 7 -0.000000367 0.000000294 -0.000000221 9 7 0.000000168 -0.000000095 0.000000034 10 7 0.000000764 -0.000000570 0.000000303 11 6 -0.000000426 0.000000402 -0.000000298 12 6 -0.000000192 0.000000333 -0.000000344 13 6 -0.000000192 0.000000221 -0.000000224 14 6 -0.000000115 0.000000062 -0.000000013 15 6 -0.000000310 0.000000220 0.000000009 16 6 -0.000000361 0.000000144 0.000000095 17 6 -0.000000445 0.000000148 0.000000159 18 6 -0.000000507 0.000000202 0.000000264 19 6 -0.000000421 0.000000141 0.000000256 20 6 -0.000000360 0.000000129 0.000000058 21 6 -0.000000048 0.000000020 -0.000000011 22 6 0.000000083 -0.000000022 -0.000000058 23 6 0.000000292 -0.000000150 -0.000000046 24 6 0.000000282 -0.000000172 -0.000000031 25 6 0.000000408 -0.000000266 0.000000091 26 6 0.000000518 -0.000000324 0.000000058 27 6 0.000000635 -0.000000369 0.000000097 28 6 0.000000581 -0.000000401 0.000000214 29 6 0.000000441 -0.000000385 0.000000235 30 6 0.000000348 -0.000000254 0.000000171 31 6 0.000000711 -0.000000537 0.000000156 32 1 -0.000000602 0.000000479 -0.000000290 33 1 -0.000000213 0.000000290 -0.000000378 34 1 -0.000000291 0.000000162 0.000000027 35 1 -0.000000590 0.000000192 0.000000357 36 1 -0.000000069 0.000000029 0.000000032 37 1 0.000000391 -0.000000194 -0.000000093 38 1 0.000000579 -0.000000325 -0.000000039 39 1 0.000000735 -0.000000455 0.000000061 40 1 0.000000426 -0.000000380 0.000000274 41 1 0.000000251 -0.000000228 0.000000172 42 1 -0.000000206 0.000000208 -0.000000163 43 1 -0.000000109 0.000000183 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000764 RMS 0.000000307 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 0.000000016 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= -4.14D-11 DEPred=-1.09D-11 R= 3.81D+00 Trust test= 3.81D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.81607444D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 -0.00000 0.00000 -0.00000 -0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 -0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 -0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 -0.00000 0.00000 -0.00000 -0.00000 2.70819 R44 2.62348 -0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 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0.00000 0.00000 0.00000 2.09088 A64 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A65 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A66 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A67 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A68 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A70 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A73 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D2 3.09127 -0.00000 0.00000 -0.00000 -0.00000 3.09127 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13287 0.00000 0.00000 -0.00001 -0.00001 3.13287 D5 -2.91811 0.00000 0.00000 -0.00000 -0.00000 -2.91812 D6 -0.82545 0.00000 0.00000 -0.00000 -0.00000 -0.82546 D7 1.25956 -0.00000 0.00000 -0.00000 -0.00000 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D63 -3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05699 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08223 0.00000 0.00000 0.00006 0.00006 -3.08217 D80 0.05906 0.00000 0.00000 0.00006 0.00006 0.05913 D81 0.06997 0.00000 0.00000 0.00007 0.00007 0.07003 D82 -3.07192 0.00000 0.00000 0.00006 0.00006 -3.07185 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.485742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177172 5.322856 7.730769 2 9 0 -0.341230 7.440020 1.383433 3 9 0 2.915624 10.185426 4.810313 4 8 0 2.685856 5.923681 5.016326 5 1 0 1.734683 5.741372 4.992848 6 7 0 5.232847 6.059823 1.634852 7 7 0 4.966879 8.136990 2.516459 8 7 0 4.760961 7.180741 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244870 7.411623 1.444662 12 6 0 4.921528 5.954218 2.915365 13 6 0 4.395560 7.545135 4.819534 14 6 0 2.882909 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184001 7.418087 3.178644 17 6 0 0.434393 8.130209 2.248612 18 6 0 0.408389 9.530905 2.237434 19 6 0 1.238086 10.186555 3.120792 20 6 0 2.025777 9.511051 4.009957 21 6 0 2.528756 7.836983 6.469166 22 6 0 2.184884 7.111529 7.599865 23 6 0 1.744780 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097400 26 6 0 1.078997 6.425113 12.174344 27 6 0 0.735754 6.900972 13.432919 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760030 9.173034 12.568958 30 6 0 1.102822 8.687299 11.314407 31 6 0 0.218820 8.776016 14.936415 32 1 0 5.470377 7.872762 0.493100 33 1 0 4.800222 5.041085 3.478765 34 1 0 1.170411 6.336593 3.133240 35 1 0 -0.299865 10.041796 1.588202 36 1 0 2.529010 8.913008 6.599092 37 1 0 1.589670 4.602992 9.983521 38 1 0 1.205148 5.356371 12.040302 39 1 0 0.594302 6.212621 14.258589 40 1 0 0.635066 10.238378 12.727918 41 1 0 1.248079 9.369635 10.485576 42 1 0 4.649540 8.594083 4.953663 43 1 0 4.966919 6.935399 5.524101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149364 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826296 4.965929 4.272904 0.000000 5 H 2.804846 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747912 5.698568 4.235572 4.859496 7 N 6.549110 5.472251 3.696688 4.043654 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704301 4.779053 4.227428 4.251600 10 N 9.386941 14.712255 11.615454 11.772742 11.661761 11 C 7.299921 5.586508 4.944389 4.638891 5.263152 12 C 5.578371 5.679000 5.051495 3.068094 3.810147 13 C 4.281945 5.852779 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552448 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718124 4.214786 2.887322 2.979353 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575772 8.617742 6.112433 4.933777 4.880473 25 C 4.013219 9.846904 7.108283 6.396278 6.319814 26 C 4.708112 10.931187 8.470071 7.353275 7.243708 27 C 6.089553 12.109524 9.480970 8.694655 8.577722 28 C 6.799367 12.318273 9.330440 9.185359 9.085955 29 C 6.343519 11.372426 8.115916 8.444486 8.373989 30 C 5.031517 10.112627 6.916203 7.057577 7.002845 31 C 8.226834 13.630182 10.573416 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657919 6.224626 33 H 5.003930 6.048127 5.638171 2.759278 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132357 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228957 3.386123 3.642836 37 H 2.436853 9.259515 7.725529 5.255365 5.120913 38 H 4.417921 10.968215 8.861051 7.200734 7.077799 39 H 6.775662 12.967320 10.509122 9.480375 9.347540 40 H 7.177183 11.725242 8.239673 9.071439 9.014629 41 H 4.982830 9.439191 5.971167 6.622273 6.600844 42 H 4.952358 6.243892 2.357835 3.315273 4.078712 43 H 3.905428 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984401 6.056371 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586126 12 C 1.322038 2.219387 1.354248 6.824400 14.361113 13 C 3.612395 2.445578 1.448022 4.685406 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557784 3.368010 2.990848 4.689531 12.123729 16 C 4.541071 3.907105 3.596371 5.630288 12.992331 17 C 5.261973 4.540398 4.593924 6.680197 13.790672 18 C 5.973852 4.775006 5.096957 6.927518 13.765748 19 C 5.932626 4.297654 4.643828 6.191728 12.975129 20 C 5.276116 3.573327 3.634120 5.083217 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028264 6.846631 2.313014 7.792825 24 C 8.913048 8.074825 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446095 5.404887 26 C 11.334408 10.550872 9.484349 3.731346 4.842387 27 C 12.654081 11.772819 10.752132 4.874926 3.516411 28 C 13.066960 11.959722 11.055563 5.079744 2.596641 29 C 12.216908 10.946401 10.140505 4.228177 3.520372 30 C 10.846866 9.624846 8.788628 2.840130 4.845252 31 C 14.472379 13.311939 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509014 33 H 2.150583 3.246295 2.140051 6.604108 14.048071 34 H 4.338796 4.246765 3.703479 5.833053 13.225163 35 H 6.816831 5.677019 6.109495 7.846719 14.429961 36 H 6.332067 4.818018 4.218406 2.561478 9.747518 37 H 9.224715 8.924780 7.692354 3.348816 7.729695 38 H 11.179919 10.610657 9.459425 4.089911 5.640755 39 H 13.449840 12.676760 11.608860 5.838482 3.496052 40 H 12.714402 11.289567 10.589826 4.864374 3.502419 41 H 10.255172 8.880074 8.148485 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798129 12.017120 43 H 3.995448 3.238785 2.082301 4.548018 11.828933 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339606 5.798336 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183727 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455655 22 C 6.880413 5.547353 3.578455 2.583334 3.656008 23 C 8.879309 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636934 5.700299 4.821926 5.817308 25 C 10.441168 9.063233 7.018713 6.190330 7.090911 26 C 11.552219 10.035710 8.145384 7.335102 8.309315 27 C 12.818392 11.359401 9.380807 8.594376 9.504702 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122966 10.994121 8.713249 7.960498 8.632859 30 C 10.779414 9.622689 7.370891 6.585092 7.301242 31 C 14.462024 13.213011 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138608 6.762589 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930064 6.572365 5.720983 6.872479 38 H 11.524365 9.870835 8.192002 7.386671 8.451996 39 H 13.684375 12.143327 10.262598 9.484600 10.438857 40 H 12.512102 11.533169 9.161737 8.448415 8.997722 41 H 10.077017 9.081157 6.733459 5.967473 6.559660 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543450 5.721698 6.145322 5.514916 4.320933 23 C 6.514687 7.713443 8.313154 7.841734 6.714587 24 C 6.613580 7.707740 8.078411 7.443879 6.350733 25 C 7.919942 8.925710 9.174696 8.480111 7.460697 26 C 9.050947 10.091731 10.432538 9.805129 8.779329 27 C 10.277085 11.255690 11.504894 10.834544 9.862499 28 C 10.513567 11.392123 11.470913 10.709933 9.815245 29 C 9.562300 10.378009 10.343699 9.514389 8.658687 30 C 8.234569 9.107457 9.142502 8.330749 7.408467 31 C 11.875215 12.706057 12.722811 11.943093 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337887 5.487843 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375342 8.579320 9.256436 8.854198 7.743558 38 H 9.098357 10.206146 10.684464 10.143441 9.078614 39 H 11.160917 12.163152 12.472119 11.843020 10.861087 40 H 9.972161 10.691141 10.516756 9.626171 8.858099 41 H 7.563326 8.369339 8.292342 7.409959 6.523684 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241360 32 H 6.660914 7.866387 9.922676 10.077828 11.421353 33 H 4.681783 5.301904 6.654015 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056906 7.134461 9.251456 8.982971 10.017456 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240427 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925863 4.637705 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908309 6.136948 5.939011 7.130774 43 H 2.765979 3.475563 5.226290 5.387283 6.700589 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563095 13.813035 14.034329 13.027064 11.697849 33 H 9.559087 10.911657 11.471528 10.771618 9.400155 34 H 9.042000 10.324284 10.700810 9.861368 8.512454 35 H 11.271560 12.297748 12.209850 11.065944 9.919740 36 H 6.274998 7.346104 7.333728 6.231870 4.931445 37 H 2.894930 4.231812 5.284419 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148796 1.083347 42 H 8.342149 9.491161 9.599412 8.570659 7.283334 43 H 7.720237 8.969579 9.325622 8.504995 7.178303 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090131 5.274453 3.869529 0.000000 35 H 13.418123 6.260963 7.388655 4.275206 0.000000 36 H 8.652555 6.856886 5.466867 4.527233 5.863934 37 H 6.620009 10.761940 7.267146 7.078665 10.179996 38 H 4.588495 12.564325 9.291064 8.960903 11.552691 39 H 2.677953 14.697648 11.630428 11.140945 13.266531 40 H 2.681273 13.366642 11.397684 10.371517 11.180609 41 H 4.606704 10.950708 8.969362 7.953755 9.056004 42 H 10.923357 4.592460 3.849912 4.529298 6.157825 43 H 10.701588 5.142284 2.792779 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633931 2.223912 0.000000 39 H 8.348837 4.675240 2.455015 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117530 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112741 8.518631 10.425832 8.902739 43 H 3.318123 6.060723 7.687986 9.794564 9.031589 41 42 43 41 H 0.000000 42 H 6.540144 0.000000 43 H 6.661194 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282551460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2326 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2853 1272. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000149 -0.000000031 -0.000000123 2 9 -0.000000509 0.000000183 0.000000205 3 9 -0.000000314 0.000000109 0.000000038 4 8 -0.000000089 0.000000105 -0.000000128 5 1 -0.000000102 0.000000099 -0.000000061 6 7 -0.000000337 0.000000392 -0.000000345 7 7 -0.000000427 0.000000358 -0.000000233 8 7 -0.000000237 0.000000278 -0.000000306 9 7 0.000000166 -0.000000120 0.000000021 10 7 0.000000771 -0.000000570 0.000000295 11 6 -0.000000551 0.000000437 -0.000000285 12 6 -0.000000398 0.000000313 -0.000000327 13 6 -0.000000182 0.000000195 -0.000000191 14 6 -0.000000194 0.000000155 -0.000000118 15 6 -0.000000247 0.000000105 0.000000070 16 6 -0.000000314 0.000000155 0.000000073 17 6 -0.000000460 0.000000205 0.000000202 18 6 -0.000000508 0.000000182 0.000000260 19 6 -0.000000464 0.000000172 0.000000213 20 6 -0.000000309 0.000000186 0.000000171 21 6 -0.000000053 0.000000048 -0.000000013 22 6 0.000000086 -0.000000047 -0.000000011 23 6 0.000000325 -0.000000153 -0.000000093 24 6 0.000000297 -0.000000168 0.000000045 25 6 0.000000384 -0.000000247 0.000000044 26 6 0.000000531 -0.000000336 0.000000034 27 6 0.000000609 -0.000000405 0.000000101 28 6 0.000000589 -0.000000423 0.000000181 29 6 0.000000469 -0.000000355 0.000000220 30 6 0.000000370 -0.000000279 0.000000153 31 6 0.000000689 -0.000000508 0.000000243 32 1 -0.000000596 0.000000470 -0.000000290 33 1 -0.000000214 0.000000291 -0.000000383 34 1 -0.000000301 0.000000160 0.000000020 35 1 -0.000000582 0.000000183 0.000000355 36 1 -0.000000090 0.000000029 0.000000041 37 1 0.000000405 -0.000000186 -0.000000112 38 1 0.000000543 -0.000000306 -0.000000031 39 1 0.000000723 -0.000000457 0.000000069 40 1 0.000000436 -0.000000374 0.000000282 41 1 0.000000266 -0.000000230 0.000000183 42 1 -0.000000231 0.000000195 -0.000000183 43 1 -0.000000097 0.000000187 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000307 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 0.000000014 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= 1.14D-11 DEPred=-6.49D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.24634771D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 -0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 -0.00000 0.00000 -0.00000 -0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 -0.00000 -0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 -0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A69 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 0.00000 0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 -0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00007 -0.00007 -3.08224 D80 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D81 0.07003 -0.00000 0.00000 -0.00007 -0.00007 0.06996 D82 -3.07185 -0.00000 0.00000 -0.00007 -0.00007 -3.07193 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.282226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177190 5.322857 7.730772 2 9 0 -0.341231 7.439984 1.383435 3 9 0 2.915598 10.185428 4.810309 4 8 0 2.685872 5.923681 5.016330 5 1 0 1.734701 5.741363 4.992851 6 7 0 5.232857 6.059842 1.634852 7 7 0 4.966872 8.137008 2.516456 8 7 0 4.760963 7.180759 3.466585 9 7 0 1.865841 7.708021 8.759968 10 7 0 -0.068935 9.176331 15.990333 11 6 0 5.244868 7.411641 1.444660 12 6 0 4.921539 5.954236 2.915365 13 6 0 4.395560 7.545151 4.819532 14 6 0 2.882912 7.327506 5.122018 15 6 0 1.989001 8.115126 4.089765 16 6 0 1.184002 7.418069 3.178645 17 6 0 0.434386 8.130182 2.248613 18 6 0 0.408367 9.530878 2.237433 19 6 0 1.238057 10.186537 3.120790 20 6 0 2.025756 9.511043 4.009956 21 6 0 2.528755 7.836985 6.469166 22 6 0 2.184890 7.111529 7.599866 23 6 0 1.744796 5.481119 9.373389 24 6 0 1.628076 6.824101 9.750511 25 6 0 1.265934 7.308142 11.097400 26 6 0 1.078920 6.425107 12.174327 27 6 0 0.735676 6.900967 13.432901 28 6 0 0.573060 8.281291 13.638889 29 6 0 0.760109 9.173042 12.568975 30 6 0 1.102900 8.687304 11.314424 31 6 0 0.218824 8.776020 14.936415 32 1 0 5.470371 7.872781 0.493097 33 1 0 4.800241 5.041103 3.478767 34 1 0 1.170423 6.336575 3.133243 35 1 0 -0.299893 10.041760 1.588201 36 1 0 2.529000 8.913010 6.599091 37 1 0 1.589698 4.602990 9.983525 38 1 0 1.205002 5.356359 12.040270 39 1 0 0.594163 6.212612 14.258557 40 1 0 0.635205 10.238391 12.727949 41 1 0 1.248215 9.369644 10.485607 42 1 0 4.649530 8.594102 4.953658 43 1 0 4.966926 6.935423 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149361 0.000000 3 F 5.720048 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496965 4.601907 0.968771 0.000000 6 N 6.858607 5.747909 5.698568 4.235572 4.859494 7 N 6.549112 5.472251 3.696690 4.043655 4.724254 8 N 5.320806 5.517164 3.773461 2.878882 3.682338 9 N 2.616332 7.704300 4.779052 4.227428 4.251601 10 N 9.386943 14.712257 11.615449 11.772742 11.661763 11 C 7.299923 5.586507 4.944389 4.638891 5.263151 12 C 5.578372 5.678997 5.051495 3.068093 3.810144 13 C 4.281948 5.852778 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962376 15 C 4.592289 3.634559 2.379898 2.479230 2.552446 16 C 5.108639 2.355758 3.649524 2.804620 2.530999 17 C 6.400977 1.351476 4.116156 4.195008 3.863692 18 C 7.142335 2.379716 3.651621 5.091283 4.869488 19 C 6.766779 3.613324 2.380886 4.884791 4.848798 20 C 5.604312 4.097624 1.373746 3.783875 3.906570 21 C 2.834800 5.853126 2.901144 2.407519 2.683590 22 C 1.793473 6.718123 4.214786 2.887321 2.979354 23 C 1.705932 8.486933 6.657552 4.479448 4.388273 24 C 2.575773 8.617740 6.112432 4.933777 4.880473 25 C 4.013219 9.846901 7.108282 6.396278 6.319814 26 C 4.708113 10.931154 8.470074 7.353274 7.243697 27 C 6.089554 12.109496 9.480972 8.694654 8.577713 28 C 6.799369 12.318274 9.330436 9.185359 9.085957 29 C 6.343520 11.372455 8.115908 8.444487 8.374001 30 C 5.031518 10.112658 6.916196 7.057578 7.002858 31 C 8.226836 13.630184 10.573412 10.612740 10.506259 32 H 8.350514 5.895315 5.523904 5.657920 6.224625 33 H 5.003931 6.048122 5.638170 2.759275 3.490036 34 H 4.814404 2.562115 4.546632 2.452159 2.032445 35 H 8.132354 2.610149 4.554339 6.133958 5.850182 36 H 3.780697 6.132789 2.228956 3.386123 3.642837 37 H 2.436853 9.259512 7.725528 5.255364 5.120913 38 H 4.417923 10.968156 8.861060 7.200733 7.077776 39 H 6.775663 12.967273 10.509126 9.480374 9.347524 40 H 7.177184 11.725293 8.239661 9.071439 9.014648 41 H 4.982831 9.439251 5.971154 6.622274 6.600868 42 H 4.952360 6.243891 2.357835 3.315273 4.078711 43 H 3.905432 6.751016 3.908961 2.546500 3.486443 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363655 0.000000 9 N 8.051122 6.984402 6.056372 0.000000 10 N 15.617341 14.421682 13.570354 7.627416 0.000000 11 C 1.365166 1.323701 2.091805 8.063460 15.586123 12 C 1.322038 2.219387 1.354248 6.824400 14.361112 13 C 3.612395 2.445578 1.448022 4.685407 12.139986 14 C 4.391986 3.433240 2.507802 3.796565 11.412793 15 C 4.557784 3.368011 2.990848 4.689531 12.123728 16 C 4.541069 3.907105 3.596370 5.630288 12.992332 17 C 5.261971 4.540399 4.593924 6.680196 13.790672 18 C 5.973851 4.775007 5.096957 6.927517 13.765747 19 C 5.932626 4.297657 4.643829 6.191726 12.975125 20 C 5.276116 3.573329 3.634121 5.083215 12.166726 21 C 5.817301 4.653852 3.798536 2.388276 9.959643 22 C 6.780674 5.884904 4.870827 1.342919 8.929898 23 C 8.508023 8.028266 6.846633 2.313014 7.792828 24 C 8.913050 8.074827 7.030641 1.348712 6.881004 25 C 10.336080 9.381714 8.394093 2.446095 5.404887 26 C 11.334423 10.550888 9.484367 3.731348 4.842387 27 C 12.654093 11.772832 10.752147 4.874927 3.516411 28 C 13.066960 11.959721 11.055563 5.079743 2.596641 29 C 12.216896 10.946386 10.140490 4.228175 3.520372 30 C 10.846853 9.624830 8.788611 2.840127 4.845252 31 C 14.472378 13.311938 12.439168 6.480878 1.163529 32 H 2.155636 2.101739 3.134291 9.020030 16.509012 33 H 2.150583 3.246295 2.140051 6.604108 14.048070 34 H 4.338793 4.246764 3.703477 5.833053 13.225166 35 H 6.816831 5.677020 6.109495 7.846718 14.429959 36 H 6.332067 4.818019 4.218406 2.561478 9.747515 37 H 9.224715 8.924781 7.692355 3.348816 7.729700 38 H 11.179947 10.610688 9.459459 4.089915 5.640754 39 H 13.449861 12.676783 11.608884 5.838484 3.496053 40 H 12.714380 11.289541 10.589799 4.864371 3.502419 41 H 10.255147 8.880044 8.148454 2.473921 5.663414 42 H 4.216304 2.499919 2.054591 4.798131 12.017117 43 H 3.995449 3.238785 2.082301 4.548019 11.828931 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303209 1.557874 0.000000 15 C 4.253486 3.827328 2.578557 1.576378 0.000000 16 C 4.415584 4.022599 3.608707 2.582865 1.401446 17 C 4.929846 5.031287 4.758444 3.859536 2.409750 18 C 5.339607 5.798334 5.148597 4.393068 2.816716 19 C 5.154027 5.614500 4.453366 3.858046 2.406984 20 C 4.620705 4.715354 3.183727 2.596003 1.398680 21 C 5.727464 4.679707 2.508270 1.483173 2.455656 22 C 6.880414 5.547353 3.578456 2.583334 3.656007 23 C 8.879311 7.212601 5.659010 4.772695 5.908834 24 C 9.078191 7.636936 5.700301 4.821927 5.817307 25 C 10.441169 9.063234 7.018715 6.190330 7.090909 26 C 11.552234 10.035727 8.145404 7.335105 8.309305 27 C 12.818405 11.359415 9.380823 8.594378 9.504693 28 C 13.087448 11.803323 9.640252 8.875935 9.654961 29 C 12.122953 10.994108 8.713231 7.960494 8.632865 30 C 10.779400 9.622675 7.370872 6.585089 7.301251 31 C 14.462023 13.213010 11.014149 10.272193 11.010001 32 H 1.081191 3.138377 4.469966 5.330964 5.011456 33 H 3.155112 1.079790 2.869090 3.406474 4.210226 34 H 4.539623 3.776840 3.834806 2.805314 2.179048 35 H 6.138608 6.762587 6.222687 5.475882 3.899844 36 H 6.016494 5.296076 2.919231 2.195637 2.687924 37 H 9.703659 7.930064 6.572366 5.720983 6.872478 38 H 11.524393 9.870866 8.192040 7.386678 8.451980 39 H 13.684396 12.143350 10.262625 9.484604 10.438844 40 H 12.512078 11.533145 9.161706 8.448409 8.997735 41 H 10.076991 9.081129 6.733422 5.967466 6.559678 42 H 3.750428 3.346270 1.087561 2.180264 2.837982 43 H 4.116535 2.787524 1.092998 2.158360 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289279 3.017150 22 C 4.543450 5.721698 6.145321 5.514915 4.320932 23 C 6.514685 7.713439 8.313150 7.841731 6.714585 24 C 6.613578 7.707737 8.078407 7.443876 6.350731 25 C 7.919941 8.925707 9.174692 8.480108 7.460695 26 C 9.050928 10.091704 10.432512 9.805111 8.779320 27 C 10.277069 11.255667 11.504871 10.834527 9.862490 28 C 10.513567 11.392122 11.470910 10.709929 9.815242 29 C 9.562317 10.378031 10.343719 9.514400 8.658691 30 C 8.234587 9.107482 9.142524 8.330762 7.408473 31 C 11.875215 12.706057 12.722809 11.943089 11.099224 32 H 5.078572 5.339405 5.604987 5.492788 5.188214 33 H 4.337882 5.487839 6.402151 6.268396 5.287749 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967785 4.891512 4.889059 3.922624 2.704537 37 H 7.375340 8.579318 9.256433 8.854196 7.743557 38 H 9.098323 10.206100 10.684420 10.143413 9.078601 39 H 11.160890 12.163114 12.472082 11.842995 10.861075 40 H 9.972190 10.691180 10.516793 9.626194 8.858108 41 H 7.563363 8.369388 8.292389 7.409989 6.523698 42 H 4.067384 5.029904 5.122781 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448939 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557251 1.476331 0.000000 26 C 6.053452 4.756052 3.029811 2.517072 1.405168 27 C 7.251542 6.014054 4.417457 3.789760 2.429306 28 C 7.444937 6.358941 5.235305 4.284384 2.808249 29 C 6.490057 5.565238 4.981131 3.770229 2.428836 30 C 5.121781 4.177525 3.802535 2.488607 1.405620 31 C 8.826771 7.775660 6.643208 5.717480 4.241361 32 H 6.660914 7.866388 9.922678 10.077830 11.421354 33 H 4.681782 5.301904 6.654016 7.250964 8.699101 34 H 3.901882 4.645473 6.324645 6.650967 8.023769 35 H 6.056906 7.134460 9.251452 8.982967 10.017452 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511246 1.080477 2.233630 2.943363 38 H 6.240435 4.874216 2.723820 2.752500 2.168450 39 H 8.188764 6.904826 5.071873 4.665338 3.412386 40 H 6.965963 6.202904 5.925866 4.637704 3.412164 41 H 4.485603 3.782056 4.074831 2.676650 2.150441 42 H 2.714346 3.908311 6.136951 5.939014 7.130777 43 H 2.765979 3.475564 5.226295 5.387287 6.700592 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430902 1.405319 0.000000 30 C 2.420237 2.795317 2.418411 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729380 32 H 12.563110 13.813047 14.034328 13.027052 11.697836 33 H 9.559103 10.911671 11.471528 10.771605 9.400140 34 H 9.041980 10.324268 10.700812 9.861387 8.512474 35 H 11.271529 12.297719 12.209847 11.065969 9.919768 36 H 6.275002 7.346107 7.333725 6.231863 4.931437 37 H 2.894929 4.231813 5.284424 5.315839 4.323180 38 H 1.084477 2.132018 3.392663 3.878727 3.410642 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878608 3.403459 2.148795 1.083347 42 H 8.342173 9.491181 9.599411 8.570637 7.283311 43 H 7.720268 8.969604 9.325622 8.504970 7.178276 31 32 33 34 35 31 C 0.000000 32 H 15.394935 0.000000 33 H 12.892505 4.169136 0.000000 34 H 12.090133 5.274453 3.869523 0.000000 35 H 13.418121 6.260965 7.388652 4.275206 0.000000 36 H 8.652552 6.856887 5.466865 4.527235 5.863935 37 H 6.620014 10.761941 7.267146 7.078664 10.179992 38 H 4.588495 12.564352 9.291096 8.960868 11.552638 39 H 2.677953 14.697668 11.630451 11.140918 13.266485 40 H 2.681273 13.366620 11.397661 10.371548 11.180655 41 H 4.606704 10.950683 8.969335 7.953793 9.056059 42 H 10.923355 4.592460 3.849912 4.529297 6.157825 43 H 10.701586 5.142284 2.792780 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633940 2.223905 0.000000 39 H 8.348842 4.675240 2.455014 0.000000 40 H 6.550266 6.340399 4.963044 4.307127 0.000000 41 H 4.117516 4.805173 4.304103 4.962841 2.481652 42 H 2.702924 7.112743 8.518675 10.425864 8.902701 43 H 3.318123 6.060725 7.688042 9.794603 9.031547 41 42 43 41 H 0.000000 42 H 6.540097 0.000000 43 H 6.661141 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102934 0.0577493 0.0546047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1283086534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.chk" B after Tr= 0.000059 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3210. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2873 1386. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 A.U. after 6 cycles NFock= 6 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 0.000000182 -0.000000058 -0.000000123 2 9 -0.000000484 0.000000216 0.000000250 3 9 -0.000000266 0.000000185 0.000000113 4 8 -0.000000127 0.000000144 -0.000000146 5 1 -0.000000107 0.000000070 -0.000000059 6 7 -0.000000516 0.000000408 -0.000000384 7 7 -0.000000423 0.000000325 -0.000000224 8 7 -0.000000371 0.000000298 -0.000000204 9 7 0.000000158 -0.000000104 0.000000068 10 7 0.000000770 -0.000000579 0.000000280 11 6 -0.000000430 0.000000398 -0.000000300 12 6 -0.000000193 0.000000336 -0.000000359 13 6 -0.000000197 0.000000211 -0.000000229 14 6 -0.000000108 0.000000072 -0.000000043 15 6 -0.000000311 0.000000180 0.000000016 16 6 -0.000000367 0.000000161 0.000000081 17 6 -0.000000439 0.000000171 0.000000163 18 6 -0.000000498 0.000000187 0.000000279 19 6 -0.000000448 0.000000130 0.000000219 20 6 -0.000000388 0.000000128 0.000000047 21 6 -0.000000043 0.000000019 -0.000000026 22 6 0.000000078 -0.000000031 -0.000000043 23 6 0.000000291 -0.000000139 -0.000000044 24 6 0.000000283 -0.000000176 -0.000000039 25 6 0.000000409 -0.000000278 0.000000092 26 6 0.000000529 -0.000000315 0.000000020 27 6 0.000000649 -0.000000448 0.000000074 28 6 0.000000591 -0.000000420 0.000000182 29 6 0.000000451 -0.000000339 0.000000170 30 6 0.000000356 -0.000000286 0.000000146 31 6 0.000000672 -0.000000481 0.000000302 32 1 -0.000000603 0.000000477 -0.000000287 33 1 -0.000000215 0.000000283 -0.000000371 34 1 -0.000000290 0.000000163 0.000000030 35 1 -0.000000582 0.000000188 0.000000364 36 1 -0.000000071 0.000000045 0.000000031 37 1 0.000000393 -0.000000183 -0.000000104 38 1 0.000000575 -0.000000315 -0.000000030 39 1 0.000000730 -0.000000458 0.000000082 40 1 0.000000420 -0.000000357 0.000000287 41 1 0.000000249 -0.000000224 0.000000177 42 1 -0.000000204 0.000000217 -0.000000162 43 1 -0.000000105 0.000000179 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000307 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 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= 1.73D-11 DEPred=-8.28D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.19476573D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 0.00000 0.00000 0.00000 0.00000 3.38917 R2 3.22374 0.00000 0.00000 0.00000 0.00000 3.22374 R3 2.55392 -0.00000 0.00000 -0.00000 -0.00000 2.55392 R4 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 -0.00000 0.00000 -0.00000 -0.00000 2.68628 R7 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R8 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R9 2.57693 -0.00000 0.00000 -0.00000 -0.00000 2.57693 R10 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R11 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R12 2.73636 -0.00000 0.00000 -0.00000 -0.00000 2.73636 R13 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R14 2.54870 -0.00000 0.00000 -0.00000 -0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.94396 0.00000 0.00000 -0.00000 -0.00000 2.94396 R19 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.97892 0.00000 0.00000 0.00000 0.00000 2.97892 R22 2.80279 -0.00000 0.00000 -0.00000 -0.00000 2.80279 R23 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R25 2.62800 -0.00000 0.00000 -0.00000 -0.00000 2.62800 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64747 -0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R29 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 R30 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 R31 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R32 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R33 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R34 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R35 2.78986 -0.00000 0.00000 -0.00000 -0.00000 2.78986 R36 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R37 2.65624 0.00000 0.00000 -0.00000 -0.00000 2.65624 R38 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R39 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R42 2.65567 0.00000 0.00000 0.00000 0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 0.00000 0.00000 2.62348 R45 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.54964 -0.00000 0.00000 -0.00000 -0.00000 1.54964 A2 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A3 1.78863 -0.00000 0.00000 -0.00000 -0.00000 1.78863 A4 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A6 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A7 2.26288 0.00000 0.00000 0.00000 0.00000 2.26288 A8 1.96626 -0.00000 0.00000 -0.00000 -0.00000 1.96626 A9 2.01304 -0.00000 0.00000 -0.00000 -0.00000 2.01304 A10 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A11 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A12 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A13 2.21353 -0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97282 -0.00000 0.00000 0.00000 0.00000 1.97282 A16 1.87446 0.00000 0.00000 0.00000 0.00000 1.87446 A17 1.90710 -0.00000 0.00000 -0.00000 -0.00000 1.90710 A18 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A19 1.88019 -0.00000 0.00000 -0.00000 -0.00000 1.88019 A20 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A21 1.83187 -0.00000 0.00000 0.00000 0.00000 1.83187 A22 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A23 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A24 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A25 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A26 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 A27 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A31 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A32 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A33 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A34 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A35 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A36 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 A37 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A38 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A42 2.11218 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A43 2.23967 0.00000 0.00000 0.00000 0.00000 2.23967 A44 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 A45 2.00610 0.00000 0.00000 0.00000 0.00000 2.00610 A46 1.95942 -0.00000 0.00000 0.00000 0.00000 1.95942 A47 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A48 2.13048 -0.00000 0.00000 -0.00000 -0.00000 2.13048 A49 1.94932 -0.00000 0.00000 -0.00000 -0.00000 1.94932 A50 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A51 2.23398 -0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 2.00007 0.00000 0.00000 0.00000 0.00000 2.00007 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 2.19051 -0.00000 0.00000 -0.00000 -0.00000 2.19051 A55 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A57 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A58 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A59 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A60 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A61 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A62 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 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-3.11905 -0.00000 0.00000 -0.00000 -0.00000 -3.11905 D64 0.08942 -0.00000 0.00000 -0.00000 -0.00000 0.08942 D65 0.08572 0.00000 0.00000 0.00000 0.00000 0.08572 D66 -2.98900 0.00000 0.00000 0.00000 0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 -0.00000 -0.00000 -0.03892 D68 3.03264 -0.00000 0.00000 -0.00000 -0.00000 3.03264 D69 3.05700 0.00000 0.00000 0.00000 0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 0.00000 0.00000 -0.03697 D71 0.06675 0.00000 0.00000 0.00000 0.00000 0.06675 D72 -3.12430 0.00000 0.00000 -0.00000 -0.00000 -3.12430 D73 -3.08181 0.00000 0.00000 0.00000 0.00000 -3.08180 D74 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D75 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D76 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D77 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D78 0.00565 0.00000 0.00000 0.00001 0.00001 0.00565 D79 -3.08224 0.00000 0.00000 0.00007 0.00007 -3.08217 D80 0.05906 0.00000 0.00000 0.00007 0.00007 0.05912 D81 0.06996 0.00000 0.00000 0.00007 0.00007 0.07003 D82 -3.07193 0.00000 0.00000 0.00007 0.00007 -3.07186 D83 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D84 0.00793 0.00000 0.00000 0.00001 0.00001 0.00794 D85 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D86 -3.13337 0.00000 0.00000 0.00001 0.00001 -3.13336 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D89 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D90 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D91 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D92 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D93 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D94 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D98 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D105 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.446927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341231 7.440018 1.383434 3 9 0 2.915623 10.185426 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992849 6 7 0 5.232847 6.059824 1.634852 7 7 0 4.966878 8.136991 2.516458 8 7 0 4.760961 7.180742 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244869 7.411624 1.444662 12 6 0 4.921529 5.954219 2.915364 13 6 0 4.395560 7.545135 4.819533 14 6 0 2.882910 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184001 7.418086 3.178645 17 6 0 0.434392 8.130208 2.248613 18 6 0 0.408388 9.530904 2.237435 19 6 0 1.238084 10.186554 3.120793 20 6 0 2.025776 9.511051 4.009958 21 6 0 2.528757 7.836983 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097399 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735749 6.900971 13.432918 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760035 9.173035 12.568959 30 6 0 1.102827 8.687299 11.314407 31 6 0 0.218820 8.776016 14.936415 32 1 0 5.470376 7.872763 0.493100 33 1 0 4.800223 5.041086 3.478765 34 1 0 1.170412 6.336592 3.133241 35 1 0 -0.299867 10.041794 1.588203 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589671 4.602992 9.983521 38 1 0 1.205140 5.356370 12.040300 39 1 0 0.594294 6.212620 14.258587 40 1 0 0.635074 10.238379 12.727919 41 1 0 1.248087 9.369635 10.485578 42 1 0 4.649540 8.594084 4.953662 43 1 0 4.966920 6.935400 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826296 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747912 5.698568 4.235572 4.859496 7 N 6.549110 5.472251 3.696688 4.043654 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704300 4.779053 4.227428 4.251600 10 N 9.386942 14.712255 11.615453 11.772742 11.661761 11 C 7.299922 5.586508 4.944388 4.638891 5.263152 12 C 5.578372 5.679001 5.051495 3.068094 3.810147 13 C 4.281946 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552448 16 C 5.108641 2.355758 3.649525 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853125 2.901145 2.407519 2.683589 22 C 1.793473 6.718123 4.214786 2.887322 2.979353 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575772 8.617741 6.112433 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708112 10.931184 8.470071 7.353275 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577722 28 C 6.799367 12.318273 9.330440 9.185359 9.085955 29 C 6.343519 11.372427 8.115915 8.444486 8.373990 30 C 5.031517 10.112628 6.916203 7.057577 7.002845 31 C 8.226834 13.630182 10.573416 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657919 6.224625 33 H 5.003931 6.048127 5.638171 2.759278 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228957 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417921 10.968210 8.861052 7.200734 7.077797 39 H 6.775662 12.967316 10.509122 9.480375 9.347539 40 H 7.177183 11.725244 8.239672 9.071439 9.014630 41 H 4.982830 9.439194 5.971166 6.622273 6.600845 42 H 4.952358 6.243892 2.357835 3.315273 4.078712 43 H 3.905429 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198724 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586126 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685407 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689531 12.123729 16 C 4.541071 3.907105 3.596371 5.630287 12.992331 17 C 5.261973 4.540398 4.593925 6.680197 13.790671 18 C 5.973852 4.775006 5.096957 6.927518 13.765747 19 C 5.932626 4.297654 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028264 6.846631 2.313014 7.792825 24 C 8.913049 8.074825 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334409 10.550873 9.484350 3.731346 4.842387 27 C 12.654082 11.772820 10.752133 4.874926 3.516411 28 C 13.066961 11.959722 11.055564 5.079744 2.596641 29 C 12.216908 10.946400 10.140505 4.228177 3.520372 30 C 10.846866 9.624845 8.788627 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338796 4.246765 3.703479 5.833053 13.225163 35 H 6.816832 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818018 4.218405 2.561478 9.747518 37 H 9.224715 8.924780 7.692355 3.348816 7.729695 38 H 11.179921 10.610659 9.459427 4.089911 5.640755 39 H 13.449841 12.676762 11.608862 5.838482 3.496052 40 H 12.714401 11.289566 10.589825 4.864374 3.502419 41 H 10.255170 8.880072 8.148484 2.473926 5.663415 42 H 4.216305 2.499920 2.054591 4.798130 12.017120 43 H 3.995448 3.238785 2.082301 4.548019 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339606 5.798337 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183727 2.596004 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455655 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636935 5.700299 4.821926 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552220 10.035712 8.145385 7.335102 8.309314 27 C 12.818393 11.359402 9.380808 8.594376 9.504701 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122965 10.994121 8.713248 7.960498 8.632859 30 C 10.779413 9.622689 7.370890 6.585092 7.301242 31 C 14.462024 13.213012 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138608 6.762589 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524367 9.870837 8.192005 7.386671 8.451995 39 H 13.684376 12.143329 10.262600 9.484600 10.438856 40 H 12.512101 11.533168 9.161735 8.448415 8.997723 41 H 10.077016 9.081155 6.733457 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289280 3.017151 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350733 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050945 10.091728 10.432536 9.805127 8.779328 27 C 10.277084 11.255688 11.504892 10.834543 9.862498 28 C 10.513567 11.392122 11.470912 10.709932 9.815244 29 C 9.562301 10.378009 10.343699 9.514389 8.658687 30 C 8.234569 9.107458 9.142502 8.330749 7.408467 31 C 11.875215 12.706057 12.722810 11.943092 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337887 5.487843 6.402155 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854198 7.743558 38 H 9.098354 10.206143 10.684461 10.143439 9.078613 39 H 11.160915 12.163149 12.472116 11.843018 10.861086 40 H 9.972163 10.691143 10.516757 9.626172 8.858099 41 H 7.563328 8.369341 8.292344 7.409960 6.523684 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301905 6.654016 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056905 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637705 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563096 13.813036 14.034329 13.027064 11.697848 33 H 9.559088 10.911658 11.471528 10.771618 9.400154 34 H 9.041998 10.324282 10.700810 9.861369 8.512455 35 H 11.271557 12.297745 12.209849 11.065945 9.919741 36 H 6.274998 7.346104 7.333728 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342151 9.491162 9.599412 8.570658 7.283333 43 H 7.720240 8.969581 9.325623 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090130 5.274453 3.869529 0.000000 35 H 13.418122 6.260963 7.388656 4.275206 0.000000 36 H 8.652555 6.856886 5.466867 4.527233 5.863934 37 H 6.620010 10.761941 7.267147 7.078664 10.179995 38 H 4.588496 12.564327 9.291066 8.960901 11.552687 39 H 2.677953 14.697650 11.630430 11.140943 13.266527 40 H 2.681273 13.366641 11.397683 10.371518 11.180610 41 H 4.606705 10.950706 8.969361 7.953757 9.056006 42 H 10.923357 4.592460 3.849912 4.529298 6.157826 43 H 10.701588 5.142284 2.792778 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223912 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518633 10.425834 8.902737 43 H 3.318123 6.060724 7.687989 9.794567 9.031587 41 42 43 41 H 0.000000 42 H 6.540142 0.000000 43 H 6.661192 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1282426039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69285.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1919 1875. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1781 1236. Error on total polarization charges = 0.00508 SCF Done: E(RB3LYP) = -1754.73576425 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 0.000000140 -0.000000036 -0.000000090 2 9 -0.000000515 0.000000176 0.000000195 3 9 -0.000000317 0.000000107 0.000000037 4 8 -0.000000079 0.000000100 -0.000000129 5 1 -0.000000107 0.000000101 -0.000000062 6 7 -0.000000335 0.000000404 -0.000000336 7 7 -0.000000426 0.000000379 -0.000000234 8 7 -0.000000234 0.000000275 -0.000000305 9 7 0.000000160 -0.000000133 0.000000049 10 7 0.000000775 -0.000000575 0.000000283 11 6 -0.000000553 0.000000416 -0.000000285 12 6 -0.000000402 0.000000304 -0.000000337 13 6 -0.000000179 0.000000189 -0.000000191 14 6 -0.000000196 0.000000155 -0.000000131 15 6 -0.000000232 0.000000104 0.000000087 16 6 -0.000000317 0.000000149 0.000000069 17 6 -0.000000470 0.000000178 0.000000202 18 6 -0.000000521 0.000000163 0.000000239 19 6 -0.000000445 0.000000239 0.000000238 20 6 -0.000000294 0.000000173 0.000000178 21 6 -0.000000056 0.000000056 -0.000000008 22 6 0.000000082 -0.000000056 -0.000000004 23 6 0.000000326 -0.000000128 -0.000000104 24 6 0.000000304 -0.000000188 0.000000026 25 6 0.000000383 -0.000000254 0.000000041 26 6 0.000000535 -0.000000322 0.000000020 27 6 0.000000611 -0.000000420 0.000000094 28 6 0.000000596 -0.000000440 0.000000155 29 6 0.000000470 -0.000000346 0.000000211 30 6 0.000000370 -0.000000297 0.000000153 31 6 0.000000678 -0.000000493 0.000000280 32 1 -0.000000596 0.000000472 -0.000000288 33 1 -0.000000213 0.000000290 -0.000000382 34 1 -0.000000302 0.000000157 0.000000021 35 1 -0.000000592 0.000000192 0.000000345 36 1 -0.000000091 0.000000033 0.000000042 37 1 0.000000410 -0.000000165 -0.000000130 38 1 0.000000540 -0.000000296 -0.000000025 39 1 0.000000723 -0.000000451 0.000000072 40 1 0.000000434 -0.000000373 0.000000287 41 1 0.000000264 -0.000000228 0.000000188 42 1 -0.000000234 0.000000198 -0.000000184 43 1 -0.000000096 0.000000187 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000307 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 0.000000017 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= -1.23D-11 DEPred=-7.45D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00072 0.00392 0.00488 0.00570 0.00961 Eigenvalues --- 0.01217 0.01471 0.01472 0.01613 0.01738 Eigenvalues --- 0.01775 0.01834 0.01948 0.01986 0.02013 Eigenvalues --- 0.02019 0.02043 0.02084 0.02089 0.02122 Eigenvalues --- 0.02127 0.02136 0.02160 0.02169 0.02220 Eigenvalues --- 0.02248 0.02300 0.02357 0.02420 0.02435 Eigenvalues --- 0.02517 0.03646 0.04612 0.04909 0.05480 Eigenvalues --- 0.05917 0.06278 0.06338 0.07173 0.07625 Eigenvalues --- 0.07961 0.08057 0.09520 0.12842 0.13262 Eigenvalues --- 0.15355 0.15630 0.15727 0.15973 0.15984 Eigenvalues --- 0.16002 0.16004 0.16012 0.16061 0.16128 Eigenvalues --- 0.16382 0.17335 0.19275 0.20067 0.21972 Eigenvalues --- 0.22801 0.22874 0.23025 0.23587 0.23753 Eigenvalues --- 0.23935 0.24392 0.24663 0.24790 0.24960 Eigenvalues --- 0.24992 0.25087 0.25509 0.25772 0.25849 Eigenvalues --- 0.26429 0.27834 0.31290 0.32880 0.34121 Eigenvalues --- 0.34151 0.34622 0.34986 0.35068 0.35311 Eigenvalues --- 0.35383 0.35392 0.35492 0.35582 0.35740 Eigenvalues --- 0.35919 0.36020 0.36384 0.37002 0.38674 Eigenvalues --- 0.39339 0.39554 0.40683 0.41443 0.41936 Eigenvalues --- 0.42815 0.43158 0.44264 0.44491 0.45121 Eigenvalues --- 0.45317 0.45972 0.46123 0.46425 0.48364 Eigenvalues --- 0.48517 0.49656 0.50706 0.50898 0.51143 Eigenvalues --- 0.52233 0.53151 0.53205 0.54534 0.55017 Eigenvalues --- 0.59032 0.65300 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.38928545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23197695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38917 -0.00000 0.00000 -0.00000 -0.00000 3.38917 R2 3.22374 -0.00000 0.00000 -0.00000 -0.00000 3.22374 R3 2.55392 0.00000 0.00000 0.00000 0.00000 2.55392 R4 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R5 1.83071 0.00000 0.00000 0.00000 0.00000 1.83071 R6 2.68628 0.00000 0.00000 0.00000 0.00000 2.68628 R7 2.57979 0.00000 0.00000 0.00000 0.00000 2.57979 R8 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R9 2.57693 0.00000 0.00000 0.00000 0.00000 2.57693 R10 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R11 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R12 2.73636 0.00000 0.00000 0.00000 0.00000 2.73636 R13 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R14 2.54870 -0.00000 0.00000 0.00000 0.00000 2.54870 R15 2.19875 -0.00000 0.00000 -0.00000 -0.00000 2.19875 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R18 2.94396 -0.00000 0.00000 0.00000 0.00000 2.94396 R19 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.97892 -0.00000 0.00000 -0.00000 -0.00000 2.97892 R22 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 R23 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R24 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R25 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64747 0.00000 0.00000 0.00000 0.00000 2.64747 R28 2.60384 0.00000 0.00000 0.00000 0.00000 2.60384 R29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R30 2.58235 0.00000 0.00000 0.00000 0.00000 2.58235 R31 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R32 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R33 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R34 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R35 2.78986 -0.00000 0.00000 0.00000 0.00000 2.78986 R36 2.65538 -0.00000 0.00000 0.00000 0.00000 2.65538 R37 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R38 2.62411 0.00000 0.00000 -0.00000 -0.00000 2.62411 R39 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R42 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R43 2.70819 0.00000 0.00000 0.00000 0.00000 2.70819 R44 2.62348 0.00000 0.00000 -0.00000 -0.00000 2.62348 R45 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.54964 -0.00000 0.00000 0.00000 0.00000 1.54964 A2 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A3 1.78863 0.00000 0.00000 0.00000 0.00000 1.78863 A4 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A6 2.10906 -0.00000 0.00000 -0.00000 -0.00000 2.10906 A7 2.26288 -0.00000 0.00000 -0.00000 -0.00000 2.26288 A8 1.96626 -0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01304 0.00000 0.00000 0.00000 0.00000 2.01304 A10 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A11 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97282 0.00000 0.00000 -0.00000 -0.00000 1.97282 A16 1.87446 -0.00000 0.00000 -0.00000 -0.00000 1.87446 A17 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A18 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A19 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A20 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A21 1.83187 0.00000 0.00000 -0.00000 -0.00000 1.83187 A22 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A23 1.95375 -0.00000 0.00000 -0.00000 -0.00000 1.95375 A24 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A25 1.93930 -0.00000 0.00000 -0.00000 -0.00000 1.93930 A26 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A27 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A28 2.11895 0.00000 0.00000 -0.00000 -0.00000 2.11895 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A31 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A32 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A33 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A34 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A35 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A36 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 A37 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A39 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A42 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A43 2.23967 -0.00000 0.00000 -0.00000 -0.00000 2.23967 A44 2.03740 0.00000 0.00000 0.00000 0.00000 2.03740 A45 2.00610 -0.00000 0.00000 -0.00000 -0.00000 2.00610 A46 1.95942 0.00000 0.00000 -0.00000 -0.00000 1.95942 A47 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A48 2.13048 0.00000 0.00000 0.00000 0.00000 2.13048 A49 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A50 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 2.00007 -0.00000 0.00000 -0.00000 -0.00000 2.00007 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 2.19051 0.00000 0.00000 0.00000 0.00000 2.19051 A55 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A56 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A57 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A58 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A59 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A60 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A61 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A62 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A64 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A65 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A66 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A67 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A68 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A69 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A70 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D2 3.09127 0.00000 0.00000 0.00000 0.00000 3.09127 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13287 D5 -2.91812 -0.00000 0.00000 0.00000 0.00000 -2.91811 D6 -0.82546 -0.00000 0.00000 0.00000 0.00000 -0.82545 D7 1.25955 0.00000 0.00000 0.00000 0.00000 1.25956 D8 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D10 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D11 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D12 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D13 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D14 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D15 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D16 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D17 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D18 3.11848 0.00000 0.00000 0.00000 0.00000 3.11848 D19 -0.02053 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D20 1.79968 -0.00000 0.00000 0.00000 0.00000 1.79968 D21 -0.31516 0.00000 0.00000 0.00000 0.00000 -0.31516 D22 -2.39012 -0.00000 0.00000 0.00000 0.00000 -2.39012 D23 -1.31093 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 D25 0.78246 0.00000 0.00000 0.00000 0.00000 0.78246 D26 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D27 -3.08774 -0.00000 0.00000 -0.00000 -0.00000 -3.08774 D28 -0.01184 0.00000 0.00000 0.00000 0.00000 -0.01183 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 1.12419 0.00000 0.00000 0.00000 0.00000 1.12419 D31 -0.97735 0.00000 0.00000 0.00000 0.00000 -0.97735 D32 -3.04396 -0.00000 0.00000 -0.00000 -0.00000 -3.04396 D33 -3.06732 -0.00000 0.00000 -0.00000 -0.00000 -3.06732 D34 1.11433 0.00000 0.00000 -0.00000 -0.00000 1.11433 D35 -0.95228 -0.00000 0.00000 -0.00000 -0.00000 -0.95228 D36 -0.98455 -0.00000 0.00000 -0.00000 -0.00000 -0.98455 D37 -3.08609 0.00000 0.00000 -0.00000 -0.00000 -3.08609 D38 1.13048 -0.00000 0.00000 -0.00000 -0.00000 1.13048 D39 -0.05036 -0.00000 0.00000 -0.00000 -0.00000 -0.05036 D40 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D41 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 D42 -1.10252 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D43 -2.18860 -0.00000 0.00000 -0.00000 -0.00000 -2.18861 D44 1.01010 -0.00000 0.00000 -0.00000 -0.00000 1.01010 D45 0.12421 -0.00000 0.00000 -0.00000 -0.00000 0.12421 D46 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D47 -1.91767 -0.00000 0.00000 -0.00000 -0.00000 -1.91767 D48 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D49 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25737 D50 -0.87715 -0.00000 0.00000 -0.00000 -0.00000 -0.87715 D51 -3.10698 -0.00000 0.00000 -0.00000 -0.00000 -3.10698 D52 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D53 -0.02076 -0.00000 0.00000 -0.00000 -0.00000 -0.02076 D54 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D55 0.05744 0.00000 0.00000 0.00000 0.00000 0.05744 D56 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D57 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D58 0.06700 0.00000 0.00000 0.00000 0.00000 0.06700 D59 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D60 -0.05614 0.00000 0.00000 0.00000 0.00000 -0.05614 D61 0.07013 -0.00000 0.00000 -0.00000 -0.00000 0.07013 D62 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D63 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D64 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D65 0.08572 -0.00000 0.00000 -0.00000 -0.00000 0.08572 D66 -2.98900 -0.00000 0.00000 -0.00000 -0.00000 -2.98900 D67 -0.03892 0.00000 0.00000 0.00000 0.00000 -0.03892 D68 3.03264 0.00000 0.00000 0.00000 0.00000 3.03264 D69 3.05700 -0.00000 0.00000 -0.00000 -0.00000 3.05700 D70 -0.03697 -0.00000 0.00000 -0.00000 -0.00000 -0.03697 D71 0.06675 -0.00000 0.00000 -0.00000 -0.00000 0.06675 D72 -3.12430 -0.00000 0.00000 0.00000 0.00000 -3.12430 D73 -3.08180 -0.00000 0.00000 -0.00000 -0.00000 -3.08181 D74 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D75 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D76 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D77 -3.12582 -0.00000 0.00000 -0.00001 -0.00001 -3.12583 D78 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00565 D79 -3.08217 -0.00000 0.00000 -0.00007 -0.00007 -3.08224 D80 0.05912 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D81 0.07003 -0.00000 0.00000 -0.00007 -0.00007 0.06996 D82 -3.07186 -0.00000 0.00000 -0.00007 -0.00007 -3.07193 D83 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D84 0.00794 -0.00000 0.00000 -0.00001 -0.00001 0.00793 D85 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D86 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D89 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D90 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D91 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D92 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D93 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D94 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.620273D-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) 1.7935 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7059 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3515 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3737 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9688 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4215 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3652 -DE/DX = 0.0 ! ! R8 R(6,12) 1.322 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3637 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3237 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3542 -DE/DX = 0.0 ! ! R12 R(8,13) 1.448 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3429 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3487 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1635 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5579 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5764 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4832 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4014 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3907 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0825 -DE/DX = 0.0 ! ! R27 R(17,18) 1.401 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3779 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3665 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3867 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0838 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3998 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0805 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4763 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4052 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4056 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3886 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4053 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4331 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3883 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0844 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7879 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8897 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4808 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2162 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4874 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.84 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.6533 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.6582 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3385 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1467 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5135 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4763 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.826 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6975 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0342 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.3985 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2687 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.7273 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7267 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.662 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9585 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.4773 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9416 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7111 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.1137 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7224 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1943 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4071 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3203 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3216 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.0987 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.474 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4221 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6584 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8235 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.3513 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.0935 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.436 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.9392 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.2759 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.6508 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.0189 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3236 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7344 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9409 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2664 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6139 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0675 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.688 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3127 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9977 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5958 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8947 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.507 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7232 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4069 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.87 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8089 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6035 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5869 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8769 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3242 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7988 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7599 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0318 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2083 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9231 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7674 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3095 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7611 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9672 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2717 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9294 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9908 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2885 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.1169 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0837 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5005 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -167.1956 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.295 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.1673 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1593 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7565 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2641 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.58 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1756 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.7259 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0091 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5954 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2923 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5593 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.6756 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.1761 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 103.1143 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.0574 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -136.9435 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.1105 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.7178 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.8316 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5962 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.9147 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.678 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.8662 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.4114 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9979 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.406 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.7442 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.8465 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5616 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.4107 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.82 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.7719 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.8853 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.6129 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.5575 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1701 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3978 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8746 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.1169 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.478 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.8745 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5306 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.3377 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.2572 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.017 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8133 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1896 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.0141 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2911 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3742 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.4959 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.8387 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6403 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2167 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.0181 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5583 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7083 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.1234 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9112 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.257 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2298 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.7576 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.1529 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.1185 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8246 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0091 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.5745 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5918 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4476 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.868 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.0969 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3235 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.5995 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.3836 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.0084 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.0085 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8629 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4546 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1539 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5286 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8757 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0778 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1407 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9058 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0575 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.945 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6314 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2561 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0543 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9986 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8338 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1133 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0674 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9644 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9857 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0175 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0313 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9842 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9368 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341231 7.440018 1.383434 3 9 0 2.915623 10.185426 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992849 6 7 0 5.232847 6.059824 1.634852 7 7 0 4.966878 8.136991 2.516458 8 7 0 4.760961 7.180742 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244869 7.411624 1.444662 12 6 0 4.921529 5.954219 2.915364 13 6 0 4.395560 7.545135 4.819533 14 6 0 2.882910 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184001 7.418086 3.178645 17 6 0 0.434392 8.130208 2.248613 18 6 0 0.408388 9.530904 2.237435 19 6 0 1.238084 10.186554 3.120793 20 6 0 2.025776 9.511051 4.009958 21 6 0 2.528757 7.836983 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097399 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735749 6.900971 13.432918 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760035 9.173035 12.568959 30 6 0 1.102827 8.687299 11.314407 31 6 0 0.218820 8.776016 14.936415 32 1 0 5.470376 7.872763 0.493100 33 1 0 4.800223 5.041086 3.478765 34 1 0 1.170412 6.336592 3.133241 35 1 0 -0.299867 10.041794 1.588203 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589671 4.602992 9.983521 38 1 0 1.205140 5.356370 12.040300 39 1 0 0.594294 6.212620 14.258587 40 1 0 0.635074 10.238379 12.727919 41 1 0 1.248087 9.369635 10.485578 42 1 0 4.649540 8.594084 4.953662 43 1 0 4.966920 6.935400 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826296 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747912 5.698568 4.235572 4.859496 7 N 6.549110 5.472251 3.696688 4.043654 4.724254 8 N 5.320805 5.517165 3.773460 2.878881 3.682339 9 N 2.616332 7.704300 4.779053 4.227428 4.251600 10 N 9.386942 14.712255 11.615453 11.772742 11.661761 11 C 7.299922 5.586508 4.944388 4.638891 5.263152 12 C 5.578372 5.679001 5.051495 3.068094 3.810147 13 C 4.281946 5.852779 3.026786 2.364515 3.219295 14 C 3.364857 4.938091 2.875057 1.421520 1.962376 15 C 4.592290 3.634559 2.379899 2.479230 2.552448 16 C 5.108641 2.355758 3.649525 2.804620 2.531000 17 C 6.400980 1.351476 4.116156 4.195008 3.863694 18 C 7.142338 2.379716 3.651621 5.091283 4.869489 19 C 6.766781 3.613324 2.380886 4.884791 4.848799 20 C 5.604314 4.097624 1.373746 3.783875 3.906571 21 C 2.834800 5.853125 2.901145 2.407519 2.683589 22 C 1.793473 6.718123 4.214786 2.887322 2.979353 23 C 1.705932 8.486935 6.657553 4.479448 4.388274 24 C 2.575772 8.617741 6.112433 4.933777 4.880473 25 C 4.013219 9.846903 7.108283 6.396278 6.319814 26 C 4.708112 10.931184 8.470071 7.353275 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577722 28 C 6.799367 12.318273 9.330440 9.185359 9.085955 29 C 6.343519 11.372427 8.115915 8.444486 8.373990 30 C 5.031517 10.112628 6.916203 7.057577 7.002845 31 C 8.226834 13.630182 10.573416 10.612740 10.506257 32 H 8.350513 5.895315 5.523903 5.657919 6.224625 33 H 5.003931 6.048127 5.638171 2.759278 3.490039 34 H 4.814405 2.562116 4.546632 2.452159 2.032445 35 H 8.132356 2.610149 4.554339 6.133958 5.850184 36 H 3.780698 6.132787 2.228957 3.386123 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120913 38 H 4.417921 10.968210 8.861052 7.200734 7.077797 39 H 6.775662 12.967316 10.509122 9.480375 9.347539 40 H 7.177183 11.725244 8.239672 9.071439 9.014630 41 H 4.982830 9.439194 5.971166 6.622273 6.600845 42 H 4.952358 6.243892 2.357835 3.315273 4.078712 43 H 3.905429 6.751017 3.908961 2.546500 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198724 1.363655 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365166 1.323701 2.091806 8.063460 15.586126 12 C 1.322038 2.219387 1.354248 6.824401 14.361114 13 C 3.612395 2.445578 1.448022 4.685407 12.139989 14 C 4.391986 3.433239 2.507802 3.796565 11.412794 15 C 4.557785 3.368010 2.990848 4.689531 12.123729 16 C 4.541071 3.907105 3.596371 5.630287 12.992331 17 C 5.261973 4.540398 4.593925 6.680197 13.790671 18 C 5.973852 4.775006 5.096957 6.927518 13.765747 19 C 5.932626 4.297654 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166729 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508022 8.028264 6.846631 2.313014 7.792825 24 C 8.913049 8.074825 7.030639 1.348711 6.881004 25 C 10.336079 9.381713 8.394091 2.446095 5.404887 26 C 11.334409 10.550873 9.484350 3.731346 4.842387 27 C 12.654082 11.772820 10.752133 4.874926 3.516411 28 C 13.066961 11.959722 11.055564 5.079744 2.596641 29 C 12.216908 10.946400 10.140505 4.228177 3.520372 30 C 10.846866 9.624845 8.788627 2.840130 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101739 3.134291 9.020029 16.509015 33 H 2.150583 3.246295 2.140051 6.604109 14.048072 34 H 4.338796 4.246765 3.703479 5.833053 13.225163 35 H 6.816832 5.677019 6.109495 7.846719 14.429960 36 H 6.332067 4.818018 4.218405 2.561478 9.747518 37 H 9.224715 8.924780 7.692355 3.348816 7.729695 38 H 11.179921 10.610659 9.459427 4.089911 5.640755 39 H 13.449841 12.676762 11.608862 5.838482 3.496052 40 H 12.714401 11.289566 10.589825 4.864374 3.502419 41 H 10.255170 8.880072 8.148484 2.473926 5.663415 42 H 4.216305 2.499920 2.054591 4.798130 12.017120 43 H 3.995448 3.238785 2.082301 4.548019 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371370 3.303210 1.557874 0.000000 15 C 4.253486 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022603 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339606 5.798337 5.148597 4.393068 2.816716 19 C 5.154026 5.614501 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183727 2.596004 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455655 22 C 6.880413 5.547354 3.578456 2.583334 3.656007 23 C 8.879310 7.212600 5.659008 4.772695 5.908835 24 C 9.078189 7.636935 5.700299 4.821926 5.817307 25 C 10.441168 9.063233 7.018713 6.190330 7.090910 26 C 11.552220 10.035712 8.145385 7.335102 8.309314 27 C 12.818393 11.359402 9.380808 8.594376 9.504701 28 C 13.087449 11.803323 9.640253 8.875935 9.654962 29 C 12.122965 10.994121 8.713248 7.960498 8.632859 30 C 10.779413 9.622689 7.370890 6.585092 7.301242 31 C 14.462024 13.213012 11.014151 10.272194 11.010002 32 H 1.081191 3.138377 4.469966 5.330963 5.011455 33 H 3.155112 1.079790 2.869090 3.406475 4.210229 34 H 4.539625 3.776845 3.834807 2.805314 2.179048 35 H 6.138608 6.762589 6.222688 5.475882 3.899844 36 H 6.016494 5.296077 2.919232 2.195637 2.687923 37 H 9.703659 7.930065 6.572366 5.720983 6.872479 38 H 11.524367 9.870837 8.192005 7.386671 8.451995 39 H 13.684376 12.143329 10.262600 9.484600 10.438856 40 H 12.512101 11.533168 9.161735 8.448415 8.997723 41 H 10.077016 9.081155 6.733457 5.967473 6.559661 42 H 3.750428 3.346270 1.087561 2.180264 2.837983 43 H 4.116535 2.787523 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720742 5.027214 4.289280 3.017151 22 C 4.543450 5.721698 6.145321 5.514916 4.320932 23 C 6.514687 7.713442 8.313153 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350733 25 C 7.919942 8.925709 9.174695 8.480111 7.460697 26 C 9.050945 10.091728 10.432536 9.805127 8.779328 27 C 10.277084 11.255688 11.504892 10.834543 9.862498 28 C 10.513567 11.392122 11.470912 10.709932 9.815244 29 C 9.562301 10.378009 10.343699 9.514389 8.658687 30 C 8.234569 9.107458 9.142502 8.330749 7.408467 31 C 11.875215 12.706057 12.722810 11.943092 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337887 5.487843 6.402155 6.268398 5.287751 34 H 1.082532 2.131044 3.403935 3.850577 3.402568 35 H 3.408110 2.151614 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704537 37 H 7.375342 8.579320 9.256435 8.854198 7.743558 38 H 9.098354 10.206143 10.684461 10.143439 9.078613 39 H 11.160915 12.163149 12.472116 11.843018 10.861086 40 H 9.972163 10.691143 10.516757 9.626172 8.858099 41 H 7.563328 8.369341 8.292344 7.409960 6.523684 42 H 4.067385 5.029905 5.122782 4.187291 2.935225 43 H 4.477122 5.718408 6.190236 5.500009 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399802 0.000000 25 C 4.826484 3.621585 2.557250 1.476331 0.000000 26 C 6.053449 4.756050 3.029811 2.517071 1.405168 27 C 7.251540 6.014053 4.417456 3.789759 2.429306 28 C 7.444938 6.358942 5.235303 4.284384 2.808248 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121785 4.177527 3.802533 2.488607 1.405620 31 C 8.826772 7.775661 6.643206 5.717480 4.241361 32 H 6.660914 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301905 6.654016 7.250963 8.699100 34 H 3.901881 4.645473 6.324647 6.650968 8.023769 35 H 6.056905 7.134461 9.251455 8.982970 10.017455 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168449 39 H 8.188760 6.904824 5.071873 4.665337 3.412386 40 H 6.965970 6.202907 5.925864 4.637705 3.412164 41 H 4.485611 3.782060 4.074829 2.676650 2.150441 42 H 2.714346 3.908310 6.136949 5.939011 7.130775 43 H 2.765979 3.475563 5.226291 5.387284 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794375 2.430903 1.405319 0.000000 30 C 2.420237 2.795317 2.418412 1.388288 0.000000 31 C 3.727692 2.458356 1.433113 2.460770 3.729381 32 H 12.563096 13.813036 14.034329 13.027064 11.697848 33 H 9.559088 10.911658 11.471528 10.771618 9.400154 34 H 9.041998 10.324282 10.700810 9.861369 8.512455 35 H 11.271557 12.297745 12.209849 11.065945 9.919741 36 H 6.274998 7.346104 7.333728 6.231869 4.931444 37 H 2.894930 4.231812 5.284420 5.315833 4.323175 38 H 1.084477 2.132019 3.392664 3.878728 3.410641 39 H 2.150386 1.084236 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159609 1.084363 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342151 9.491162 9.599412 8.570658 7.283333 43 H 7.720240 8.969581 9.325623 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090130 5.274453 3.869529 0.000000 35 H 13.418122 6.260963 7.388656 4.275206 0.000000 36 H 8.652555 6.856886 5.466867 4.527233 5.863934 37 H 6.620010 10.761941 7.267147 7.078664 10.179995 38 H 4.588496 12.564327 9.291066 8.960901 11.552687 39 H 2.677953 14.697650 11.630430 11.140943 13.266527 40 H 2.681273 13.366641 11.397683 10.371518 11.180610 41 H 4.606705 10.950706 8.969361 7.953757 9.056006 42 H 10.923357 4.592460 3.849912 4.529298 6.157826 43 H 10.701588 5.142284 2.792778 4.526396 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223912 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340392 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518633 10.425834 8.902737 43 H 3.318123 6.060724 7.687989 9.794567 9.031587 41 42 43 41 H 0.000000 42 H 6.540142 0.000000 43 H 6.661192 1.782515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102935 0.0577494 0.0546046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95748 -24.70988 -24.70934 -19.19914 -14.42800 Alpha occ. eigenvalues -- -14.37240 -14.36037 -14.34763 -14.32794 -10.30581 Alpha occ. eigenvalues -- -10.29305 -10.28107 -10.27516 -10.27255 -10.26676 Alpha occ. eigenvalues -- -10.25650 -10.25615 -10.25207 -10.25119 -10.24162 Alpha occ. eigenvalues -- -10.23989 -10.23438 -10.23263 -10.23041 -10.22859 Alpha occ. eigenvalues -- -10.22738 -10.22082 -10.20991 -10.20446 -10.19025 Alpha occ. eigenvalues -- -8.01766 -5.98134 -5.97774 -5.97532 -1.22068 Alpha occ. eigenvalues -- -1.21408 -1.08361 -1.07384 -1.00155 -0.91896 Alpha occ. eigenvalues -- -0.91007 -0.89236 -0.87569 -0.85095 -0.83998 Alpha occ. eigenvalues -- -0.83832 -0.81154 -0.78182 -0.77868 -0.75473 Alpha occ. eigenvalues -- -0.74636 -0.72410 -0.67678 -0.66759 -0.64159 Alpha occ. eigenvalues -- -0.63444 -0.62089 -0.61492 -0.60767 -0.59689 Alpha occ. eigenvalues -- -0.58393 -0.57577 -0.55526 -0.54924 -0.53792 Alpha occ. eigenvalues -- -0.52959 -0.52054 -0.50976 -0.50333 -0.49658 Alpha occ. eigenvalues -- -0.48538 -0.47322 -0.46867 -0.46585 -0.45976 Alpha occ. eigenvalues -- -0.45566 -0.45280 -0.44774 -0.43981 -0.43772 Alpha occ. eigenvalues -- -0.43076 -0.43050 -0.42518 -0.41950 -0.41479 Alpha occ. eigenvalues -- -0.41195 -0.39404 -0.39208 -0.38081 -0.37915 Alpha occ. eigenvalues -- -0.37119 -0.36893 -0.36587 -0.35285 -0.34193 Alpha occ. eigenvalues -- -0.33232 -0.32842 -0.32727 -0.31903 -0.31155 Alpha occ. eigenvalues -- -0.29245 -0.28624 -0.27992 -0.27069 -0.26386 Alpha occ. eigenvalues -- -0.26144 -0.24063 -0.19315 Alpha virt. eigenvalues -- -0.16174 -0.08164 -0.03520 -0.02486 -0.00843 Alpha virt. eigenvalues -- -0.00656 0.00226 0.00414 0.02477 0.02703 Alpha virt. eigenvalues -- 0.04571 0.05227 0.06614 0.08831 0.09179 Alpha virt. eigenvalues -- 0.09447 0.10174 0.11378 0.12568 0.12978 Alpha virt. eigenvalues -- 0.13250 0.13941 0.14277 0.15185 0.15651 Alpha virt. eigenvalues -- 0.16178 0.16300 0.16437 0.17224 0.17697 Alpha virt. eigenvalues -- 0.18678 0.19068 0.19428 0.20381 0.21059 Alpha virt. eigenvalues -- 0.22372 0.22480 0.23822 0.24262 0.25415 Alpha virt. eigenvalues -- 0.26043 0.27358 0.28184 0.28734 0.30335 Alpha virt. eigenvalues -- 0.30784 0.31737 0.32755 0.33107 0.33763 Alpha virt. eigenvalues -- 0.34877 0.35679 0.37380 0.38776 0.39126 Alpha virt. eigenvalues -- 0.39838 0.41937 0.42852 0.43406 0.45642 Alpha virt. eigenvalues -- 0.46490 0.46979 0.47833 0.48100 0.48608 Alpha virt. eigenvalues -- 0.49008 0.49902 0.50619 0.51789 0.52164 Alpha virt. eigenvalues -- 0.52434 0.52744 0.52951 0.53404 0.54051 Alpha virt. eigenvalues -- 0.54537 0.54679 0.55693 0.55850 0.56242 Alpha virt. eigenvalues -- 0.56858 0.57564 0.57847 0.58342 0.58501 Alpha virt. eigenvalues -- 0.58770 0.59721 0.60495 0.60727 0.60805 Alpha virt. eigenvalues -- 0.62284 0.62603 0.63415 0.63918 0.64655 Alpha virt. eigenvalues -- 0.64823 0.65203 0.65367 0.65576 0.66424 Alpha virt. eigenvalues -- 0.68629 0.68736 0.69235 0.70061 0.70637 Alpha virt. eigenvalues -- 0.70991 0.71213 0.72316 0.73303 0.74182 Alpha virt. eigenvalues -- 0.74665 0.75452 0.75750 0.76170 0.76758 Alpha virt. eigenvalues -- 0.77316 0.77582 0.77990 0.78777 0.79338 Alpha virt. eigenvalues -- 0.80157 0.80867 0.81288 0.81693 0.82090 Alpha virt. eigenvalues -- 0.82773 0.83044 0.83861 0.84224 0.84957 Alpha virt. eigenvalues -- 0.85344 0.86166 0.86335 0.86978 0.87202 Alpha virt. eigenvalues -- 0.88328 0.88434 0.88860 0.89793 0.90900 Alpha virt. eigenvalues -- 0.91216 0.92486 0.92860 0.93450 0.94302 Alpha virt. eigenvalues -- 0.95476 0.96285 0.97255 0.97791 0.99177 Alpha virt. eigenvalues -- 0.99571 1.00934 1.02287 1.03811 1.04448 Alpha virt. eigenvalues -- 1.06227 1.08381 1.09617 1.10053 1.11071 Alpha virt. eigenvalues -- 1.11678 1.13566 1.14525 1.14815 1.16785 Alpha virt. eigenvalues -- 1.18052 1.18832 1.20732 1.20867 1.21260 Alpha virt. eigenvalues -- 1.22317 1.23155 1.23871 1.24105 1.26175 Alpha virt. eigenvalues -- 1.26568 1.28166 1.29033 1.29721 1.30451 Alpha virt. eigenvalues -- 1.30855 1.31975 1.33853 1.34291 1.34685 Alpha virt. eigenvalues -- 1.35719 1.36041 1.36471 1.36715 1.37149 Alpha virt. eigenvalues -- 1.38566 1.39166 1.39793 1.41224 1.41501 Alpha virt. eigenvalues -- 1.42607 1.43012 1.44579 1.45409 1.45876 Alpha virt. eigenvalues -- 1.46524 1.47554 1.48121 1.48634 1.49932 Alpha virt. eigenvalues -- 1.50413 1.51797 1.51976 1.53443 1.54000 Alpha virt. eigenvalues -- 1.56129 1.57390 1.60276 1.61233 1.62890 Alpha virt. eigenvalues -- 1.64949 1.65476 1.67311 1.69069 1.70404 Alpha virt. eigenvalues -- 1.71378 1.73310 1.73755 1.75394 1.75542 Alpha virt. eigenvalues -- 1.75951 1.77252 1.78115 1.78657 1.79456 Alpha virt. eigenvalues -- 1.80308 1.80836 1.81849 1.82287 1.83121 Alpha virt. eigenvalues -- 1.84156 1.85236 1.86187 1.86724 1.87264 Alpha virt. eigenvalues -- 1.87566 1.89768 1.89888 1.90678 1.91082 Alpha virt. eigenvalues -- 1.91464 1.92481 1.93237 1.93478 1.94348 Alpha virt. eigenvalues -- 1.95214 1.95424 1.95653 1.96694 1.98294 Alpha virt. eigenvalues -- 1.98827 2.00142 2.01035 2.01224 2.01989 Alpha virt. eigenvalues -- 2.03105 2.03699 2.04722 2.05086 2.05189 Alpha virt. eigenvalues -- 2.06976 2.07556 2.08456 2.09177 2.09963 Alpha virt. eigenvalues -- 2.10905 2.11828 2.13371 2.14923 2.15314 Alpha virt. eigenvalues -- 2.17876 2.18501 2.20267 2.21042 2.22844 Alpha virt. eigenvalues -- 2.23037 2.24390 2.25014 2.26257 2.26945 Alpha virt. eigenvalues -- 2.27213 2.28478 2.29165 2.29743 2.30025 Alpha virt. eigenvalues -- 2.30735 2.31098 2.33044 2.34161 2.34945 Alpha virt. eigenvalues -- 2.36376 2.37217 2.37920 2.38334 2.38789 Alpha virt. eigenvalues -- 2.39881 2.41792 2.41990 2.43165 2.43567 Alpha virt. eigenvalues -- 2.45802 2.45980 2.46680 2.47652 2.47933 Alpha virt. eigenvalues -- 2.48276 2.50120 2.50628 2.51520 2.51876 Alpha virt. eigenvalues -- 2.53332 2.54174 2.55732 2.57207 2.58243 Alpha virt. eigenvalues -- 2.58686 2.59253 2.60310 2.61747 2.62296 Alpha virt. eigenvalues -- 2.62460 2.62733 2.62979 2.64389 2.65140 Alpha virt. eigenvalues -- 2.65894 2.66932 2.68291 2.68909 2.69480 Alpha virt. eigenvalues -- 2.70613 2.73056 2.74759 2.75869 2.76565 Alpha virt. eigenvalues -- 2.79129 2.80516 2.81003 2.81867 2.82225 Alpha virt. eigenvalues -- 2.83243 2.85586 2.87311 2.88941 2.91979 Alpha virt. eigenvalues -- 2.93857 2.94281 2.95939 2.96902 3.02190 Alpha virt. eigenvalues -- 3.03443 3.04845 3.05538 3.07192 3.10693 Alpha virt. eigenvalues -- 3.12653 3.14844 3.16755 3.17377 3.19642 Alpha virt. eigenvalues -- 3.23228 3.24618 3.28815 3.31028 3.33855 Alpha virt. eigenvalues -- 3.36940 3.39197 3.40261 3.41643 3.42828 Alpha virt. eigenvalues -- 3.47217 3.48824 3.49457 3.55348 3.65720 Alpha virt. eigenvalues -- 3.77343 3.80977 3.91802 4.01175 4.02295 Alpha virt. eigenvalues -- 4.03328 4.05811 4.09029 4.09934 4.12102 Alpha virt. eigenvalues -- 4.12552 4.14632 4.16300 4.19305 4.19816 Alpha virt. eigenvalues -- 4.26193 4.29552 4.31576 4.35927 4.39160 Alpha virt. eigenvalues -- 4.39970 4.40652 4.44439 4.51012 4.60154 Alpha virt. eigenvalues -- 4.61911 4.68099 4.75272 4.87841 5.17132 Alpha virt. eigenvalues -- 5.47574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337109 -0.000000 -0.000003 0.024861 0.000269 0.000000 2 F -0.000000 9.093961 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.128290 0.000010 0.000001 0.000000 4 O 0.024861 0.000000 0.000010 8.204021 0.280600 -0.000035 5 H 0.000269 0.000000 0.000001 0.280600 0.407918 0.000003 6 N 0.000000 0.000000 0.000000 -0.000035 0.000003 6.733273 7 N 0.000000 0.000000 -0.000091 0.000076 0.000002 -0.062755 8 N -0.000032 -0.000000 -0.000276 -0.002159 -0.000169 -0.075172 9 N -0.075976 -0.000000 -0.000006 0.000194 -0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000006 0.000001 0.445593 12 C -0.000002 -0.000000 -0.000007 0.003726 -0.000295 0.507017 13 C -0.000059 0.000000 -0.003778 -0.062366 0.008425 0.005696 14 C -0.003162 -0.000018 -0.001803 0.190967 -0.025565 -0.000034 15 C 0.000843 0.004155 -0.060008 -0.034154 -0.004746 -0.000069 16 C -0.000055 -0.040819 0.002037 -0.003519 0.004160 -0.000171 17 C -0.000009 0.280186 0.000097 0.000870 -0.000115 -0.000008 18 C 0.000001 -0.043106 0.001831 -0.000005 -0.000031 0.000000 19 C -0.000002 0.004021 -0.038328 -0.000081 0.000014 0.000001 20 C -0.000058 0.000035 0.248601 0.002374 0.000396 0.000009 21 C -0.072511 0.000000 -0.003179 -0.050990 -0.003327 -0.000000 22 C 0.255401 0.000000 0.000769 -0.009435 0.001227 0.000000 23 C 0.289215 0.000000 0.000000 0.000535 -0.000159 0.000000 24 C -0.064611 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002904 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000165 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000148 -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 -0.043479 33 H 0.000041 -0.000000 0.000000 0.004652 -0.000171 -0.032406 34 H -0.000086 -0.000901 -0.000015 0.008332 0.001280 0.000003 35 H -0.000000 -0.000212 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.005023 -0.000000 0.019442 0.002895 -0.000041 -0.000000 37 H -0.029442 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000113 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013919 0.002954 -0.000220 -0.000173 43 H 0.001121 -0.000000 0.000141 -0.001589 -0.000306 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000032 -0.075976 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000091 -0.000276 -0.000006 0.000000 0.000004 -0.000007 4 O 0.000076 -0.002159 0.000194 0.000000 0.000006 0.003726 5 H 0.000002 -0.000169 -0.000001 0.000000 0.000001 -0.000295 6 N -0.062755 -0.075172 -0.000000 0.000000 0.445593 0.507017 7 N 6.792301 0.274417 -0.000000 0.000000 0.460835 -0.099001 8 N 0.274417 6.707588 0.000000 0.000000 -0.106468 0.370873 9 N -0.000000 0.000000 6.948431 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.708139 0.000000 0.000000 11 C 0.460835 -0.106468 0.000000 0.000000 4.683158 -0.113582 12 C -0.099001 0.370873 -0.000000 0.000000 -0.113582 4.688176 13 C -0.049364 0.246567 -0.000025 0.000000 0.008588 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-0.024487 -0.048465 -0.029048 0.526000 4.878700 0.473694 30 C 0.482149 -0.068916 -0.047896 -0.030300 0.473694 4.990022 31 C 0.001146 0.005322 -0.041558 0.215664 -0.041725 0.004863 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000008 37 H -0.006255 0.002657 0.000097 0.000000 0.000003 -0.000238 38 H -0.036619 0.364016 -0.034937 0.003728 0.000565 0.005251 39 H 0.003027 -0.031896 0.372655 -0.039545 0.004469 0.000627 40 H 0.003149 0.000587 0.004533 -0.040818 0.373872 -0.031470 41 H -0.039236 0.005049 0.000510 0.003749 -0.037091 0.371214 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000041 -0.000086 -0.000000 0.005023 2 F 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0.000000 24 C -0.005646 -0.012723 -0.000183 -0.000179 -0.012905 -0.000000 25 C -0.006255 -0.036619 0.003027 0.003149 -0.039236 -0.000000 26 C 0.002657 0.364016 -0.031896 0.000587 0.005049 0.000000 27 C 0.000097 -0.034937 0.372655 0.004533 0.000510 -0.000000 28 C 0.000000 0.003728 -0.039545 -0.040818 0.003749 0.000000 29 C 0.000003 0.000565 0.004469 0.373872 -0.037091 0.000000 30 C -0.000238 0.005251 0.000627 -0.031470 0.371214 0.000000 31 C 0.000000 -0.000231 -0.006455 -0.006649 -0.000198 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000105 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000089 0.000703 37 H 0.505910 0.002474 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002474 0.601386 -0.005229 0.000016 -0.000148 0.000000 39 H -0.000002 -0.005229 0.573017 -0.000149 0.000015 0.000000 40 H 0.000000 0.000016 -0.000149 0.570700 -0.004907 0.000000 41 H -0.000010 -0.000148 0.000015 -0.004907 0.562669 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526712 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.021264 43 1 S 0.001121 2 F -0.000000 3 F 0.000141 4 O -0.001589 5 H -0.000306 6 N 0.000114 7 N 0.002707 8 N -0.036756 9 N -0.000031 10 N 0.000000 11 C -0.000227 12 C -0.000891 13 C 0.375151 14 C -0.039768 15 C 0.005789 16 C 0.000010 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000019 21 C -0.002117 22 C 0.001276 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 0.001345 34 H -0.000009 35 H -0.000000 36 H 0.000077 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021264 43 H 0.566716 Mulliken charges: 1 1 S 0.328797 2 F -0.297303 3 F -0.307637 4 O -0.562761 5 H 0.330853 6 N -0.477406 7 N -0.279699 8 N -0.271777 9 N -0.489889 10 N -0.494569 11 C 0.217729 12 C 0.288122 13 C -0.024704 14 C 0.186886 15 C 0.026860 16 C -0.198187 17 C 0.354051 18 C -0.171973 19 C -0.128379 20 C 0.303610 21 C -0.082470 22 C 0.085337 23 C -0.319180 24 C 0.289589 25 C 0.095647 26 C -0.128409 27 C -0.089268 28 C 0.105800 29 C -0.083537 30 C -0.111159 31 C 0.249853 32 H 0.125002 33 H 0.142458 34 H 0.112032 35 H 0.119100 36 H 0.171471 37 H 0.170738 38 H 0.107458 39 H 0.129058 40 H 0.130769 41 H 0.133684 42 H 0.164914 43 H 0.148491 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328797 2 F -0.297303 3 F -0.307637 4 O -0.231908 6 N -0.477406 7 N -0.279699 8 N -0.271777 9 N -0.489889 10 N -0.494569 11 C 0.342731 12 C 0.430581 13 C 0.288701 14 C 0.186886 15 C 0.026860 16 C -0.086156 17 C 0.354051 18 C -0.052873 19 C -0.128379 20 C 0.303610 21 C 0.089001 22 C 0.085337 23 C -0.148442 24 C 0.289589 25 C 0.095647 26 C -0.020951 27 C 0.039790 28 C 0.105800 29 C 0.047232 30 C 0.022524 31 C 0.249853 Electronic spatial extent (au): = 102066.4215 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2744 Y= -6.4972 Z= 3.5560 Tot= 7.4118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.8642 YY= -272.1375 ZZ= -205.6517 XY= -8.6389 XZ= 28.1821 YZ= -39.6655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.0203 YY= -51.2531 ZZ= 15.2328 XY= -8.6389 XZ= 28.1821 YZ= -39.6655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.8688 YYY= -5126.6508 ZZZ= -5264.1225 XYY= -501.6099 XXY= -1399.4046 XXZ= -1179.2976 XZZ= -33.3302 YZZ= -2332.5409 YYZ= -1946.1817 XYZ= 147.5406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7911.1964 YYYY= -75107.9147 ZZZZ= -109474.5160 XXXY= -8364.8262 XXXZ= -5544.3551 YYYX= -9765.4886 YYYZ= -36339.8161 ZZZX= -1930.2502 ZZZY= -50792.3637 XXYY= -12334.2399 XXZZ= -12670.5445 YYZZ= -34917.6534 XXYZ= -9140.5167 YYXZ= -1150.5008 ZZXY= -530.7475 N-N= 2.787128242604D+03 E-N=-9.680471869972D+03 KE= 1.741330352029D+03 UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Mar 28 18:09:22 2023. Job cpu time: 1 days 7 hours 41 minutes 33.3 seconds. Elapsed time: 0 days 7 hours 56 minutes 0.6 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1